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# LINERs and their Physical Mechanisms

## 1. Introduction

Over 20 years ago, Heckman (1980) described a class of galactic nuclei whose optical spectra are quite distinct from those of both H II regions and classical active galactic nuclei (AGNs). These objects, dubbed “Low-Ionization Nuclear Emission-line Regions” (LINERs), are characterized by narrow emission lines of relatively low ionization. Specifically, membership in this class was defined by only two line-intensity ratios: \[O II\] $`\lambda `$3727/\[O III\] $`\lambda `$5007 $`1`$, and \[O I\] $`\lambda `$6300/\[O III\] $`\lambda `$5007 $`1/3`$. Since the exact divisions are somewhat arbitrary, objects formally satisfying only one of the criteria, but nearly consistent with the other, are also commonly called LINERs.

Several authors (e.g., Veilleux & Osterbrock 1987) noticed that unambiguous LINERs, such as NGC 1052, have \[N II\] $`\lambda `$6583/H$`\alpha `$ $`\stackrel{>}{}0.6`$ and \[O III\] $`\lambda `$5007/H$`\beta `$ $`\stackrel{<}{}3`$, unlike most H II regions. Kewley et al. (2001) adopted a related scheme using theoretical models. Also, some samples of LINERs in the literature have relied on only the \[O II\]/\[O III\] ratio; \[O I\] was not visible due to low signal-to-noise ratios or insufficient spectral coverage.

Heckman (1980) estimated that $`\stackrel{>}{}1/3`$ of all spiral galaxies are LINERs, and other surveys of nearby galaxies also showed that LINERs are very common, especially in early-type galaxies (Ho, Filippenko, & Sargent 1997a, and references therein). Given their great preponderance, it is important to determine whether LINERs are miniature (very low luminosity) QSOs; if so, we should certainly include them in the luminosity function of AGNs.

Although many low-luminosity “AGNs” (in quotes, because we still don’t know their exact physical nature) are LINERs, there are some exceptions, such as the Seyfert 1 nucleus of NGC 4395 (Filippenko, Ho, & Sargent 1993). Thus, “low luminosity” does not necessarily imply “low ionization.” Also, some luminous “AGNs” are LINERs, especially bright infrared galaxies.

Note that extended (few kpc) “LINER” emission is sometimes seen in galaxies having starbursts, galactic winds, or cooling flows, or in interacting/merging galaxies. These objects are not the focus of the current review, although the relevant physical mechanisms will be considered to some extent. Rather, the emphasis here is on LINERs within a radius of 200 pc from the nucleus.

Fig. 1. Spectra of NGC 7714 (a normal starburst galaxy), NGC 1667 (a Seyfert 2 galaxy), and NGC 1052 (a LINER). The relative strengths of the oxygen emission lines are used by Heckman (1980) to define LINERs.

## 2. The Palomar Observatory Galaxy Survey

An extensive survey of 486 bright, nearby galaxies that my collaborators and I conducted now makes it possible to reassess the demographics of LINERs and to determine in detail their optical characteristics. The sample consists of all galaxies with $`B_T12.5`$ mag and $`\delta >0^{}`$ (Filippenko & Sargent 1985). CCD spectra were obtained with the 5-m Hale reflector at Palomar Observatory over the wavelength ranges 4230–5110 Å and 6210–6860 Å with roughly 4 Å and 2.5 Å resolution, respectively. An atlas of spectra is presented by Ho, Filippenko, & Sargent (1995). Excellent starlight subtraction was achieved through a $`\chi ^2`$ minimization algorithm (Rix & White 1982) involving the large number ($`60`$) of absorption-line “template” galaxies in the survey. We were consequently able to measure the relative intensities of most lines to high accuracy (Ho, Filippenko, & Sargent 1997a), permitting detailed comparisons with calculations of excitation mechanisms.

We confirm that LINERs are very common (Ho, Filippenko, & Sargent 1997b), especially among early-type galaxies. An important distinction, however, is that our results are quantitatively more reliable than those of previous surveys, both in a statistical sense and for individual objects. This is due to our combination of small entrance apertures, moderate resolution, high signal-to-noise ratios, and careful starlight subtraction. If we define the LINER category to include both “pure” LINERs and “transition objects” (those with low \[O I\] $`\lambda `$6300/H$`\alpha `$ ratios; they may be LINER/H II composites), then at least 32% of all bright galaxies are LINERs. LINERs are found among $`40`$% of E, S0, and Sb galaxies, and among 60% of Sa galaxies. For comparison, none of the E–E/S0 galaxies in our sample contain H II nuclei; instead, H II nuclei reside in over 75% of late-type galaxies (Sc and later). If we temporarily assume that all LINERs and transition objects are indeed AGNs, then over 50% of E, S0, and Sb galaxies contain active nuclei; the fraction is closer to 75% for Sa galaxies. Of the complete sample of 486 galaxies in the Palomar survey, 43% are AGNs: 11% Seyfert, 19% LINERs, and 13% transition objects.

## 3. LINERS: True AGNs or Impostors?

### 3.1. Photoionization by a Nonstellar Continuum

Based on the spectroscopic resemblance between LINERs and supernova remnants, as well as on high electron temperatures ($`T_e`$) derived from the \[O III\] $`\lambda `$4363/\[O III\] $`\lambda `$5007 intensity ratio, several early studies concluded that the emission lines in LINERs are produced by shock-heated gas (Koski & Osterbrock 1976; Fosbury et al. 1978; Heckman 1980), which may have nothing to do with accretion onto a compact object. In fact, Baldwin, Phillips, & Terlevich (1981) used the line-intensity ratios observed in LINERs to define the region populated by “shock-heated galaxies” in their two-dimensional classification schemes (see also Veilleux & Osterbrock 1987).

However, the apparent continuity of LINERs and Seyfert galaxies in the Baldwin et al. (1981) diagrams, together with the discovery of significant X-ray emission in some LINERs, soon led to the development of power-law photoionization models of LINERs (Ferland & Netzer 1983; Halpern & Steiner 1983). In this view, LINERs are genuine AGNs, sustained by whatever mechanism produces the nonstellar UV continuum in QSOs (presumably accretion of matter onto a supermassive black hole), but with a low ionization parameter $`U`$ (ratio of ionizing photons to nucleons at the face of a gas cloud).

Two problems with this interpretation were that the derived value of $`T_e`$ was too high in a few objects, and that the entire set of emission-line intensity ratios in a given object could be difficult to match with low-density models (e.g., the \[O I\] $`\lambda `$6300 line was sometimes observed to be very strong). The discovery of a wide range of electron densities ($`n_e=10^2`$$`10^7`$ cm-3) in the narrow-line regions of some well-studied LINERs, based on the presence of a strong correlation between line width and critical density for de-excitation, removed or substantially ameliorated these problems (Filippenko & Halpern 1984; Filippenko 1985; Filippenko & Sargent 1988; Ho, Filippenko, & Sargent 1993) — although this is still occasionally overlooked in the literature (e.g., Dopita & Sutherland 1995; Kewley et al. 2001). For example, the value of $`T_e`$ deduced from the \[O III\] lines decreases considerably when collisional suppression of the \[O III\] $`\lambda \lambda `$4959, 5007 lines relative to \[O III\] $`\lambda `$4363 is properly taken into account.

Most recently, Barth et al. (2001) analyzed Hubble Space Telescope (HST) spectra of the LINER NGC 4579 that directly demonstrate the presence of a density gradient within the inner arcsecond of the narrow-line region. The intensity ratio of the narrow \[S II\] $`\lambda \lambda `$6716, 6731 lines exhibits a pronounced gradient, indicating a steep rise in density toward the nucleus. Moreover, the \[O I\] $`\lambda `$6300/\[S II\] $`\lambda \lambda `$6716, 6731 ratio increases sharply with decreasing distance from the nucleus. There is now no doubt that the narrow-line region is stratified, and that a range of densities must be considered. When this is done, the “high-$`T_e`$ problem” vanishes; the temperature in the O++ zone is comfortably below 20,000 K, and photoionization models work well for compact LINERs.

### 3.2. Shocks

Shock heating is clearly important in some extended LINERs — those involving superwinds, interactions, mergers, and radio jets entraining ambient material. For example, NGC 3079 (Filippenko & Sargent 1992) exhibits ample evidence of shock-excited gas, as do many IRAS galaxies. The relevance of shocks to galactic nuclei, on the other hand, is less obvious.

Dopita & Sutherland (1995, 1996) have revitalized interest in shock models of Seyferts and LINERs; the key new insights are that the shock velocities and magnetic field strengths may be very large. High-velocity shocks ($`v200`$–500 km s-1) produce energetic photons capable of ionizing unshocked upstream gas; the resulting emission-line intensity ratios are similar to those observed. Dopita & Sutherland postulate that in Seyfert nuclei, there is plenty of gas to be photoionized, while in LINERs there is a dearth of gas (and hence the high-ionization lines are weak).

High-velocity shocks may well be operating in the circumnuclear region of the LINER M87: HST UV/optical spectra of part of the central disk show strong emission lines having relative intensities in good agreement with theoretical predictions (Dopita et al. 1997). However, the UV and optical emission lines in the exact nucleus of M87 have intensity ratios that are inconsistent with the predictions of shock models (Sabra et al. 2003; Shields et al., these proceedings). Furthermore, the emission lines in most LINERs and Seyferts have FWHM $`100`$–200 km s-1, too slow for the relevant shocks. It is also energetically difficult for shocks to produce the amount of line emission seen in galactic nuclei; the gas must be repeatedly re-energized. The clear presence of a point-like source of ionizing radiation in some LINERs and Seyfert 2 nuclei, and in most type 1 Seyferts, does not appear to be explained in the current shock models. Finally, as mentioned by Andrew Wilson at this meeting, the Chandra X-ray Observatory has not revealed the presence of very hot gas in some key objects such as the Seyfert nucleus of NGC 1068. I conclude that shock heating may be dominant in some nuclear regions, but probably not in many galactic nuclei. Rather, accretion onto a compact, supermassive black hole is more likely to dominate.

### 3.3. Cooling Flows

Another alternative is that some LINERs may be cooling accretion flows (e.g., Heckman 1981; Fabian et al. 1986; Heckman et al. 1989), since optical spectra of LINERs closely resemble those of extended gas in some giant elliptical galaxies such as M87. Indeed, cursory inspection of Figure 2a in Shields & Filippenko (1990) shows that the filaments of NGC 1275 (in the Perseus cluster) easily meet the defining characteristics of LINERs. Sabra, Shields, & Filippenko (2000, and references therein) discuss several possible mechanisms to explain the energetics and spectra of the NGC 1275 filaments, but no clear picture has emerged.

Long-slit spectra of some early-type galaxies demonstrate that the emission-line intensity ratios are not very dependent on projected radial distance from the galactic nucleus (Filippenko 1984). This is very difficult to understand in the context of photoionization models, since $`U(nr^2)^1`$, and the density appears to be independent of radial distance ($`r`$) in these objects. It might, however, be consistent with the cooling-flow hypothesis. On the other hand, most LINERs are probably not cooling-flow galaxies; we don’t see extended emission-line gas of this type.

### 3.4. Stellar Photoionization

Hot, evolved, low-mass stars (post-asymptotic giant branch stars) might provide sufficient ionizing photons to produce the weak, extended \[N II\] (LINER-like) emission lines observed in some galaxies (Binette et al. 1994; Taniguchi, Shioya, & Murayama 2000). However, this is probably not applicable to most compact LINERs.

The “Warmer” hypothesis of Terlevich & Melnick (1985) has received much attention in the past, and it may be relevant in a few galactic nuclei classified as Seyferts and LINERs. However, HST spectra of Seyferts and LINERs don’t reveal the presence of Wolf-Rayet stars in almost all cases (e.g., Barth et al., these proceedings). A less extreme variant of this model is that O-star photoionization powers some LINERs, especially the transition objects (Filippenko & Terlevich 1992) and galactic nuclei having high electron densities (Shields 1992). Motivated by the UV spectrum of the LINER NGC 4569, which clearly reveals a recent starburst, extensive stellar photoionization models involving realistic star clusters have been explored by Barth & Shields (2000).

Very recently, Ho, Filippenko, & Sargent (2003) tested the stellar photoionization hypotheses by examining the stellar continua and absorption lines in their Palomar survey of nearby galactic nuclei. They find that LINERs and Seyferts generally have old stellar populations; there is no clear evidence for young stars. This applies even to LINER/H II transition objects, although enhanced star formation is sometimes visible. Similarly, Barth et al. (these proceedings) examined HST STIS spectra of 13 transition objects and generally found an old stellar population. While some of the objects are true LINERs on very small angular scales, others retain their “transition” classification. These data do not firmly support the stellar photoionization hypothesis in compact galactic nuclei; however, extended starbursts and super-starbursts are clearly relevant in many IRAS galaxies and similar objects (e.g., Kewley et al. 2001).

## 4. Tests of the AGN Hypothesis

As discussed above, there is now much circumstantial evidence that many (though not all) compact LINERs are powered by accretion, as are QSOs and genuine AGNs. The discovery that supermassive black holes are present in the nuclei of a majority of massive, nearby galaxies (e.g., Gebhardt et al. 2000) is consistent with this conclusion. Ironically, owing to an observational selection bias, the galaxies having the best existing dynamical evidence for supermassive black holes tend to be LINERs and low-luminosity AGNs whose spectra are not dominated by emission lines. But there are other, independent tests of the AGN hypothesis for LINERs, as discussed below.

### 4.1. Broad H$`\alpha `$ Emission

An important aspect of our Palomar survey is the search for broad H$`\alpha `$ emission similar to, but weaker than that found in classical type 1 Seyferts and QSOs. Indeed, one of our main goals is to quantify the luminosity function of broad-lined AGNs. Identification of broad H$`\alpha `$ emission in LINERs (“LINER 1s”) is especially significant, as these objects then become prime candidates for genuine AGNs. \[Before continuing, I note that some authors (e.g., Krolik 1999) incorrectly state that LINERs having broad permitted emission lines should be called Seyfert galaxies. Actually, however, the LINER/Seyfert classification is based on the intensity ratios of the narrow components of emission lines. The presence or absence of broader permitted lines is used to subclassify an object as “type 1” and “type 2,” respectively.\]

Our search technique and conclusions are described in detail by Ho et al. (1997c). We find that 24% of “pure” LINERs contain broad H$`\alpha `$ emission — a lower limit to the true fraction of LINER 1s, since the feature may sometimes be below our level of detectability. Very few (about 4%) of the transition objects exhibit broad H$`\alpha `$ emission. The Hubble types of the galaxies are Sbc and earlier, and the fraction is highest among E–E/S0 LINERs. Type 1 AGNs are found in 9.5% of the Palomar galaxies; they constitute 22% of all AGNs (16% of all LINERs including transition, and 37% of all Seyferts). In the HST STIS survey of transition objects by Barth et al. (these proceedings), 1 new broad-lined object was found among the 13 observed galaxies.

It is possible that the “unified model” for Seyfert galaxies (Antonucci 1993), in which a majority of type 2 Seyferts are obscured Seyfert 1s, also extends to LINERs. To test this hypothesis, we have used the Keck 10-m telescope to conduct a spectropolarimetric survey of low-luminosity AGNs (LINERs and low-luminosity Seyferts). We uncovered the first known examples of hidden broad-line regions in LINERs (including the prototypical LINER, NGC 1052), demonstrating that at least some of these objects are genuine AGNs surrounded by obscuring tori, analogous to the torus model for Seyfert nuclei and high-power radio galaxies (Barth et al. 1999a,b).

### 4.2. The Nonstellar Continuum

Another way to test the AGN hypothesis is to search for a point-like nonstellar continuum in LINERs. Since the optical continuum of LINERs is generally dominated by old, red stars, this is much more easily done at UV wavelengths. The surveys by Maoz et al. (1995) and Barth et al. (1998) revealed that only $`25`$% of LINERs harbor a compact source of UV emission. Dust probably blocks the nucleus in many cases, as suggested by the fact that the average galaxy disk inclinations of “UV-bright” and “UV-dark” nuclei are $`36^{}`$ and $`63^{}`$, respectively. The fraction of intrinsically UV-bright LINERs may therefore be closer to 50%. However, to determine the physical nature of the UV source, spectra are needed.

The first high-quality HST UV spectrum of a LINER was that of M81 (Ho, Filippenko, & Sargent 1996). It exhibits broad permitted emission lines, further reinforcing the similarity to Seyfert 1 nuclei. A featureless continuum, most likely of nonstellar origin, is detected unambiguously for the first time in M81. A UV spectrum of the LINER 1 NGC 4579 is similar to that of M81 (Barth et al. 1996), and several other LINER 1s also broadly resemble Seyfert 1s in the UV. On the other hand, some LINER 2s exhibit evidence for young starbursts (e.g., NGC 4569; Maoz et al. 1998), while the data for others are still ambiguous.

Perhaps the clearest signature thus far for AGNs in many LINERs is provided by X-ray images (e.g., Roberts & Warwick 2000; Halderson et al. 2001). The most recent evidence is the most compelling: an unresolved hard X-ray core is found in 75% of the 24 galaxies in the high-resolution Chandra HRI survey of Ho et al. (2001), including all LINER 1s, most LINER 2s, and a few transition objects. This strongly suggests that LINER 1s and most LINER 2s are genuine AGNs. In addition, ASCA measurements show that the X-ray luminosity is proportional to the H$`\alpha `$ luminosity (Terashima, Ho, & Ptak 2000), as previously found for more luminous AGNs.

Additional strong evidence for nonstellar processes in LINERs comes from radio imaging surveys (e.g., Nagar et al. 2000; Filho, Barthel, & Ho 2000, 2002): 64% of LINER 1s and 36% of LINER 2s have compact radio cores. Ho et al. (2003, in prep.) show that 80% of LINERs have a flat-spectrum radio core, with LINER 1s outnumbering LINER 2s in this regard. Only 25% of transition objects have such a core, while 0% of H II galaxies exhibit one. Complementing these results, the VLBI measurements of some LINER 1s give brightness temperatures exceeding $`10^8`$ K (Falcke et al. 2000), a clear sign of nonstellar activity.

## 5. Double-Peaked Broad H$`\alpha `$ Emission

Quite a few LINERs exhibit very broad, double-peaked H$`\alpha `$ emission. The prototypical case is that of Arp 102B (Halpern et al. 1996, and references therein; Ho et al. 2000; Shields et al. 2000). It has been shown by Eracleous & Halpern (1994) that AGNs exhibiting such profiles also distinguish themselves in several other respects. Specifically, nearly all of them are radio loud, and they tend to (a) be dominated by a stellar continuum at optical wavelengths, (b) have Balmer lines which are about twice as broad as those of typical radio-loud AGNs, and (c) have unusually strong, low-ionization forbidden lines whose intensity ratios are reminiscent of those of LINERs. Additional possible properties may include a flat far-infrared spectrum and a weak UV continuum, with little evidence for the “big blue bump.”

Halpern and collaborators have considered in some detail the possibility that the line profiles are produced by an accretion disk (Chen, Halpern, & Filippenko 1989; Eracleous & Halpern 1994). The HST spectra of Arp 102B presented by Halpern et al. (1996) strongly support the application of the accretion disk model of Dumont & Collin-Souffrin (1990a,b,c), in which the disk produces only low-ionization lines. Moreover, the work of Ho, Filippenko, & Sargent (1996), Ho (1999, and these proceedings), and others suggests that low-luminosity AGNs accreting at low rates relative to the Eddington rate have geometrically thick, ion-supported inner tori, providing a natural explanation for many of the observed properties of double-peaked AGNs.

## 6. Conclusions

I summarize this review by providing a “score card” for galactic nuclei. The first trait is the presence of a supermassive black hole. By examining lists of specific objects in papers having dynamical mass estimates, I conclude that such an object exists in most or all LINER 1s, and usually in LINER 2s as well. It is sometimes (often?) present in transition objects, and perhaps rarely in H II nuclei, although definitive conclusions cannot yet be made because there are too few good measurements of late-type galaxies (the most common H II and transition objects). The second trait, broad H$`\alpha `$ emission, is present in all LINER 1s (by definition!), some LINER 2s (in polarized flux, but occasionally barely visible in total flux as well), rarely in transition objects, and never in H II nuclei. Third, a point source emitting a nonstellar continuum (UV, X-ray, radio) is almost always present in LINER 1s, often (usually?) in LINER 2s, rarely in transition objects, and never in H II nuclei. Fourth, the stellar population is nearly always old in LINER 1s and LINER 2s, usually old (but sometimes young) in transition objects, and always young in H II nuclei. Fifth, the narrow-line gas is photoionized by a nonstellar continuum in all LINER 1s and most LINER 2s, while gas in transition nuclei can be photoionized by nonstellar or (sometimes) stellar continua, and H II nuclei are photoionized by hot stars.

From these observed characteristics, I conclude that LINER 1s are always, or almost always, genuine AGNs. Similarly, LINER 2s are often (perhaps usually) genuine AGNs. Transition objects are a mixture of AGNs and other processes (generally starbursts?); in some cases they may be hidden AGNs that will be revealed by more detailed searches. H II nuclei are powered by starbursts, regardless of whether a central black hole is present. These conclusions apply to compact nuclei, not to extended regions whose emission lines are produced by shocks, superwinds, and cooling flows.

#### Acknowledgments.

Much of my own work presented here was obtained in collaboration with Aaron Barth, Mike Eracleous, Jules Halpern, Luis Ho, Ed Moran, Wal Sargent, and Joe Shields over the course of many years. I am grateful to the Committee on Research at U.C. Berkeley and the conference organizers for providing partial travel support to attend this meeting (and the latter for their incredible patience while waiting for my written review!). I also acknowledge the financial support of NASA grant NAG 5-3556, as well as NASA grants GO-8607 and GO-8684 from the Space Telescope Science Institute, which is operated by AURA, Inc., under NASA contract NAS5–26555.

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# Exotic phases in compact stars

## 1 Introduction

Recent developments in dense matter physics indicates that at sufficiently high density there is a possibility of phase transition from hadronic matter to color-flavor-locked quark matter. This quark matter is different from the unpaired quark matter in the way that quarks with all three flavors and colors form Cooper pairs near their Fermi surfaces as their interaction is attractive in the color antisymmetric channel. The formation of diquark condensates breaks the color gauge symmetry . The CFL configuration of the 3 flavor quarks is believed to be the true ground state of matter at very high density.

The CFL phase is of special interest in the context of compact stars, where the density may rise up to a few times normal nuclear matter density. In the high-density core, recently there have been studies on nuclear-CFL quark matter phase transition  and its impact on the structure of dense star. Also, the structure of compact star including pure CFL quark matter have been studied by others . The color superconducting phase in the interior of compact stars has also been constructed in the Nambu-Jona-Lasino model . In this paper, we study a phase transition of hadronic matter to CFL quark matter and its impact on the structure of compact stars. Along with CFL matter, hyperons and $`K^{}`$ condensate may also co-exist in the compact star interior. We investigate the effect of all three forms of exotic matter on the equation of state (EoS) and mass-radius profile of dense stars. The theoretical investigation of mass-radius profile of stars is important because this can be directly compared to observations, which leads to determination of the correct EoS and compositions of compact stars core.

## 2 Formalism

To describe the hadronic phase, we employ the density-dependent relativistic hadron (DDRH) model  for baryon-baryon interaction which is given by the Lagrangian density

$`_B={\displaystyle \underset{B}{}}\overline{\mathrm{\Psi }}_B\left(i\gamma _\mu ^\mu m_B+g_{\sigma B}\sigma g_{\omega B}\gamma _\mu \omega ^\mu {\displaystyle \frac{1}{2}}g_{\rho B}\gamma _\mu 𝝉_B𝝆^\mu +{\displaystyle \frac{1}{2}}g_{\delta B}𝝉_B𝜹\right)\mathrm{\Psi }_B`$
$`+{\displaystyle \frac{1}{2}}\left(_\mu \sigma ^\mu \sigma m_\sigma ^2\sigma ^2\right)+{\displaystyle \frac{1}{2}}\left(_\mu \delta ^\mu \delta m_\delta ^2\delta ^2\right){\displaystyle \frac{1}{4}}\omega _{\mu \nu }\omega ^{\mu \nu }`$
$`+{\displaystyle \frac{1}{2}}m_\omega ^2\omega _\mu \omega ^\mu {\displaystyle \frac{1}{4}}𝝆_{\mu \nu }𝝆^{\mu \nu }+{\displaystyle \frac{1}{2}}m_\rho ^2𝝆_\mu 𝝆^\mu .`$
The interactions among baryons are mediated by the exchange of $`\sigma `$, $`\omega `$, $`\rho `$ and $`\delta `$ mesons. Here meson-baryon vertices are dependent on vector density and determined using Dirac-Brueckner-Hartree-Fock (DBHF) calculations. In addition to all the species of the baryon octet, we consider antikaon condensation of $`K^{}`$ mesons in the hadronic phase and the Lagrangian density for (anti)kaon condensation in the minimal coupling scheme is, $`_K=D_\mu ^{}\overline{K}D^\mu Km_K^2\overline{K}K`$, $`D_\mu =_\mu +ig_{\omega K}\omega _\mu +ig_{\rho K}𝝉_K𝝆_\mu /2`$ being the covariant derivative and $`m_K^{}`$, the effective mass of antikaons given by $`m_K^{}=m_Kg_{\sigma K}\sigma \frac{1}{2}g_{\delta K}\tau _{3\overline{K}}\delta `$ .

We perform our calculations in the mean field approximation and the density-dependent meson-nucleon vertices are obtained from microscopic Dirac-Brueckner calculations of symmetric and asymmetric nuclear matter using Groningen nucleon-nucleon potential . The meson-hyperon vertices are also made density dependent using hypernuclear data  and the scaling law . However, meson-(anti)kaon couplings remain density-independent.

The pure quark matter is composed of paired quarks of all flavors and colors and neutral kaons which are Goldstone bosons arising due to the breaking of chiral symmetry in the CFL phase . Color neutrality is imposed in the CFL phase and this automatically leads to electric charge neutrality . The free energy of the CFL quark matter to order $`\mathrm{\Delta }^2`$ is given by  $`\mathrm{\Omega }_{CFL}^q=\frac{1}{\pi ^2}_{i=1}^9_0^\nu p^2(\sqrt{p^2+m_i^2}\mu _i)𝑑p\frac{3\mathrm{\Delta }^2\mu ^2}{\pi ^2}+B,`$ where $`\mathrm{\Delta }`$ is the gap and B is the bag constant, $`\mu `$ and $`\nu `$ are average chemical potential and common Fermi momentum of quarks related as $`\nu =2\mu \sqrt{\mu ^2+\frac{m_s^2}{3}}`$, $`\mu _i`$ and $`m_i`$ are chemical potential and mass of quarks respectively. The quark number densities are $`n_u=n_d=n_s=\frac{(\nu ^3+2\mathrm{\Delta }^2\mu )}{\pi ^2}`$. And, the electron chemical potential ($`\mu _e`$) vanishes as the CFL matter is electric charge neutral. There is also a possibility of $`K^0`$ condensation  in the CFL matter through which it relaxes under stresses such as non-zero strange quark mass and electron chemical potential. The thermodynamic potential ($`\mathrm{\Omega }_{CFL}^{K^0}`$) due to $`K^0`$ condensate is given by Ref.. The pressure in the CFL+$`K^0`$ phase is given by $`P^{CFL}=\mathrm{\Omega }_{CFL}^q\mathrm{\Omega }_{CFL}^{K^0}`$ and the energy density ($`ϵ^{CFL}`$) is obtained from the Gibbs-Duhem relation.

We have considered a first order phase transition from hadronic matter to color-flavor-locked matter. The mixed phase of hadronic matter consisting of hyperons and antikaon condensate and the CFL phase is governed by Gibbs phase rules which read, $`P^h=P^{CFL}`$ and $`\mu _n=3\mu `$ where $`\mu _n`$ is chemical potential of neutron. The condition of baryon number conservation $`n_b=(1\chi )n_b^h+\chi n_b^{CFL}`$ is maintained globally, where $`\chi `$ is the volume fraction of CFL phase in the mixed phase and $`n_b^h`$ and $`n_b^{CFL}`$ are baryon densities in the hadronic and CFL phase respectively. However, global charge neutrality condition is relaxed and electric charge neutrality in the hadronic phase and color charge neutrality in the CFL phase are imposed locally . The total energy density in the mixed phase has contribution from both the hadronic and CFL phases and is given by $`ϵ=(1\chi )ϵ^h+\chi ϵ^{CFL}`$.

## 3 Results & Discussions

The equation of state (EoS) for compact star matter with hadronic phase consisting of $`K^{}`$ condensate in addition to hyperons are exhibited in Figure 1a for the parameter set of $`B^{\frac{1}{4}}=180MeV`$, $`m_s`$= 150 MeV, and $`U_{\overline{K}}(n_0)=180`$ MeV but for a range of possible values of $`\mathrm{\Delta }`$ (30-100 MeV) \[See:Table-1\]. The two boundaries of mixed phase is identified by the two kinks. For lower $`\mathrm{\Delta }`$ values the mixed phase appears at higher density, for example when $`\mathrm{\Delta }`$ =30 MeV it starts at 4.73$`n_0`$ and continues for a short density range up to 5.19$`n_0`$, while for $`\mathrm{\Delta }=57`$MeV CFL sets in earlier at 2.27$`n_0`$ and terminates at 3.94$`n_0`$. Here, $`\mathrm{\Lambda }`$ and $`\mathrm{\Xi }^{}`$ appear before mixed phase, while $`K^{}`$ condenses before the mixed phase for $`\mathrm{\Delta }=30`$MeV and in the mixed phase for $`\mathrm{\Delta }=57`$MeV. But it is interesting to note that the early appearance of CFL phase for $`\mathrm{\Delta }`$=100 MeV at 1.43$`n_0`$ does not allow other exotic components of matter such as hyperons and $`K^{}`$ condensate to appear in the system. Here the hadronic phase essentially consists of nucleons only. The early commencement of CFL phase for $`\mathrm{\Delta }=100`$MeV though makes the EoS soft at the lower density regime, the overall EoS in this case is quite steep. In fact this EoS is the steepest of all the cases discussed here and has considerable effect on the structure of the star. However, $`K^0`$ condensate in the CFL phase does not have any significant contribution towards the energy density term.

In Figure 1b mass-radius profile has been displayed for the corresponding EoS of Figure 1a. The filled patterns correspond to the maximum masses, the values are given in Table I. It is observed that softer the overall EoS, lower is the maximum mass. Our results of mass-radius are consistent with the recent observations by Chandra X-ray observatory and Hubble Space Telescope (HST) on the isolated neutron star RX J185635-3754. Analysis of Chandra data gives an radiation radius of $`1012`$ km , while HST data predict a radius R=$`11.4\pm 2`$ km ; these observations can be well explained with compact stars having a hadronic matter consisting of all three forms of exotic matter i.e. hyperons, Bose-Einstein condensate of $`K^{}`$ mesons and CFL quark matter. Also, the values of maximum masses, which we have obtained, are in good agreement with the Hulse Taylor pulsar of mass 1.44$`M_{solar}`$.

Moreover, we have found a stable sequence of superdense stars beyond the neutron star branch for the parameter set of $`B^{\frac{1}{4}}=180MeV`$, $`m_s`$= 150 MeV and $`U_{\overline{K}}(n_0)=180`$ MeV and $`\mathrm{\Delta }`$=57 MeV. The second set of solutions are called the third family of compact stars. It is interesting to note that the radii in the third family branch are smaller than their counterparts in neutron star branch.

The density-radius profiles of the maximum mass stars corresponding to the EoS that yields two stable maxima are shown in Figure 2, the maximum masses being 1.464 $`M_{solar}`$ and 1.492 $`M_{solar}`$ for the neutron star and third family branch respectively. We find that the maximum mass neutron star of radius 12.38 km has a mixed hadronic-CFL matter core up to a radius of 3 km. The third family maximum mass star, on the other hand, has a pure CFL matter core up to 6.39 km out of total 9.96 km radius. It is also interesting to note that the variation of density with radius is very fast in the third family branch unlike that of the neutron star. The rise of density in the third family branch is steep but continuous.

In figure 3 we compare the distribution of particles in two stars-one from the neutron star branch and another from the third family branch and observe that they have got quite different compositions. The neutron star interior contains a mixed phase which is mainly dominated by CFL+$`K^0`$, though contains a considerable fraction of n, p, hyperons, antikaon condensate and leptons (Figure 3a). The core of the third family star however is made up of pure CFL+$`K^0`$ matter. The hadronic matter here disappears very sharply as soon as CFL phase starts; the distribution of particles in the mixed phase can be viewed from the inset picture of Figure 3b, it exists for a narrow radius strip. It is noted that $`\mathrm{\Xi }^{}`$ appears just before the onset of the mixed phase and lepton density drops. But $`\mathrm{\Xi }^{}`$ fraction itself drops very soon as CFL phase sets in. $`K^{}`$ condense in the mixed phase which rapidly replaces leptons and grows fast, causes proton fraction to rise. But with the rising CFL fraction, all the hadrons melt into quarks and the core consists of CFL+$`K^0`$ matter only. However, the crusts of both the branches contain n, p and leptons.

## 4 Summary

We have studied a first order phase transition from hadronic matter to CFL quark matter. The hadronic part has been described in the framework of DDRH model and some exotic forms of matter such as hyperons and antikaon condensate have been considered in this phase. The CFL phase contains Goldstone boson $`K^0`$. We have found that the early appearance of any of the exotic matters delays the onset of others. Also, a smaller value of gap supports softer EoS leading to smaller maximum mass stars. We have obtained a stable sequence of compact stars beyond the known neutron stars branch, that we call the third family stars. The third family stars contain a pure CFL+$`K^0`$ core, while the neutron stars have a mixed hadronic and CFL+$`K^0`$ core. We have also shown that the compact stars in the third family have smaller radii compared to their counterparts in the neutron star branch.

Acknowledgments:

S. B. would like to thank Department of Science & Technology, India for partial financial support to present these results in SQM2003 and also NSF (Grant no. PHY-03-11859).

## References


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# Specific heat at constant volume in the thermodynamic model

## Abstract

A thermodynamic model for multifragmentation which is frequently used appears to give very different values for specific heat at constant volume depending upon whether canonical or grand canonical ensemble is used. The cause for this discrepancy is analysed.

The motivation for this work is just one puzzle. A thermodynamic model, often used for fitting data, appears to give very different answers for specific heat at constant volume depending upon whether the canonical or the grand canonical ensemble is used. We wish to resolve this issue. The relevant papers are  and . Although for practical applications a much more sophisticated two component version of the model is used,  here, as in  we use one kind of particle as in the original formulation . If a system has $`A`$ nucleons in a volume $`V`$ at temperature $`T`$ the system can break up into various composites which have a binding energy consisting of volume and surface energies. Excited states of the composite can also be included. Assuming that the break up takes place only according to availability of phase space, it was shown in  that this problem for $`A`$ nucleons can be solved numerically with arbitrary accuracy very easily. One can also solve the problem in a grand canonical ensemble . We do not give any details here as they are given in many places including .

By specific heat we will always mean specific heat per particle. It was shown in the original paper  that for a fixed $`A`$, the total number of particles and a fixed $`V`$, the specific heat as a function of temperature went through a maximum at a certain temperature which was labelled the boiling temperature. A numerical calculation which is rather easy and can be made sufficiently accurate showed that for a fixed $`\rho A/V`$ if we increase the number of particles the height of the peak rises and the width decreases. Since one sees no reason why this behaviour should change at certain high value of $`A`$, it was concluded that the specific heat behaves like a delta function in the limit $`A\mathrm{}`$. There is a physics picture one can associate with this. Below the boiling temparature there is a blob of liquid. Just above the boiling temperature this blob changes into a system of smaller composites and nucleons. Qualitatively a delta function would emerge if a finite fraction rather than an infinitesimal fraction of the blob converts into gas with an infinitesimal increase of temperature.

In Fig. 1 we show the specific heats in the canonical model for $`\rho =\rho _0/2.7`$ for $`A=200`$ and $`A=2000`$. All calculations shown here will be at this $`\rho `$. The grand canonical results are also shown in the figure. For grand canonical we solve

$`\rho ={\displaystyle \underset{k=1}{\overset{k_m}{}}}k\mathrm{exp}(k\beta \mu )\stackrel{~}{\omega }_k,`$ (1)
where $`k_m`$ is the number of nucleons in the largest cluster allowed in the system. Here

$`\stackrel{~}{\omega }_k`$ $`=`$ $`{\displaystyle \frac{(2\pi mTk)^{3/2}}{h^3}}\mathrm{exp}(a_vk\sigma (T)k^{3/2}+kT^2/ϵ_0),\mathrm{for}k>1`$ (2)
$`=`$ $`{\displaystyle \frac{(2\pi mT)^{3/2}}{h^3}},\mathrm{for}k=1.`$ (3)
To do the grand canonical calculation for $`A`$=2000 we set $`k_m`$ in the above equation at 2000. The average value of $`<n_k>`$ is then given by,

$`<n_k>=\mathrm{exp}(k\beta \mu )\stackrel{~}{\omega }_k\times V`$ (4)
where $`V`$ is the appropriate value of 2000 nucleons at freeze-out, i.e., $`V=2000\times 2.7/\rho _0`$. Denoting $`<n_k>`$ as the average number of composites which has $`k`$ nucleons (i.e., the average number of trimers is $`<n_3>`$) we have

$$\underset{k=1}{\overset{2000}{}}k<n_k>=2000.$$
(5)
It should be realised that all $`A`$’s (upto $`\mathrm{}`$) are included in the grand canonical ensemble but setting $`k_m`$=2000 in eq. (1) signifies that the largest cluster has 2000 nucleons. In terms of canonical partition functions one has

$$Q_{gr.can}=\underset{K=0}{\overset{\mathrm{}}{}}\mathrm{exp}(\beta \mu K)Q_{K,k_m}$$
(6)
where $`Q_{K,k_m}`$ is the canonical partition function of $`K`$ nucleons but with the restriction that the largest cluster has only $`k_m(=2000)`$ nucleons. The quantity $`\beta \mu `$ is known from solving eq.(1) with $`k_m`$=2000. Similar arguments hold when $`k_m`$=200 but we will not discuss this case and concentrate only on $`A=k_m=2000`$.

Fig.1 shows that the specific heats in the canonical and grand canonical models are very different. In both the models, the peak value of the specific heat increases when we go from 200 to 2000 particles and the widths decrease but the results are much more dramatic in the canonical model. Since $`A`$=2000 is a large number in the context of nuclear physics, we try to understand the cause of this difference. In particular it is not obvious that the specific heat in the grand canonical model will attain extraordinary heights and/or miniscule widths. We will show that the cause of discrepancy between the canonical and grand canonical models is the very large fluctuation in the particle number in the grand canonical ensemble. We can investigate this in two ways, one more detailed than the other. We note that

$`Q_{gr.can}=\mathrm{exp}({\displaystyle \underset{k=1}{\overset{2000}{}}}V\stackrel{~}{\omega }_ke^{k\beta \mu })`$ (7)
and we can calculate fluctuation exploiting the well-known relation

$`{\displaystyle \frac{1}{\beta ^2}}{\displaystyle \frac{^2lnQ_{gr.can}}{^2\mu }}`$ $`=`$ $`<A^2><A>^2`$ (8)
$`=`$ $`{\displaystyle \underset{k=1}{\overset{2000}{}}}k^2<n_k>`$ (9)
But we can also exploit the fact that we know $`Q_{K,k_m}`$ upto rather large values of $`K`$ and the value of $`\beta \mu `$ from the grand canonical calculation. Hence we can use the equation (5) also to calculate fluctuation. For practical reasons, the upper limit of $`K`$ will have to be cut off. The upper limit of $`K`$ in the sum above was 10,000. Since we are investigating $`A`$=2000 one might a priori assume this should be adequate.

The fluctuations calculated from eqs.(5) and (7) are shown in Fig. 2. One sees that there is a temperature above which the fluctuations are small. At these temperatures the grand canonical value of specific heat is indistinguishable from the canonical value. But as temperature is lowered, fluctuations grow rapidly and the results begin to diverge.

It is interesting to study fluctuations further. The probability of $`K`$ particles being in the grand canonical ensemble is $`e^{K\beta \mu +lnQ_K}`$ (Eq. 5) and we plot in Fig.3 $`\mathrm{exp}[\beta \mu (KA)+lnQ_KlnQ_A]`$. This takes the value 1 at $`K=A`$ and in the normal picture of grand canonical ensemble, would drop off rapidly on either side of $`A`$. This does happen at temperature higher than the boiling temperature. The case at temperature T=7.7 MeV corresponds to a standard scenario. But the situation at temperature 7.3 MeV is drastically different. The probability does not maximise at $`K=A`$ but at a lower value. It is also very spread out with a periodic structure. At temperature 2.0 MeV, the probability of having no particle is higher than the probability of having $`K=A`$. We notice that here also there is a periodicity in the probability distribution. The periodicity is 2000 and is linked with the fact that in the case studied the largest composite has 2000 nucleons and at low temperatures, this composite will play a significant role.

We can now understand why the specific heat curve is so flat in the grand canonical ensemble in Fig 1. Even though the average number $`A`$ is 2000, the ensemble contains large components of $`K<A`$ (thus have lower density and peaks of specific heat below 7.1 MeV) and $`K>A`$ (which have peaks at higher than 7.1 MeV). It is this smearing which makes the specific heat peak much lower and much wider.

In Fig. 4 we have shown canonical and grand canonical results for the total energy of 2000 particles. The canonical result suggests that starting from a low temperature, energy increases at a finite rate (implies a finite value of $`C_V`$), followed by a sudden rise (will lead to infinite specific heat), followed again by a regular behaviour. Thus the transition region is marked by two different values of $`C_V`$ with a delta function switched in between. In the grand canonical model for 2000 particles one sees only the discontinuity in the value of $`C_V`$. If one was calculating the $`C_V`$ directly in either the canonical or grand canonical model and for a very large system there is indeed a delta function in $`C_V`$, one will miss the delta function since it has zero width. To see that there is indeed one, we should instead calculate the total energy and see that at a given temperature $`T`$ there is a huge difference in the total energy for an infinitesimal increase in $`T`$.

One might get the impression that for finite systems the use of a grand canonical ensemble is very dangerous. For many observables it is quite acceptable. However, a recent work shows  that interpreting data according to grand canonical ensemble can lead to a serious error in estimating temperature. It thus depends on the particular observable being calculated.

Returning briefly to the interesting periodicity seen in Fig.3, it arises because at low temperatures it is advantageous for the system to form large clusters. In the example studied in Fig. 3 where the largest cluster size was 2000, at temperature 2 MeV when the system has 8000 nucleons we have essentially 4 clusters, each of size 2000 (we are confining ourselves to canonical calculation of course). This becomes less precise at higher temperature. For example at 6 MeV temperature if the system has 4100 nucleons nearly 4000 of them are distributed in large clusters (more precisely, on the average, 3950.22 nucleons are bound in clusters of sizes between 1800 and 2000) and nearly 100 of them are in lighter clusters (149.78 on the average). If we now go to a system of 6100 nucleons, on the average 5940.22 are bound in very heavy clusters and 159.78 in lighter clusters. Approximately speaking, at low temperatures, $`lnQ_{K+2000}lnQ_K+ln(V\stackrel{~}{\omega }_{2000})`$.

The low temperature periodic structure at $`T=2`$ MeV can be qualitatively understood using the following results. As $`T0`$, the system will go to the largest cluster allowed, and in this case, $`k_m=2000`$. For example, at $`K=10,000`$ (the total number of nucleons in the system) a result of 5 clusters of size 2000 follows. The mean number of cluster of size $`k_m(=2000)`$ is:

$`<n_{k_m}>`$ $`=`$ $`\omega _{k_m}{\displaystyle \frac{Q_{Kk_m}}{Q_K}}`$ (10)
Also the factorial moment $`<n_{k_m}(n_{k_m}1)>`$ is given by,

$`<n_{k_m}(n_{k_m}1)>`$ $`=`$ $`(\omega _{k_m})^2\left({\displaystyle \frac{Q_{K2k_m}}{Q_K}}\right).`$ (11)
And in general,

$`<n_{k_m}(n_{k_m}1)\mathrm{}(n_{k_m}n+1)>`$ $`=`$ $`(\omega _{k_m})^n\left({\displaystyle \frac{Q_{Knk_m}}{Q_K}}\right).`$ (12)
Thus the points at 8000, 6000, 4000, 2000 and 0 can be related to the factorial moments of the $`n_{k_m}`$ distributions as $`T0`$. At $`T=0`$ these are $`5\times 4\times 3\times 2\times 1,5\times 4\times 3\times 2,5\times 4\times 3,5\times 4`$ and 5 at $`K=0,2000,4000,6000`$ and at 8000 respectively. The heights of the peaks in Fig. 3 will be determined by,

$`\frac{1}{\omega _{_m}^{}{}_{}{}^{n}}<n_{k_m}(n_{k_m}1)\mathrm{}(n_{k_m}n+1)>\frac{Q_K}{Q_{k_m}}e^{\beta \mu (K(n+1)k_m)}`$

as $`T0`$. Even at $`T=2`$ MeV, this expression is very accurate.

We acknowledge communications from K. A. Bugaev and I. Mishustin. This work is supported in part by the Natural Sciences and Engineering Research Council of Canada, Fonds Nature et Technologies of Quebec and the U.S. Department of Energy Grant No. DE FG02-96ER40987.


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# Minority Game With Peer Pressure

## I Introduction

Minority Game (MG) MG1 ; MG2  — a game proposed by Challet and Zhang under the inspiration of the El Farol bar problem Elf  — is a simple model showing how selfish players cooperate with each other in the absence of direct communication. It succinctly captures the self-organizing global cooperative behavior which is ubiquitously found in many social and economic systems.

In MG, $`N`$ inductive reasoning players have to choose one out of two choices independently in each turn. Based only on certain commonly available global information, each player has to decide one’s choice by means of his/her current best working strategy or mental model. Those who end up in the minority side (i. e., the choice with the least number of players) win. Although its rules are remarkably simple, MG exhibits very rich self-organized collective behavior MGNu1 ; MGNu2 ; MGNu3 . Moreover, the dynamics of MG can be explained by the so-called crowd-anticrowd theory CAC1 ; CAC2 ; CAC3  which stated that fluctuations arisen in the MG is resulted from the interaction between crowds of like-minded agents and their anti-correlated partners.

However, in the real world, people usually do not only consider the global information when they make decisions. In fact, they may also consult the opinion of their neighbors before making decisions. For example, it is not uncommon for people to consider both the recommendation of their peers (local information) and the stock price (global information) in deciding which stock to buy from the market. Hence, it is instructive for us to incorporate the local information into the MG model to gain more insights on this kind of social and economic systems.

In the past few years, many researchers have studied a few variations of MG with local information LMG1 ; LMG2 ; LMG3 ; LMG4 . However, players can only make use of either the global or local information in each turn in these models. In contrast, people often make their decisions according to both the global information and their local information in many social and economic phenomenon. On the other hand, Quan *et al.* introduced the local information in the evolutionary minority game (EMG) LEMG . Since we want to focus on how are players affected by their local information in a *non-evolutionary* game, we shall not consider the EMG with local information here. With the above consideration in mind, we would like to propose a model of MG where players use both the local and global information in an unbiased manner for making decision.

In Section II, we introduce a new model called the Networked Minority Game (NMG). It is a modified MG model in which all players can make use of not only the global information but also the local information from their neighbors that are disseminated through a network. Results of numerical simulations are presented and discussed in Section III. Lastly, we conclude by giving a brief summary of our work in Section IV.

## II Our Networked Minority Game

In this Section, we would like to show how to construct the Networked Minority Game (NMG) model. In this repeated game, there are $`N`$ heterogeneous inductive reasoning players whose aim is to maximize one’s own profit in the game. In every turn, each player has to choose one out of $`N_c`$ alternatives with label $`\{0,1,\mathrm{},N_c1\}`$. The global minority choice, denoted as $`\mathrm{\Omega }_g(t)`$ at time $`t`$, is simply the least popular choice amongst all players in that turn. (Note that the global minority choice is the least popular choice that are chosen by a non-zero number of players; and it is chosen randomly amongst the choices with the least non-zero number of players in case of a tie.) The players picked the global minority choice gain one unit of wealth while all the other lose one.

Unlike in MG, not only the global information is delivered to each player as one’s external information in our model. Nevertheless, the global information given to players are the same in these two models. In NMG, we call it the global history $`(\mathrm{\Omega }_g(tM_g),\mathrm{\Omega }_g(tM_g1),\mathrm{},\mathrm{\Omega }_g(t1))`$ which is simply the $`N_c`$-ary string of the global minority choice of the last $`M_g`$ turns. The global history can only take on $`P_gN_c^{M_g}`$ different states. We label these states by an index $`\mu _g=1,\mathrm{},P_g`$ and denote the global history $`(\mathrm{\Omega }_g(tM_g),\mathrm{\Omega }_g(tM_g1),\mathrm{},\mathrm{\Omega }_g(t1))`$ by the index $`\mu _g(t)`$.

Besides global information, local information is also distributed via a network to all players in NMG such that individual player receive one’s local information from a different source. In this game, we arrange all the players with label $`\{1,\mathrm{},N\}`$ on a ring (see fig. 1) where the local information of a player is based on the choices of this player and his/her nearest neighbors on the ring. Specifically, the local information given to the $`i`$th player is the so-called local history $`(\mathrm{\Omega }_l^i(tM_l),\mathrm{\Omega }_l^i(tM_l1),\mathrm{},\mathrm{\Omega }_l^i(t1))`$ which is simply the $`N_c`$-ary string of the local minority choice of this player of the last $`M_l0`$ turns. (Note that we do not consider the case of $`M_l=0`$ since it is equivalent to MG.) Here, the local minority choice of the $`i`$th player at time step $`t`$, $`\mathrm{\Omega }_l^i(t)`$, refers to the least popular choice amongst this player and his/her nearest neighbor on the ring at this time step. (In other words, $`\mathrm{\Omega }_l^i(t)`$ is the least popular choice amongst $`(i1)`$th, $`i`$th and $`(i+1)`$th player.) However, unlike the global minority choice, the local minority choice could be an alternative that nobody chooses. In case of a tie, $`\mathrm{\Omega }_l^i(t)`$ is chosen randomly amongst the choices with the least number of players. The local history can only take on $`P_lN_c^{M_l}`$ different states. We again label these states by an index $`\mu _l=1,\mathrm{},P_l`$ and denote the local history of the $`i`$th player $`(\mathrm{\Omega }_l^i(tM_l),\mathrm{\Omega }_l^i(tM_l1),\mathrm{},\mathrm{\Omega }_l^i(t1))`$ by the index $`\mu _l^i(t)`$. By the way, it is easy to extend NMG to the case where players are connected on a different topology. For example, we can arrange players on a dynamically random chain in which each player is connected to two randomly chosen players and all the connections between players change at every time step.

In brief, each player is given a $`N_c`$-ary string of length $`M=M_l+M_g`$ storing both the global and local history to decide his/her choice. Players can only interact indirectly with each other through the global history $`\mu _g(t)`$ and their local history $`\mu _l^i(t)`$. However, how does each player make use of such external information to decide one’s choice in the NMG? He/She does so by employing strategies to predict the next minority choice according to both the global and local information where a strategy is a map sending individual combination of global and local history ($`\mu _g`$,$`\mu _l`$) to the choice $`\{0,1,\mathrm{},N_c1\}`$. A strategy $`s`$ can be represented by a vector $`\stackrel{}{s}(\chi _s^{(1,1)},\chi _s^{(1,2)},\mathrm{},\chi _s^{(P_g,P_l)})`$ where $`\chi _s^{(\mu _g,\mu _l)}`$ is the minority choice predicted by the strategy $`s`$ for the input $`(\mu _g,\mu _l)`$.

In our model, each player picks $`S`$ randomly drawn strategies from the strategy space before the game commences. (We will discuss about the strategy space in depth later on.) Just like in MG, strategies in NMG are not evolving, i. e., players are not allowed to revise their own $`S`$ strategies during the game. At each time step, each player uses his/her own best working strategy to guess the next global minority choice. But how does a player decide which strategy is the best? Players use the virtual score, which is simply the hypothetical profit for using a single strategy throughout the game, to evaluate the performance of a strategy. The strategy with the highest virtual score is considered as the best one.

Since inductive reasoning players do not know whether a strategy is good or not before the game commences, we cannot restrict players to have “good strategies” only. As a result, all strategies in our model must be unbiased to the input, i. e. the global and local history. Thus all the strategies employed in NMG can be picked from the full strategy space which is constituted by all the possible strategies for the input. (It is obvious that these strategies have no bias for any input.) There is a total of $`N_c^{N_c^M}`$ distinct strategies in the full strategy space for our model. Nevertheless, it is very probable that a large number of strategies exist in this full strategy space even $`N_c=2`$. Consequently, we would like to pick strategies from the reduced strategy space MG2 ; MGNu1  to enhance computational feasibility.

The reduced strategy space is only composed of strategies which are significantly different from each other. Thus it characterizes the diversity of strategies in the full strategy space and we can use it instead of the full strategy space without altering the properties and dynamics of the game. How can we construct the reduced strategy space for NMG? To answer this question, let us look at the reduced strategy space of MG first. For MG, the reduced strategy space consists of mutually uncorrelated and anti-correlated strategies only. Challet and Zhang showed that the maximal reduced strategy space of the original 2-choice MG, denoted as $`V_2(M)`$ for a 2-choice game with length of global history $`M`$, is composed of $`2^M`$ pairs of mutually anti-correlated strategies where any two strategies from different anti-correlated strategy pairs are uncorrelated with each other MG2 ; MGNu1 . Therefore, there is a total of $`2^{M+1}`$ different strategies in $`V_2(M)`$. (Note that there are other smaller reduced strategy spaces consisting of less number of strategies for MG MCMG ; RMG ; RMG2 .) It can be shown that, in general, the maximal reduced strategy space $`V_{N_c}(M)`$ for $`N_c`$-choice MG is composed of $`N_c^M`$ ensembles of mutually anti-correlated strategies where any two strategies from different anti-correlated strategy ensembles are uncorrelated with each other MCMG ; RMG ; RMG2 . Moreover, $`V_{N_c}(M)`$ consists of $`N_c^{M+1}`$ distinct strategies.

For NMG, it seems reasonable for us to define the reduced strategy space $`R_{N_c}(M)`$ to be the maximal reduced strategy space of MG. However, we find that the cooperative behavior of the players in NMG using $`V_{N_c}(M)`$ and the full strategy space are greatly different from each other. Indeed, such a discrepancy is due to the bias of the strategies of $`V_{N_c}(M)`$ to some of the input (the global and local history) in our model. Hence, we should not use $`V_{N_c}(M)`$ to substitute the full strategy space in NMG. In fact, we must define the reduced strategy space $`R_{N_c}(M)`$ in a different way.

For NMG, a strategy $`\stackrel{}{s}`$ is unbiased to the input if it satisfies the following conditions:

* Simply looking at the predictions of this strategy for a *given* global history does not give us any information about its predictions for any other global history.
* Simply looking at the predictions of this strategy for a *given* local history does not give us any information about its predictions for any other local history.

Accordingly, we define the reduced strategy space of NMG as follows:

$`R_{N_c}(M)=\{\begin{array}{cc}\{(s_1,s_2,\mathrm{},s_{P_l}):s_1,s_2,\mathrm{},s_{P_l}V_{N_c}(M_g)\}\hfill & \text{if }M_lM_g\text{,}\hfill \\ \{(s_1,s_2,\mathrm{},s_{P_g}):s_1,s_2,\mathrm{},s_{P_g}V_{N_c}(M_l)\}\hfill & \text{otherwise,}\hfill \end{array}`$ (3)
where the $`i`$th player uses the so-called segment strategy $`s_j`$ to predict the global minority choice for the global history $`\mu _g(t)`$ if $`j=\mu _l^i(t)`$ in case of $`M_lM_g`$ and respectively for the local history $`\mu _l^i(t)`$ if $`j=\mu _g(t)`$ in case of $`M_l>M_g`$. Table 1 illustrates how a strategy in $`R_{N_c}(M)`$ gives the prediction of the next minority choice. It is easy to show that the number of distinct strategies in $`R_{N_c}(M)`$ is either $`N_c^{(M_g+1)P_l}`$ or $`N_c^{(M_l+1)P_g}`$ depending on the ratio of $`M_g/M_l`$. Note that we should not define $`R_{N_c}(M)`$ to be given by just one of the above expressions over all range of $`M_g/M_l`$. Otherwise, there is a large redundancy of strategies in $`R_{N_c}(M)`$ since many strategies are very similar for such case. (However, it does not matter if we define $`R_{N_c}(M)`$ by the second expression when $`M_l=M_g`$.) Indeed, we have verified that the cooperative behavior of the players in NMG using $`R_{N_c}(M)`$ and the full strategy space agree well with each other; i. e., $`R_{N_c}(M)`$ can successfully characterize the diversity of strategy in the full strategy space.

To investigate how well players cooperate with each other in our game, a quantity of interest is the attendance of an alternative $`A_j(t)`$ which is the number of players choosing the alternative $`j`$ at time $`t`$. For players gaining the maximum profit, the expectation value of the attendance of any alternative should be equal to $`N/N_c`$. Accordingly, the variance of the attendance $`\sigma _j^2=(A_j(t))^2A_j(t)^2`$ represents the loss of players in the game. (Here, $``$ denotes the average over time.) Hence, we would like to study $`A_j(t)`$ and $`\sigma _j^2`$ as a function of the complexity of the system for our model. Which parameter can be used as a measure of the complexity of the system? It is the so-called control parameter $`\alpha `$ MG2 ; MGNu1 ; MGNu2  which is the ratio of the strategy space size to the number of strategies at play. For NMG, the control parameter $`\alpha `$ is equal to either $`N_c^{(M_g+1)P_l}/NS`$ for $`M_lM_g`$ or $`N_c^{(M_l+1)P_g}/NS`$ for $`M_l>M_g`$.

On the other hand, we also want to compare the variance of the attendance with the prediction by the crowd-anticrowd theory CAC1 ; CAC2 ; CAC3  in order to investigate the crowding effect in our model. Since the strategies used in NMG (which are picked from $`R_{N_c}(M)`$) are neither anti-correlated nor uncorrelated, we cannot only consider the interactions of the anti-correlated strategies in the crowd-anticrowd calculation of the variance just like in MG CAC2 ; CAC3  and the multichoice MG RMG . In fact, each strategy used in NMG is a set of segment strategies from either $`V_{N_c}(M_l)`$ or $`V_{N_c}(M_g)`$ whereas different segment strategies are used for different $`\mu _l^i(t)`$ or $`\mu _g(t)`$ (see Eq. (3)). Thus we can apply the crowd-anticrowd theory to estimate the variance simply by counting the crowd-anticrowd cancellation of the anti-correlated segment strategies. Accordingly, the crowd-anticrowd prediction of the variance in NMG is given as follows:

$$\sigma ^2=\{\begin{array}{cc}\frac{1}{N_c}\underset{𝒮_gV_{N_c}(M_g)}{}\underset{a𝒮_g}{}\left\{\frac{1}{N_c^2}\left[\underset{b𝒮_g\backslash \{a\}}{}(N_aN_b)\right]^2\right\}\hfill & \text{if }M_lM_g\text{,}\hfill \\ \frac{1}{N_c}\underset{𝒮_lV_{N_c}(M_l)}{}\underset{a𝒮_l}{}\left\{\frac{1}{N_c^2}\left[\underset{b𝒮_l\backslash \{a\}}{}(N_aN_b)\right]^2\right\}\hfill & \text{otherwise,}\hfill \end{array}$$
(4)
where $`𝒮_g`$ and $`𝒮_l`$ denotes the mutually anti-correlated strategy ensembles in $`V_{N_c}(M_g)`$ and $`V_{N_c}(M_l)`$ respectively, and $`N_a`$ is the number of players making decision according to the segment strategy $`a`$. We should aware that the variance of attendance for different alternatives must equal when averaged over time and initial choice of strategies since there is no bias for any alternative in our game.

## III Results of the game

In all the simulations reported in this paper, each set of data was recorded from $`1000`$ independent runs. In each run, we run 10000 steps starting from initialization before making any measurements. We have checked that it is already enough for the system to attain equilibrium in all the cases reported here. Then we took the average values on 15000 steps after the equilibration. To be computational feasible, we choose the case where $`N_c=2`$, $`S=2`$ and $`M=M_l+M_g=5`$.

### III.1 Comparison of NMG with MG

In this section, we compare the performance of players in NMG with that in MG. Since the system exhibits peculiar properties in NMG with $`M_g=0`$, we delay the discussion about this case to Section III.3.

Let us begin by investigating the properties of the mean attendance as a function of the control parameter $`\alpha `$ in NMG. Obviously, the mean attendance in NMG is similar to MG for all values of $`M_l/M_g`$. That is to say, it always fluctuates around $`N/2`$ such that players can maximize their global profit.

Next we evaluate the performance of the players in NMG by studying the variance of the attendance per player $`\sigma ^2/N`$ versus the control parameter $`\alpha `$ as shown in fig. 2. (Note that the variance of the two choices must be the same by symmetry for a 2-choice game; and all the variance mentioned in this section are divided by the number of player $`N`$ for objective comparison.) We find that the variance in NMG is always much smaller than that in MG for small $`\alpha `$ no matter what is the value of $`M_g/M_l`$. In other words, players perform much better in NMG than in MG through the introduction of their own local information when $`\alpha `$ is small. When the reduced strategy space size is relatively small comparing with the number of strategies at play, the fluctuation of the attendance is large in MG due to the overcrowding effect of player’s strategies MGNu2 . Under the overcrowding effect, players tend to choose the same alternative for the same global history since they use some very similar strategies. However, in NMG, players can choose different alternatives even they use the same strategy since they consider both their local information and the global information in deciding their choice. Such phenomenon will dilute the overcrowding effects of the strategies in NMG and so players can perform much better than in MG when $`\alpha `$ is small.

When the control parameter $`\alpha `$ increases, the overcrowding effect will be suppressed in both NMG and MG. In MG, the maximal cooperation amongst the players can be achieved subsequently when the number of strategies at play is approximately equal to the reduced strategy space size. However, in NMG, players need to cooperate with each other through both the global information and their local information. These mixed types of information obtained from different sources makes the cooperation amongst all players becomes much more difficult for all value of $`M_g/M_l`$. So the variance in NMG is larger than in MG around the critical point $`\alpha _c`$ and it tends to the coin toss value (which is the variance resulting fromplayers making random choices throughout the game) when $`\alpha `$ increases further.

### III.2 NMG with global information (i. e. $`M_g0`$)

Fig. 2 shows the variance of attendance per player $`\sigma ^2/N`$ as a function of the control parameter $`\alpha `$ in NMG for different ratio of $`M_g`$ to $`M_l`$. When $`M_l<M_g`$, the variance becomes larger as $`M_l`$ increases regardless of the value of the control parameter $`\alpha `$. Moreover, the variance tends to the coin-toss value for $`M_lM_g`$ over all range of $`\alpha `$. Furthermore, when $`M_l>M_g`$, the performance of players becomes better if more local information is available no matter what is the value of $`\alpha `$. To account for this phenomenon, we should consider the structure of strategies in the reduced strategy space $`R_{N_c}(M)`$. When $`M_l<M_g`$, each strategy is composed of more segment strategies belonging to a smaller strategy space $`V_{N_c}(M_g)`$ as $`M_l`$ increases. Therefore, players are more likely to use similar strategies and the overcrowding effect of strategies will dominate which results in large fluctuations of the attendance. Similarly, when $`M_l>M_g`$, the segment strategies are drawn from $`V_{N_c}(M_l)`$ and thus the variance becomes larger as $`M_g`$ increase due to the overcrowding effect of strategies. In particular, when $`M_lM_g`$, each strategy is composed of the largest number of segment strategies drawn from the smallest strategy space ($`V_{N_c}(M_l)`$ or $`V_{N_c}(M_g)`$) and so the variance is the largest for such case.

### III.3 NMG with no global information (i. e. $`M_g=0`$)

When $`M_g=0`$, only local information is available to each player. From numerical simulation, the variance in NMG with $`M_g=0`$ is found to be smaller than in MG and NMG with $`M_g0`$ when the control parameter $`\alpha `$ is small and approaches zero. It implies that the cooperation amongst players in NMG with $`M_g=0`$ is much better than in MG and NMG with $`M_g0`$ for small $`\alpha `$. In fact, player’s cooperation in NMG with no global information is resulted from their local interaction. To investigate the local interaction, we calculate the correlation function for the local minority choices of two neighboring players as follows:

$$\rho _{i1,i}=\frac{\mathrm{\Omega }_l^{i1}(t)\mathrm{\Omega }_l^i(t)\mathrm{\Omega }_l^{i1}(t)\mathrm{\Omega }_l^i(t)}{[\mathrm{\Omega }_l^i(t)]^2\mathrm{\Omega }_l^i(t)^2},$$
(5)
where $`\mathrm{\Omega }_l^i(t)`$ is the local minority choice of the $`i`$th player at time $`t`$. We reveal that the correlation function $`\rho _{i1,i}`$ is equal to infinity for many neighboring players when $`M_g=0`$. That is to say, many players always choose the same alternative as their nearest neighbors throughout the game. In such case, we found that the local histories of these players remain the same such that their local minority choices are completely frozen. In fact, the decision of a frozen player is dominated by the components of segment strategies corresponding to $`\mu _g=(0,\mathrm{},0)`$ or $`\mu _g=(1,\mathrm{},1)`$ whenever $`M_g=0`$. For instance, suppose the components of segment strategies corresponding to $`\mu _g=(0,\mathrm{},0)`$ equal $`1`$ for all $`S`$ strategies of two nearest neighbors. Once their local histories are $`(0,\mathrm{},0)`$, their own local minority will then be $`0`$ in this turn and their local histories will be $`(0,\mathrm{},0)`$ again at the next time step. It is a fixed point of the dynamics leading to the dimension reduction of the reduced strategy space. If similar configurations arise along the ring, the choices of some players can be determined before each turn because their actions are frozen. The freezing effect of players will minimize the fluctuations of attendance since it is only contributed by few non-frozen players. Indeed, it is the negligence of global information that allows the strong local interactions amongst players who are connected on a ring. On the contrary, players can only weakly interact with each other locally if they are placed on a dynamically random chain in which each player is connected to two randomly chosen players with all the connections between players change at every time step. Hence, whenever $`M_g=0`$, the freezing effect of players disappears and the variance tends to the coin-toss value for the case of the dynamically random chain as shown in fig. 3.

On the other hand, numerical results show that the probability for the freezing of players decreases exponentially when $`M_g`$ increases for $`M_l>M_g`$. It is because each strategy is composed of more number of segment strategies and the disturbance from the global information becomes more significant when more global information is available. So the variance becomes larger as $`M_l`$ decreases for $`M_l>M_g`$.

### III.4 Comparison of the numerical results of NMG with the predictions by the crowd-anticrowd theory

In order to investigate the crowding effect in NMG, we compare the numerical results of the variance with the predictions by the crowd-anticrowd theory. We find a large discrepancy between them whenever $`M_gM_l`$ or $`M_lM_g`$ although their trends are consistent with each other for all value of $`M_l/M_g`$. According to the crowd-anticrowd theory, the variance of attendance for a given realization of the quenched disorder $`\mathrm{\Omega }`$ (i. e. the initial configuration of the system) is given by CAC3

$$\sigma _\mathrm{\Omega }^2=\underset{R}{}(a_R^{\mu (t)})^2(n_R(t))^2+\underset{R}{}a_R^{\mu (t)}a_{\overline{R}}^{\mu (t)}n_R(t)n_{\overline{R}}(t)+\underset{RR^{^{}}\overline{R}}{}a_R^{\mu (t)}a_R^{^{}}^{\mu (t)}n_R(t)n_R^{^{}}(t),$$
(6)
where $`_R`$ denotes the sum over the strategies in the corresponding reduced strategy space, $`a_R^{\mu (t)}`$ is the action of strategy $`R`$ to the history $`\mu `$ at time $`t`$ ($`a_R^{\mu (t)}=\pm 1`$ corresponds to the two alternatives) and $`n_R(t)`$ is the number of players using strategy $`R`$ at time $`t`$. In MG, $`_{RR^{^{}}\overline{R}}a_R^{\mu (t)}a_R^{^{}}^{\mu (t)}n_R(t)n_R^{^{}}(t)`$ should be equal to zero and thus is dropped. (For MG, the variance in fact plays the role of the effective Hamiltonian of the spin-glass-like system while the strategies can be interpreted as the quenched disorder MGHam1 ; MGHam2 ; thus we can state that the four-point correlation function is dropped in the effective Hamiltonian of the system for MG. ) Such expectation is based on the fact that the number of players using an uncorrelated strategy pair are, on average of the history $`\mu `$, independent from the response of the strategy pair to the history in MG. However, from numerical simulation, we find that $`_{RR^{^{}}\overline{R}}a_R^{\mu (t)}a_R^{^{}}^{\mu (t)}n_R(t)n_R^{^{}}(t)`$ is equal to a large negative number for NMG with $`M_gM_l`$. In other words, the uncorrelated segment strategy pairs are no longer independent with each other. Through the local interaction, players tend to use the uncorrelated segment strategy pairs whenever the pairs choose the opposite choice. It is a favorable solution of the dynamics because the uncorrelated segment strategies can now contribute to the crowd-anticrowd cancellation which will in turn lead to the further reduction of the fluctuation of attendance. In fact, the crowd-anticrowd cancellation by the uncorrelated strategies is only possible in NMG since players have the freedom to choose which uncorrelated segment strategies to be used on the basis of the local information. We can correct the semi-analytical results of the crowd-anticrowd theory by counting the contribution of both the anti-correlated and uncorrelated segment strategies to the crowd-anticrowd cancellation. The corrected semi-analytical results is found to match with the numerical one as shown in fig. 4. So we conclude that the discrepancy is mainly due to the crowd-anticrowd cancellation by the uncorrelated strategies for $`M_gM_l`$.

When $`M_lM_g`$, the discrepancy of the predictions of the crowd-anticrowd theory from the numerical results is due to the freezing of players. The ergodicity of the local histories of frozen players is broken down under the freezing effects. In other words, some possible states of the local histories will never be visited for frozen players since the effective dimension of the strategy space is reduced. Of course, this will violate the ergodicity assumption in the crowd-anticrowd theory. So the results predicted by the crowd-anticrowd theory show a large discrepancy from the numerical results when $`M_lM_g`$.

## IV Conclusion

In summary, we find that NMG exhibits a remarkably different behavior from MG. In NMG with non-zero global information, selfish players on the ring can cooperate with each other to reduce their loss; moreover, their cooperation is much better than in MG by using the local information that are disseminated through the ring except when the number of strategies at play is approximately equal to the strategy space size. Such phenomenon is believed to be due to the dilution of the crowding effect of players which is resulted from their local interactions on the ring.

In NMG with no global information, many players on the ring are found to be frozen where their action and also their local minority choice remain the same throughout the game. We reveal that the freezing occurs when their decisions are dominated by the components of segment strategies corresponding to $`\mu _g=(0,\mathrm{},0)`$ or $`\mu _g=(1,\mathrm{},1)`$. Such domination arises because of the strong local interaction on the ring due to the absence of the global information.

On the other hand, we find that the predictions of the crowd-anticrowd theory deviate very much from the numerical results for NMG. Such discrepancy is found to be due to the crowd-anticrowd cancellation contributed by the uncorrelated strategies in NMG whereas it is impossible for the uncorrelated strategies to contribute to the crowd-anticrowd cancellation in MG.

In fact, all the above arguments should still be valid when players are connected on a network with different topology in NMG provided that each player always obtains the local information from the same neighbors; and thus we believe that the cooperative behavior of players are similar in all these cases.

Finally, we would like to point out that the order parameter is also worth to be studied for NMG. From this study, we may learn whether there is a phase transition from a symmetric phase to an asymmetric phase as the complexity of the system increases just like that in MG.


text:
# Contrarian Deterministic Effect: the “Hung Elections Scenario”

## Acknowledgment

I would like to thank Yuval Gefen for helfull comments on the manuscript.


text:
# Exploring the Harmony between Theory and Computation - Toward a unified electronic structure theory

## Abstract

The physical aspect of a general perturbation theory is explored. Its role as a physical principle for understanding the interaction among the matters with different levels of hierarchy is appreciated. It is shown that the general perturbation theory can not only be used for understanding the various electronic phenomena including the nature of chemical bonds but also serve as a unified theme for constructing general electronic structure theories and calculation schemes.

Perturbation theory is regarded as one of the two major approaches for approximately solving quantum many-body problems. However, its deeper physical aspect is far more than it is currently being used just as a mathematical tool for solving the complicated issues. All the fundamental laws in physics are variational in nature, including the Schr$`\ddot{o}`$dinger equation in quantum mechanics. Nevertheless, the perturbation theory provides a principle that governs how the matters with different levels of hierarchy interact. In fact, a general perturbation theory itself contains two ingredients. On one hand, the degenerate or near-degenerate situation is $`\mathrm{𝑛𝑜𝑡}`$ a perturbation at all but actually constitutes a strong physical interaction. On the other hand, the non-degenerate case is a real perturbation in the common sense. We believe that, it is this equal or near energy physical mixing that governs the interaction among the matters with different levels of hierarchy. Of course, it is also the physical principle based on which a unified chemical bond theory can be built.

Electrons are quantum mechanical particles which possess wave-particle duality. The binding process of the electrons associated with some atoms, or equivalently, the interaction of atomic orbitals for the formation of a molecule, can be regarded as a wave interference phenomenon. The interaction of $`\mathrm{𝑖𝑛𝑡𝑟𝑎}`$-atomic orbitals with the same energy or near energies is the Pauling’s hybridization process, which determines the direction of chemical bonds, while the interaction of $`\mathrm{𝑖𝑛𝑡𝑒𝑟}`$-atomic orbitals with the same energy or near energies determines the actual formation of chemical bonds. These are the nature of chemical bonds . The immediate benefit for recognizing this near energy principle in determining the formation of chemical bonds is that it gives a better understanding of many previously developed very important structure concepts such as multi-center chemical bonds, multiple chemical bonds, resonance structure, Walsh diagrams, and avoided crossing, and therefore incorporate them into one $`\mathrm{𝑞𝑢𝑎𝑙𝑖𝑎𝑡𝑎𝑡𝑖𝑣𝑒}`$ theoretical framework \[1,3-5\].

More important in realizing this fundamental physics for understanding how the matters interact is that it also provides a physical foundation for $`\mathrm{𝑞𝑢𝑎𝑛𝑡𝑖𝑡𝑎𝑡𝑖𝑣𝑒𝑙𝑦}`$ investigating the electronic structure of molecules, including large systems such as molecular materials and biomolecules. We are going to have a harmony between theory and computation.

$`\underset{¯}{\mathrm{𝐸𝑛𝑒𝑟𝑔𝑦}\mathrm{𝑠𝑐𝑎𝑙𝑒}\mathrm{𝑝𝑟𝑖𝑛𝑐𝑖𝑝𝑙𝑒}\mathrm{𝑖𝑛}\mathrm{𝑅𝑎𝑦𝑙𝑒𝑖𝑔ℎ}\mathrm{𝑅𝑖𝑡𝑧}\mathrm{𝑣𝑎𝑟𝑖𝑎𝑡𝑖𝑜𝑎𝑛𝑙}\mathrm{𝑎𝑝𝑝𝑟𝑜𝑎𝑐ℎ}}`$

Rayleigh-Ritz variational method is most commonly used for solving eigenvalue problem in quantum mechanics. Its relation to the general perturbation theory, including the degenerate situation, has also been worked out mathematically during the 1960’s . However, the physical implication of this relation, especially its role as a guidance in constructing the electronic structure calculation schemes has not been explored and appreciated yet. First of all, as long as the reference Hamiltonian which produces the basis functions is made as close as possible to the full Hamiltonian, then the dimension for the Rayleigh-Ritz variational expansion will be made as small as possible. Secondly, if the basis functions have the closest energies of the reference Hamiltonian, then they will have the strongest mixing and make the greatest contribution to the combined state, while the others with larger energy differences will have smaller or even negligible contributions. These are the situations we qualitatively discussed above for the general perturbation theory. We term this as the energy scale principle in Rayleigh-Ritz variational approach.

(a) $`\underset{¯}{\mathrm{𝑀𝑜𝑙𝑒𝑐𝑢𝑙𝑎𝑟}\mathrm{𝑓𝑟𝑎𝑔𝑚𝑒𝑛𝑡𝑎𝑡𝑖𝑜𝑛}\mathrm{𝑎𝑛𝑑}\mathrm{𝑏𝑎𝑠𝑖𝑠}\mathrm{𝑠𝑒𝑡}\mathrm{𝑐𝑜𝑛𝑠𝑡𝑟𝑢𝑐𝑡𝑖𝑜𝑛}}`$

The basis set approach is a most popular and natural way for solving the single particle equation such as Hartree-Fock equation. Physically, it reflects a composite relation between the molecule and its constituent atoms. To have an overall accurate electronic structure calculation, the first necessary step is to get the reliable and converged molecular orbitals .

However, since the current basis functions like most commonly used contracted Gaussians are primarily a reflection of electrons in single atoms in the molecule, it leaves the perturbed part of the molecular Fock operator very large. That is why the polarization functions, including some expanded ones such as the correlation consistent basis sets, have to be introduced to get good computation results . Nevertheless, the $`O(N^4)`$ scaling, where $`N`$ is the number of basis functions, has become a major bottleneck in quantum chemistry calculation, especially for the large systems.

To overcome this difficulty, the energy-scale principle described above can come for a help. If we construct the basis functions which are the reflection of molecular fragments so that the corresponding reference Hamiltonian is as close as possible to the whole molecular Fock operator, then the dimension of basis set expansion can be made as small as possible. This is going to be a challenge work but will be mathematical in nature. The basis set superposition effects (BSSE) is an example .

Similar situation occurs in the quantum molecular scattering calculation, where the channels are used as the basis functions for solving the Schr$`\ddot{o}`$dinger equation, or its integral form, Lippmann-Schwinger equation with proper boundary conditions. Since there are often very large differences between the channels and the scattering waves for the whole reactive system in the interaction regions, the dimension for their expansion is particularly large, which causes the quantum scattering calculation prohibitively expansive for all but the smallest systems. The ideas suggested here can obviously be utilized for remedying this deficiency.

(b)$`\underset{¯}{\mathrm{𝐺𝑒𝑛𝑒𝑟𝑎𝑙}\mathrm{𝑚𝑢𝑙𝑡𝑖}\mathrm{𝑟𝑒𝑓𝑒𝑟𝑒𝑛𝑐𝑒}\mathrm{𝑒𝑙𝑒𝑐𝑡𝑟𝑜𝑛𝑖𝑐}\mathrm{𝑠𝑡𝑟𝑢𝑐𝑡𝑢𝑟𝑒}\mathrm{𝑡ℎ𝑒𝑜𝑟𝑦}}`$

To get final accurate solution to the Schr$`\ddot{o}`$dinger equation for the many-electron systems with a non-separable two-body Coulomb interaction, it is most likely that we have to go beyond the single particle description \[10-13\]. Mathematically, the full configuration interaction (FCI) gives exact answers . However, it is computationally prohibitive and possibly will never been strictly realized. The energy scale principle described above can also be applied in this $`\mathrm{𝑐𝑜𝑛𝑓𝑖𝑔𝑢𝑟𝑎𝑡𝑖𝑜𝑛}`$ level. A general electronic structure theory should be multi-configuration or multi-reference in nature \[15-20\]. First, there exists a strong configuration mixing, for example, at transition states, for excited states, and for multiple chemical bonds. The concept of exciton introduced in solid state physics also belongs to this case . Second, the degenerate configurations are often the case for the stable open-shell systems. Third, if we want to treat the ground state and the excited states simultaneously, we have to include the corresponding reference states in the same model space. Finally, the separation of correlation into the static and dynamic parts, which corresponds to the near degenerate and the perturbed situations, really has chemical structure signature. Therefore, among all the correlation approaches developed so far for electronic structure, the MCSCF type with perturbation or coupled-cluster expansion correction should be the most appropriate and general one and works in the right direction. To solve the remaining issues such as proper selection of configurations for the model space, the efficient treatment of dynamic correlation, and the avoidance of intruder states, we not only need a mastery of current quantum many-body theory but also might need its further development.

The importance and necessity of separation of correlation into a static part and a dynamic part is also indicated in the DFT calculation for the highly charged ions  and in its treatment of transition states of reactions . This calls for an extension of current DFT to incorporate the differentiation of static and dynamic correlation effects into its theoretical framework .

(c)$`\underset{¯}{\mathrm{𝐺𝑒𝑛𝑒𝑟𝑎𝑙}\mathrm{𝑝𝑠𝑒𝑢𝑑𝑜𝑝𝑜𝑡𝑒𝑛𝑡𝑖𝑎𝑙}\mathrm{𝑡ℎ𝑒𝑜𝑟𝑦}}`$

The concepts of pseudopotentials, effective core potentials (ECP), or model potentials (MP) are those of the most significant developments in the fields of electronic structure for molecular and solid state systems. It treats valence electrons only, leaving the core electrons and nucleus as a whole charge entity and therefore reducing the number of electrons as well as the corresponding overall size of the basis set being used for the computation. It is important when we study the electronic structure for large molecules or inorganic molecules containing heavy elements . A most commonly used pseudopotential for solid state calculation is the so-called norm conserving pseudopotential . In addition to having the same valence state energies, its pseudo valence state wavefunctions are also equivalent to the valence state wavefunctions obtained from the full electron calculations outside a cutoff radius. The pseudopotentials constructed in this manner share the same scattering properties as those of the full potentials over the energy range of the valence states. The practical implementation of various pseudopotentials has also demonstrated the importance of choosing a correct size of the core or range of the valence electrons for the accurate pseudopotential computation in order that the core-valence correlations or core polarization can be neglected. Obviously, the physics behind this valence and core state separation is the energy scale principle we described above applied in the level of $`\mathrm{𝑎𝑡𝑜𝑚𝑖𝑐}\mathrm{𝑜𝑟𝑏𝑖𝑡𝑎𝑙𝑠}`$. After realizing this principle, however, we might establish a more general pseudopotential theory. We are planning to reformulate the pseudopotential approach in the framework of perturbation theory so that most flexible and accurate ECPs can be developed. They can be used in different chemical environments and work for both ground and excited state problems. The final goal is to make the effective core potentials to be a routine rather than an approximation for calculating electronic structure for large molecules, inorganic molecules containing heavy elements, and solid state systems.

(d)$`\underset{¯}{\mathrm{𝑀𝑜𝑙𝑒𝑐𝑢𝑙𝑎𝑟}\mathrm{𝑓𝑟𝑎𝑔𝑚𝑒𝑛𝑡𝑎𝑡𝑖𝑜𝑛}\mathrm{𝑎𝑛𝑑}\mathrm{𝑐𝑜𝑚𝑏𝑖𝑛𝑒𝑑}\mathrm{𝑄𝑀}/\mathrm{𝑀𝑀}\mathrm{𝑎𝑝𝑝𝑟𝑜𝑎𝑐ℎ}\mathrm{𝑓𝑜𝑟}}`$
$`\underset{¯}{\mathrm{𝑒𝑙𝑒𝑐𝑡𝑟𝑜𝑛𝑖𝑐}\mathrm{𝑠𝑡𝑟𝑢𝑐𝑡𝑢𝑟𝑒}\mathrm{𝑜𝑓}\mathrm{𝑙𝑎𝑟𝑔𝑒}\mathrm{𝑚𝑜𝑙𝑒𝑐𝑢𝑙𝑒𝑠}}`$

Combined QM/MM approach has become very popular in recent years in the study of, for example, the chemical reactions in solutions and in enzymes . The basic consideration is that treating a full collection of electrons for the whole system explicitly is not only unrealistic but also unnecessary. In the first place, the electronic charge redistribution induced by a chemical reaction is very often limited to a small region due to the length scale issues such as finite range of interaction or natural charge distribution. Second, the quantum exchange effect for the electrons is finite range, and there is no exchange interaction among the electrons with long distance. This permits a partition of the whole system into an active part and an inactive part without any charge redistribution. The former has to be described quantum mechanically since it possibly involves bond breaking and making, while the latter can be described by molecular mechanics because it merely serves as a classical electrostatic environment for the active site. This combined QM/MM description has shown remarkable successes in studying the electronic structure and reactivity of large molecules in recent years. However, challenges remain. One of the major obstacles for the applications is in the proper treatment of boundary region where the cut has to be for a covalent bond. Currently, there are two approaches to this problem. The one introducing link atoms along the boundary is severely limited and cannot be applied to treat a large variety of different chemical systems. In addition, it artificially brings additional forces into the system and therefore complicates the problem. The other kind like local self-consistent field methods seems reasonable but it is still more empirical. In order to utilize this kind of combined QM/MM methods for investigating the electronic structure and molecular dynamics in a larger domain of fields, we need to develop a more generic ab initio approach. We believe that the energy scale principle discussed above can play a key role here. It is not only the principle according to which the atomic orbitals including valence ones interact along the boundary but also the principle based on which a systematic approach for constructing the correct charge distribution or the force fields along the boundary can be established. This is also the key for a more sophisticated or finer treatment of quantum region including its electron correlation.

In summary, the energy scale principle for the hierarchy of interacting matters is identified. It not only can be utilized as a general principle for understanding how the matters interact at different levels but also can serve as the foundation based on which the accurate electronic structure calculation schemes for even large molecular systems can be constructed. It can also be employed to build $`\underset{¯}{a\mathrm{𝑔𝑒𝑛𝑒𝑟𝑎𝑙}\mathrm{𝑡ℎ𝑒𝑜𝑟𝑦}\mathrm{𝑓𝑜𝑟}\mathrm{𝑡ℎ𝑒}\mathrm{𝑖𝑛𝑡𝑒𝑟𝑚𝑜𝑙𝑒𝑐𝑢𝑙𝑎𝑟}\mathrm{𝑓𝑜𝑟𝑐𝑒𝑠}}`$ so that the important issues such as the interplay between chemical bondings and intermolecular forces can be investigated .