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# Local Lagrangian for Exponentially Large Extra Dimensions

## 1 Introduction

The issue of why the 4D Planck scale is so much larger than the weak scale remains an open question. Models based on extra dimensions have attempted to solve this hierarchy problem. Arkani-Hamed, Dimopoulos and Dvali (ADD)  proposed a scheme whereby two, compact, large extra dimensions can be used to lower the six-dimensional Planck scale, $`M_{Pl}^{(6)}`$, to near the weak scale while having a large four-dimensional Planck scale, $`M_{Pl}^{(4)}`$.

An essential ingredient for the internal consistency, phenomenology, and cosmology of these types of models is natural stabilization of the large radion VEV. Arkani-Hamed, Hall, Smith and Weiner (AHSW) have propopsed a classical mechanism to stabilize co-dimension two ADD models which yields an effective potential for the radion field, $`a`$, of the form :

$$V(a)=\frac{c_1}{\mathrm{ln}(a/\delta )}+c_2\mathrm{ln}(a/\delta )+V_c,$$
(1)
where $`c_1`$ and $`c_2`$ are constants, $`V_c`$ is a four-dimensional cosmological constant term, and $`\delta (M_{Pl}^{(6)})^1`$ is a cutoff. This logrithmic dependence on $`a`$ can naturally lead to a radion VEV which is exponentially larger than $`\delta `$,

$$<a>=\delta e^{\sqrt{\frac{c_1}{c_2}}}.$$
(2)
AHSW stabilization is certainly attractive. However, the derivation relies on a “magnetic” boundary condition for one of the scalar fields, which cannot be reproduced by any local Lagrangian interactions for the scalar. This makes it difficult to understand general processes outside the 4D Poincaré ansatz (which simplifies the vacuum stabilization analysis), as well as quantum processes. In this paper, we present a local action with manifest six-dimensional general coordinate invariance which reproduces the AHSW stabilization scenario. The key is to work in terms of a four-form gauge field which is the “electric-magnetic” dual to the AHSW scalar. The action we are proposing is inspired by a similar situation arising in cosmic strings . For a review see Ref. .

Our action has several applications. It may serve as the basis for a supersymmetric version of ADD which is needed to keep the extra dimensions naturally flat. It can be treated as a quantum effective field theory, and it can be applied to cosmological scenarios where extra-dimensional moduli dynamics play an important role . It is also possible that aspects of AHSW stabilization, and our local description of it, will be useful in different contexts from ADD.

In section 2, we present our action and explain how we were led to it. In section 3, we derive the equations of motion that lead to Eq. (1) from our action using the same simplifying assumptions as in Ref. .

## 2 A Local Action

One would like to write down an effective field theory action where the interactions between the branes and the bulk fields are local and explicit. The main difficulty is that in the AHSW scenario one bulk field, call it $`\varphi _2`$, is the phase of a complex scalar which is taken to wind around two of the three branes in the ADD model. This is analagous to the phase of a complex scalar about a global $`U(1)`$ string defect . The scale, $`\delta `$, can be interpreted as the scale at which the vortex interior can be resolved. The interior structure is in the radial profile of the complex scalar. It is impossible, without specifying the interior structure of the brane, to write down a local interaction reproducing the winding boundary conditions in terms of only light degrees of freedom. Here, the light degrees of freedom are the “magnetic” scalar, $`\varphi _2`$, and the brane fluctuations, $`Y_{(n)}^M`$. (We use the notation developed in Refs.  to discuss the brane fluctuations.) The inability to write down such a local brane interaction is not a handicap when strictly considering a four-dimensional Poincaré invariant configuration. It does pose a problem when general processes are considered. Here we suggest an effective field theory where the branes directly couple to the “electric-magnetic” dual to $`\varphi _2`$ so as to reproduce the winding boundary condition in a local way.

We start with the action $`S`$. The six-dimensional fields appearing in our action are a conventional scalar $`\varphi _1`$, a four-form gauge field $`B_{LMNP}`$, the six-dimensional metric $`G_{MN}`$, and the embedding of three 3-branes $`Y_{(n)}^M(x)`$ which are labeled by $`n=1,2,3`$. Given the anti-symmetry of $`B_{LMNP}`$, we can write the anti-symmetric field strength by permuting indicies,

$$H^{NLPQR}=^NB^{LPQR}+^RB^{NLPQ}+^QB^{RNLP}+^PB^{QRNL}+^LB^{PQRN}.$$
(3)
Then, the scalar of AHSW is the “electric-magnetic” dual of $`B_{MNLP}`$.

$$_M\varphi _2=\frac{w^2}{5!}ϵ_{MNLPQR}H^{NLPQR},$$
(4)
where $`w`$ is a constant with mass dimension one. We take all mass scales to be set by the six-dimensional Planck scale, $`M_{Pl}^{(6)}`$ TeV.

The action is

$$\begin{array}{cc}\hfill S=& S_{grav}+S_\varphi +S_B\hfill \\ \hfill S_{grav}=& d^6X\sqrt{G}\mathrm{\hspace{0.17em}2}(M_{Pl}^{(6)})^4R^{(6)}\underset{n=1}{\overset{3}{}}d^4x\sqrt{g_{(n)}}f_{(n)}^4\hfill \\ \hfill S_\varphi =& d^6X\sqrt{G}\frac{G^{MN}_M\varphi _1_N\varphi _1}{2}+\underset{n=1}{\overset{2}{}}d^4x\sqrt{g_{(n)}}\lambda (\varphi _1(Y_{(n)})+(1)^n\nu ^2)^2\hfill \\ \hfill S_B=& d^6X\sqrt{G}\frac{w^4}{10}H_{MNLPQ}H^{MNLPQ}+\underset{n=1}{\overset{2}{}}(1)^nqw^4B_{MNLP}𝑑\sigma _{(n)}^{MNLP},\hfill \end{array}$$
(5)
where $`\lambda `$ is a dimensionless coupling, and $`q`$ is the quantum of brane charge. For two branes, $`q=\pm 1`$. For the third, $`q=0`$, indeed note that this brane has no direct interactions with stabilizing fields, only with gravity. $`\nu `$ is a constant with mass dimension one that parameterizes brane tadpoles for $`\varphi _1`$. The $`f_{(n)}^4`$ are the brane tensions. We define

$$g_{\mu \nu }^{(n)}(x)G_{MN}\left(Y_{(n)}(x)\right)_\mu Y_{(n)}^M_\nu Y_{(n)}^N,$$
(6)
the induced metrics on each brane, and also

$$d\sigma _{(n)}^{MNLP}ϵ^{\mu \nu \alpha \beta }_\mu Y_{(n)}^M_\nu Y_{(n)}^N_\alpha Y_{(n)}^L_\beta Y_{(n)}^Pd^4x,$$
(7)
the induced measure on each brane. Note that the tensor $`ϵ^{\mu \nu \alpha \beta }/\sqrt{g_{(n)}}`$ has cancelled the metric determinant in the last term of $`S_B`$.

The $`1/\mathrm{ln}(a/\delta )`$ term in the effective potential, Eq. (1), follows easily by integrating out $`\varphi _1`$ from this action as in AHSW for sufficiently large $`\nu ^2`$. The term proportional to $`\mathrm{ln}(a/\delta )`$ arises from integrating out the AHSW “magnetic” scalar. We will show that integrating out $`B^{MNLP}`$ from our action using the same simplifying approximations made by AHSW also leads to Eq. (1).

## 3 Effective Potential from Dual Description

We solve for the bulk stabilizing fields in the background geometry induced predominantly by the branes. The gravitational back-reaction of the stabilizing bulk fields can self-consistently be taken to be small. The action $`S_{grav}`$ describes three 3-branes with tensions $`f_{(n)}^4`$ in 6-dimensional space-time. Adopting the four-dimensional Poincaré invariant ansatz,

$$ds^2=\eta _{\mu \nu }dx^\mu dx^\nu +G_{mn}(X^4,X^5)dX^mdX^n,$$
(8)
the extra dimensions mimic static gravity in two spatial-dimensions; the branes appear as point sources in the two dimensional plane spanned by the extra dimensions . We will focus on the extra two dimensions where space-time is flat everywhere except at the conical singularities which coincide with the brane locations. The conical deficit angles, $`\alpha _n`$, are determined by the brane tensions,

$$\alpha _n=\frac{f_{(n)}^4}{4M^4}.$$
(9)
To obtain the static, compact solution, the Gauss-Bonnet theorem requires

$$\underset{n=1}{\overset{3}{}}\alpha _n=4\pi .$$
(10)
The $`B_{LMPQ}`$ equation of motion is

$$_K(\sqrt{G}H^{KLMNP})=q𝑑\sigma _{(1)}^{LMNP}\delta ^{(6)}\left(XY_1(x)\right)+q𝑑\sigma _{(2)}^{LMNP}\delta ^{(6)}\left(XY_2(x)\right).$$
(11)
Applying the four dimensional Poincaré invariant ansatz, we can take (for $`i=1,2`$)

$$Y_{(i)}^\mu =X^\mu Y_{(i)}^4=0Y_{(i)}^5=\pm \frac{a}{2},$$
(12)
so that the only non-trivial equation of motion is

$$_M^MB^{0123}=q\delta (X^4)\delta (X^5\frac{a}{2})q\delta (X^4)\delta (X^5+\frac{a}{2}).$$
(13)
$`B^{0123}`$ appears as a four dimensional scalar. In polar coordinates centered around the $`n`$th charged brane, Stokes’ theorem provides a boundary condition,

$$\underset{\rho 0}{lim}_0^\theta \frac{B^{0123}}{\rho }\rho 𝑑\beta _n=(1)^nq,$$
(14)
where $`\theta =2\pi \alpha `$. For simplicity we take $`\alpha _{1,2}=\alpha `$, that is, the first two branes have equal tension. $`\beta _n`$ is the natural angular coordinate from $`0`$ to $`\theta `$ around each of the charged branes.

The solution to Eq. (13) in the compact space can be approximated from a non-compact one using the same assumptions as in Ref. . Near a particular brane the solution is dominated by that brane and is insensitive to the other branes. As a first approximation, Eq. (13) is solved in “pie-wedge” slices near each brane separately and the solutions are patched together. This yields,

$$B^{0123}=\frac{q}{\theta }\left(\mathrm{ln}(\rho _+)\mathrm{ln}(\rho _{})\right)+F,$$
(15)
where $`\rho _+`$ is the distance to the positively charged brane, and $`\rho _{}`$ the distance to the negative brane. The first and second terms give the behavior of $`B^{0123}`$ near the positively and negatively charged branes respectively (that is in the absence of the other branes), while $`F`$ gives the remaining behavior away from these branes. $`F`$ patches the two independent solutions together and enforces the compactness of the boundary conditions. Note, $`F`$ is dimensionless and smooth since the singularities from the charged branes, from satisfying Eq. (14), are in the log terms of Eq. (15). $`F`$ is therefore insenstive to any short-distance cutoff for the structure of the branes.

In intgerating out $`B_{LMNP}`$, the field strength integral, $`H^2d^2X_m`$, contains an integrand of the form

$$(_\rho \mathrm{ln}\rho )^2\rho ,$$
(16)
which contributes a log divergent piece to the AHSW effective potential, Eq. (1). The log is cutoff by the short distance physics of the brane, parameterized by $`\delta `$. However, the smoothness of $`F`$ ensures any terms in $`H^2d^2X_m`$ involving $`F`$ are insensitive to $`\delta `$. Therefore, the $`F`$ dependent piece of the field strength integral at most contributes to $`V_c`$ in Eq. (1) plus terms that vanish in the limit of small $`\delta `$. Thus, adding the contribution from integrating out $`\varphi _1`$ we have reproduced the AHSW effective potential of Eq. (1).

## 4 Acknowledgements

The work of M. M. and R. S. was supported in part by NSF Grant P420D3620414350. R. S. was also supported in part by DOE Outstanding Junior Investigator Award DEFG0201ER41198.


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# A most energetic type Ic supernova: SN 2003L

## 1 Introduction

Despite active campaigns to study radio emission from type Ib/c supernovae, only a small number of events have been successfully detected. Among the class of radio bright supernovae is SN 1998bw, an unusually bright type Ic discovered within the error box of the nearby gamma-ray burst GRB 980425. Reaching a peak radio luminosity $`100`$ times higher than all other radio bright type Ib/c supernovae (SNe), it has been proposed that SN 1998bw was powered by a central engine, similar to the popular model for gamma-ray bursts (GRBs) .

In this paper we present observations of the first radio bright type Ib/c supernova with energetics comparable to those shown in SN 1998bw. SN 2003L was optically discovered on 2003 Jan 12.15 UT  and spectroscopically identified on 2003 Jan 25.0 UT . The supernova was seen to bear strong resemblance to the typical type Ic SN 1994I at maximum light, showing low average expansion velocities of 5900 km/s as derived from the Si II line. The optical light-curve peaks at $`m_V16`$ which places SN 2003L among the brightest optical type Ic SNe observed to date.

## 2 Observations with the VLA

On Jan 26.23 2003 UT we detected a radio transient coincident with the optical position of SN 2003L. We subsequently initiated an intense radio monitoring campaign at the Very Large Array (VLA) to trace the evolution of the radio emission from the supernova. Data were taken in standard continuum observing mode with a bandwidth of $`2\times 50`$ MHz centered on frequencies 8.5, 15.0 and 22.5 GHz. Flux density measurements were derived using calibrator 3C286 and phase referenced against calibrators J1118+125, J1120+134, and J1103+119. Data were reduced using standard packages within the Astronomical Image Processing System (AIPS). At 8.5 GHz (our most densely sampled light-curve) typical flux uncertainties were $`60\mu `$Jy for an average integration time of 10 minutes. The results of our radio monitoring campaign of SN 2003L are summarized as Figure 1. These observations demonstrate a broad spectrum, similar to that observed for SN 1998bw.

## 3 Robust Constraints

Here we discuss the constraints imposed by the radio observations for SN 2003L. As a preliminary constraint on the total energy of the source, we estimate the brightness temperature ($`T_b`$) of the supernova and compare it with the robust constraints imposed by equipartition arguments and the inverse Compton catastrophe (ICC). From , the brightness temperature is defined as a function of the observed flux density, the peak frequency, and the angular size of the source. As an initial estimate for the physical size of the SN ejecta, we first assume the optical expansion velocity of $`5900\mathrm{km}\mathrm{s}^1`$  can be used as an average speed to describe the motion of the radio bright ejecta. Using an approximate explosion date of Jan 1 2003 UT based on optical light-curves , we estimate the shock radius to be $`r4.3\times 10^{15}`$ cm at $`t85`$ days when the observed flux density peaked at 8.5 GHz. Using the observed peak flux of $`F_{8.5\mathrm{GHz}}2.8`$ mJy and adopting a source distance of 91.7 Mpc ($`\mathrm{\Omega }_M=0.27`$, $`\mathrm{\Omega }_\mathrm{\Lambda }=0.73`$, $`H_0=71\mathrm{km}\mathrm{s}^1\mathrm{Mpc}^1`$), we find a brightness temperature of $`T_b1.8\times 10^{12}`$ K which is dangerously near the ICC limit of $`T_b<10^{12}`$ K. This suggests that the radio ejecta expanded with a velocity significantly higher than that observed at optical frequencies. In fact, an ejecta velocity of $`16,000`$ km/s ($`3`$ times larger than that derived from optical spectroscopy) would be necessary to avoid violating the ICC constraint.

Assuming equipartition of energy places a further constraint on the brightness temperature limit and reduces it to $`T_b<5\times 10^{10}`$ K. Using the equipartition arguments of  and , we derive the minimum energy for the radio supernova. Assuming that the observed radio flux is produced by synchrotron emission, the total energy of the source ($`U`$) can be expressed as the sum of the energy in relativistic electrons ($`U_\mathrm{e}`$) and the energy in the magnetic field ($`U_\mathrm{B}`$). At equipartition, the fraction of total energy in electrons equals the fraction of total energy in magnetic fields ($`ϵ_e=ϵ_B=1`$) and the total energy is minimized at $`U_{\mathrm{eq}}`$ . This occurs when the emitting source reaches an equipartition radius denoted by the angular size, $`\theta _{\mathrm{eq}}`$. The minimum energy of the source can be thus be parameterized in terms of the synchrotron peak flux and the equipartition size.

Using our most densely sampled light-curve, we fit for the peak flux ($`S_p`$) over the observed $`200`$ day evolution and find $`S_p2.8`$ mJy at $`\nu _p=8.5`$ GHz on Mar 27 2003 UT ($`85`$ days since explosion). For this epoch we estimate an angular size $`\theta _{\mathrm{eq}}19\mu `$as (with $`\beta 1.0`$) which implies an average shock velocity of $`v0.1c`$ and an equipartition brightness temperature of $`T_{b_{\mathrm{eq}}}5.0\times 10^{10}`$ K. By setting $`U=U_{\mathrm{eq}}`$ we find the energy is minimized at the equipartition value of $`U_{\mathrm{eq}}4.3\times 10^{47}`$ erg with an associated magnetic field strength of $`B_{p_{\mathrm{eq}}}0.6\mathrm{G}`$. As shown by , synchrotron emission systems which diverge from equipartition necessitate a huge increase in total energy. Consequently, it is possible that the total energy contained within the fast moving ejecta of SN 2003L is in fact much larger than $`4.3\times 10^{47}`$ erg.

These preliminary constraints allow us to make two robust conclusions: 1.) the velocity of the radio bright SN ejecta must be at least $`16,000\mathrm{km}\mathrm{s}^1`$ to avoid violating the inverse Compton catastrophe limit and $`30,000\mathrm{km}\mathrm{s}^1`$ assuming equipartition, 2.) the energy of the supernova must be $`>4.3\times 10^{47}`$ erg and could be significantly larger depending on the proximity of the system to equipartition. These conclusions imply that there was a considerable amount of energy released at high velocities in the type Ic supernova explosion of SN 2003L. In fact, these equipartition constraints alone demand that SN 2003L is among the most energetic type Ib/c supernovae observed to date, second only to the unusual event of SN 1998bw/GRB 980425. Figure 2 is a compilation of all the radio bright type Ib/c supernovae observed to date. By comparing the peak radio luminosity to the observed time of peak flux, the diversity in equipartition derived expansion velocities can be examined. Note that although SN 2003L peaks later, it is among the brightest radio supernovae.

## 4 Implications and Physical Parameters

Assuming equipartition values of $`ϵ_B=ϵ_e=1`$ and adopting synchrotron self-absorption as the dominant absorption process, we determine the temporal evolution of the total energy and radius of the ejecta for SN 2003L. For observations spanning $`t=25200`$ days, the total energy increases from $`E3.0\times 10^{47}`$ to $`1.1\times 10^{48}`$ erg. Over the same period, the shock radius scales as $`rt^{0.67}`$ from $`r1.45\times 10^{16}`$ to $`5.0\times 10^{16}`$ cm. Assuming an explosion date of Jan 1 2003 UT, the average velocity decreases from $`v0.22c`$ to $`0.10c`$. In comparison to SN 1998bw where it was observed that $`vc`$, it is clear that SN 2003L does not have a significant amount of material moving at relativistic speeds. However, the total energy within the radio bright ejecta remains quite high at $`10\%`$ that of SN 1998bw (on similar time-scales) and 10-100 times greater than other radio supernovae.

Using the values derived for the total energy and radius, we predict the magnetic field decreased from $`B0.75`$ G to $`0.23`$ G over the period $`t=25200`$ days. We find an temporal evolution of $`Bt^{0.63}`$, such that $`Br^{0.93}`$. Extrapolating, we find $`B(t)10`$ G at$`r10^{15}`$ cm. For comparison, type IIb SN1993J exhibited a similar evolution with $`B60`$ G at $`r10^{15}`$ cm and a radial scaling of $`B(r)r^1`$.

Environmental properties can also be predicted based on our radio observations. From 25 days to 200 days, we find that the electron density, $`n_e(t)`$, drops by a factor of $`10`$ from $`n_e340\mathrm{cm}^3`$ to $`36\mathrm{cm}^3`$. Expressed in terms of a radial dependence, $`n_er^{1.8}`$; similar to the density profile expected from a massive stellar wind, $`n_er^2`$. This was also seen in the case of SN 1998bw/GRB980425 , although solid evidence for a wind environment has yet to be detected for the majority of observed gamma-ray bursts.

Directly coupled to the electron number density is the mass loss rate, $`\dot{M}`$ of the progenitor star. For an assumed stellar wind velocity of $`w=10^3\mathrm{km}\mathrm{s}^1`$, we find a roughly constant mass loss rate of $`\dot{M}(t)5\times 10^6\mathrm{M}_{}\mathrm{yr}^1`$. This is $``$10 percent larger than values derived for SN 1998bw and SN 2002ap, of $`\dot{M}(t)2.5\times 10^7`$ and $`5\times 10^7\mathrm{M}_{}\mathrm{yr}^1`$, respectively . It should be noted that these rates are consistently smaller than the predicted mass loss rate for Wolf-Rayet stars ($`\dot{M}(t)10^410^5\mathrm{M}_{}\mathrm{yr}^1`$) , which are thought to be the progenitors of type Ic supernovae.

## 5 Discussion

Although the constraints provided by equipartition arguments are robust, they are also preliminary. The extensive radio data set for SN 2003L warrants a full modeling effort to accommodate the effects of multiple absorption processes including synchrotron self-absorption and free-free absorption. Results from our radio modeling study of SN 2003L will be presented along with extensive broadband data for this event . We will show that the highly energetic supernovae SN 2003L is becoming one of the best studied radio supernovae to date, thereby offering new insights on the diversity of cosmic explosions.

## Index


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# There exist non orthogonal quantum measurements that are perfectly repeatable

## Abstract

We show that, contrarily to the widespread belief, in quantum mechanics repeatable measurements are not necessarily described by orthogonal projectors—the customary paradigm of observable. Nonorthogonal repeatability, however, occurs only for infinite dimensions. We also show that when a non orthogonal repeatable measurement is performed, the measured system retains some “memory” of the number of times that the measurement has been performed.

The main paradigm of quantum mechanics is the unavoidable disturbance of the measurement on the measured system. This has obvious disruptive consequences for an objective interpretationMittelstaedt  of the physical experiment. In order to retain some objectivity, one supposes the feasibility of some “canonical” measurements that can be actually regarded as the process of “seizing” a property/quantity possessed by the system independently of the measurement, thus assuming the existence of perfect measurements that satisfy the repeatability hypothesis formulated by von Neumannvonneu : if a physical quantity is measured twice in succession in a system, then we get the same value each time. From this hypothesis it is then concluded that the state after the measurement is the eigenvector corresponding to the measurement outcome as the eigenvalue. In the conventional approach to quantum measurements, this is the content of the so-called von Neumann “collapse” postulate, which von Neumann posed as a kind of universal law, based on the Compton and Simmons experiment.

Actually, as von Neumann himself admitted, for a degenerate observable there are many different ways of satisfying the repeatability hypothesis, with the state after the measurement given by any mixture of eigenstates corresponding to the same outcome. The concept of degenerate observable is crucial at foundational level (i. e. to define local measurements on many particles), and in order to retain repeatability, further physical hypotheses are needed to characterize a “canonical” measurement. Such additional hypothesis was introduced by LűdersLud51  in form of a requirement of least disturbance, leading to the von Neumann-Lűders projection postulate, according to which the measurement of a discrete observable projects the state orthogonally on the eigenspace corresponding to the outcome.

In the modern formulation of quantum measurement based on “instruments” by Davies and Lewisdavieslewis , repeatable measurements are just a special type of measurements, and generally the state change after the measurement—the so-called “state-reduction”—is not presupposed. However, for continuous spectrum observables—such as position and momentum—no projection postulate can apply, since the eigenvectors are not normalizable, whence they do not correspond to any physical state (in their place the notion of “posterior states” determined by the instrument was introduced by Ozawaozawacont ). As conjectured by Davies and Lewisdavieslewis  and then proved by Ozawa in full generalityozawacont ; ozawadiscr , for continuous spectrum no instrument can satisfy a repeatability hypothesis, even in its weakest conceivable form.

In the above scenario the orthogonal projection generally remained a synonymous of repeatabilitynoteOz : however, as we will show here, repeatable measurements are not necessarily associated to orthogonal projectors. In the following we will completely characterize all non orthogonal quantum measurements which are perfectly repeatable, also providing explicit examples. We will then show that, due to their particular structure, non orthogonal repeatable measurements somehow “memorize” on the system how many times the measurement has been performed.

Due to the mentioned impossibility theorem for continuous spectrumozawacont ; ozawadiscr , we will consider a measurement with discrete sample space $`𝒳=\{1,2,3,\mathrm{}\}`$ as a denumerable collection of compatible elementary events, hereafter referred to as “outcomes”. For our purpose we can also restrict the attention to the case of pure measurements, i. e. which keep an input pure state as pure: the generalization to mixing measurement is straightforward.

A pure measurement with discrete sample space $`𝒳`$ on a quantum system is fully described by a set of contractions $`\{M_e\}`$ on the Hilbert space $`𝖧`$ of the system for each measurement outcome $`e𝒳`$ (“contraction” means that the operator norm is bounded as $`M_e1`$. We remind that the squared norm $`A^2`$ of an operator $`A`$ is defined as the supremum of $`\psi |A^{}A|\psi `$ over all normalized vectors $`|\psi 𝖧`$). The state after the measurement with outcome $`e`$ is given by

$$|\psi |\psi _e=\frac{M_e|\psi }{M_e|\psi },$$
(1)
and occurs with probability given by the Born rule

$$p(e)=M_e|\psi ^2.$$
(2)
Normalization of probabilities implies the completeness

$$\underset{e𝒳}{}M_e^{}M_e=I.$$
(3)
We now want to determine the most general conditions under which the measurement is perfectly repeatable. This means that the conditional probability $`p(f|e)`$ of obtaining the outcome $`f`$ at a repetition of the measurement, given the previous outcome was $`e`$, is the Kronecker delta $`p(f|e)=\delta _{ef}`$. In simple words, once any outcome is obtained, all repetitions will give the same result. In terms of the state-reduction (1), we have

$$p(f|e)=\frac{M_fM_e|\psi ^2}{M_e|\psi ^2}=\delta _{ef}|\psi 𝖧,e,f𝒳,$$
(4)
and, in particular, for $`e=f`$, Eq. (4) simplifies as

$$M_e^2|\psi =M_e|\psi .$$
(5)
We will now prove three lemmas, which provide a thorough mathematical characterization of repeatable measurements, and will be helpful in reconstructing the general form of the measurement contractions. The reader who is not interested in the mathematical treatment and is seeking an intuitive understanding can jump directly to the examples in Eqs. (14) and (23), and check himself the repeatability condition (4). For the reader who is also interested in the mathematics, only the basic theory of operators on Hilbert spaces will be needed.

Before stating the lemmas we will introduce some notation. The symbol $`\mathrm{𝖪𝖾𝗋}(O)`$ will denote the kernel of the operator $`O`$, namely the space of all vectors on which $`O`$ is null. The symbol $`\mathrm{𝖲𝗎𝗉𝗉}(O)`$ denotes the support of $`O`$, i. e. the orthogonal complement of the kernel, which by definition is a subspace. Finally, $`\mathrm{𝖱𝗇𝗀}(O)`$ denotes the range of $`O`$, i.e. the space of all output vectors $`|\varphi =O|\psi `$ for any $`|\psi `$ in the Hilbert space $`𝖧`$. Since any contraction is bounded and defined on all $`𝖧`$, its kernel and range are both closed subspaces of $`𝖧`$, whence in the following we will use their respective symbols to denote their closures. Also we will use the symbol $`P_𝖪`$ to denote the orthogonal projector on a subspace $`𝖪𝖧`$.

###### Lemma 1

With the normalization condition (3), the repeatability condition (4) is equivalent to

$$M_e^{}M_e|_{\mathrm{𝖱𝗇𝗀}(M_e)}P_{\mathrm{𝖱𝗇𝗀}(M_e)}.$$
(6)
Moreover, one has $`M_fM_e=0`$ for $`ef`$.

Proof. That repeatability implies Eq. (6) follows from identity (5). In fact, by posing $`|\phi =M_e|\psi `$ one has $`M_e|\phi ^2=|\phi ^2`$ for any $`|\phi \mathrm{𝖱𝗇𝗀}(M_e)`$, which implies that $`M_e^{}M_e`$ is the identity when restricted to $`\mathrm{𝖱𝗇𝗀}(M_e)`$. To prove the converse implication, we first see that Eq. (6) implies that $`M_e^2|\psi ^2=M_e|\psi ^2`$ for $`|\psi \mathrm{𝖱𝗇𝗀}(M_e)`$. Then, by applying the normalization condition (3) and identity (6) one has

$$M_e^{}M_e|\psi =|\psi \underset{f}{}M_f^{}M_f|\psi ,$$
(7)
which implies that $`_{fe}M_f^{}M_f|\psi =0`$, and since the operators $`M_f^{}M_f`$ are all positive, one has $`M_f^{}M_f|\psi =0`$ $`fe`$, then the only possibility is that $`|\psi \mathrm{𝖪𝖾𝗋}(M_f)`$ for all $`fe`$ (due to the inclusion $`\mathrm{𝖱𝗇𝗀}(O)\mathrm{𝖪𝖾𝗋}(O^{})^{}`$ which holds for any operator $`O`$). Therefore, one has $`M_fM_e|\phi =0`$ for all $`|\phi 𝖧`$.

An equivalent lemma is the following

###### Lemma 2

With the normalization condition (3), the repeatability condition (4) is equivalent to

$$\mathrm{𝖱𝗇𝗀}(M_e)\mathrm{𝖪𝖾𝗋}(M_f),$$
(8)
for all $`fe`$.

Proof. That repeatability implies Eq. (8) is an immediate consequence of the previous lemma. To prove the converse statement, consider a vector $`|\psi \mathrm{𝖱𝗇𝗀}(M_e)`$. Now, Eqs. (3) and (8) imply Eq. (7). This means that $`M_e^{}M_e`$ acts as the identity on $`\mathrm{𝖱𝗇𝗀}(M_e)`$, namely Eq. (6), which according to the previous lemma is equivalent to repeatability.

Finally we have a necessary but not sufficient condition expressed by the following lemma.

###### Lemma 3

With the normalization condition (3), the repeatability condition (4) implies that $`e,f𝒳`$, $`ef`$

$$\mathrm{𝖱𝗇𝗀}(M_e)\mathrm{𝖲𝗎𝗉𝗉}(M_e),\mathrm{𝖱𝗇𝗀}(M_e)\mathrm{𝖱𝗇𝗀}(M_f).$$
(9)
Proof. We can decompose the Hilbert space $`𝖧`$ as a direct sum

$$𝖧=\mathrm{𝖪𝖾𝗋}(M_e)\mathrm{𝖲𝗎𝗉𝗉}(M_e)$$
(10)
for all $`e𝒳`$. Now suppose by absurdum that a vector $`|\psi 𝖧`$ exists such that

$$M_e|\psi =|v+|\psi ^{},$$
(11)
with $`|v\mathrm{𝖪𝖾𝗋}(M_e)`$ and $`|\psi ^{}\mathrm{𝖲𝗎𝗉𝗉}(M_e)`$. Then, since $`M_e1`$, using Eq. (5) we have

$$\psi ^{}^2M_e\psi ^{}^2=M_e^2\psi ^2=M_e\psi ^2=v^2+\psi ^{}^2,$$
(12)
and this is possible if and only if $`|v=0`$. Therefore, we have $`\mathrm{𝖱𝗇𝗀}(M_e)\mathrm{𝖲𝗎𝗉𝗉}(M_e)`$. This relation along with Eq. (8) gives the orthogonality between the closures of the ranges, since $`\mathrm{𝖱𝗇𝗀}(M_e)\mathrm{𝖪𝖾𝗋}(M_f)=\mathrm{𝖲𝗎𝗉𝗉}(M_f)^{}\mathrm{𝖱𝗇𝗀}(M_f)^{}`$.

From the last lemma it follows that only for finite dimensional $`𝖧`$ we have the customary orthogonal measurement paradigm.

###### Corollary 1

For finite dimensional $`𝖧`$ a measurement is repeatable iff it is orthogonal.

Proof. For finite dimensional $`𝖧`$ the support and the range of any operator have the same dimension, and this fact along with the first condition in Eq. (9) implies $`\mathrm{𝖱𝗇𝗀}(M_e)\mathrm{𝖲𝗎𝗉𝗉}(M_e)`$. Thus the operators $`M_e^{}M_e=P_e`$, for $`e𝒳`$, form an orthogonal projective POVM, namely

$$P_eP_f=\delta _{ef}P_f.$$
(13)
For infinite dimensional $`𝖧`$, on the contrary, we cannot draw the same conclusion, since a subspace can have the same (infinite) dimension of a space in which it is strictly included. And, in fact, it is easy to construct counterexamples of repeatable measurements, as that given in the following, which satisfy conditions (6) or (8), and do not satisfy the stronger orthogonality condition (13).

Example. The following set of contractions

$$M_l=\sqrt{p_l}|l0|+\underset{j=0}{\overset{\mathrm{}}{}}|n(j+1)+lnj+l|,\mathrm{\hspace{0.33em}1}ln$$
(14)
with $`p_l0`$, $`_lp_l=1`$ and $`|n`$ a generic discrete basis for the Hilbert space, defines a perfectly repeatable pure measurement with sample space $`𝒳=\{1,2,\mathrm{},n\}`$.

That the set of operators $`\{M_e\}`$ in Eqs. (14) actually describes a measurement follows by just checking the normalization (3). Moreover the set of operators satisfies condition (6), as well as condition (8), whence they describe a repeatable measurement. On the other hand, the measurement is not orthogonal, since the corresponding POVM is given by

$$P_l=p_l|00|+\underset{j=0}{\overset{\mathrm{}}{}}|nj+lnj+l|,\mathrm{\hspace{0.33em}1}ln.$$
(15)
We emphasize that the same POVM also describes a non repeatable measurement, such as that corresponding to the set of contractions

$$N_l=\sqrt{p_l}|00|+\underset{j=0}{\overset{\mathrm{}}{}}|nj+lnj+l|,\mathrm{\hspace{0.33em}1}ln.$$
(16)
This fact evidences that repeatability is a feature which is obviously related to the state-reduction of the measurement, not to the POVM, e. g. one can have an orthogonal POVM for a non repeatable measurement.

At this point, the question is how to characterize a generic non orthogonal repeatable measurement, namely which is the general form of the contractions $`\{M_e\}`$ that satisfy Eq. (6) or Eq. (8). The necessary conditions (9) now come at hand: if we exclude the case of orthogonal measurements, then there must exist at least one $`M_i`$ such that one has the strict inclusion $`\mathrm{𝖱𝗇𝗀}(M_i)\mathrm{𝖲𝗎𝗉𝗉}(M_i)`$. We can now decompose the subspace $`\mathrm{𝖲𝗎𝗉𝗉}(M_i)`$ in orthogonal components as follows

$$\mathrm{𝖲𝗎𝗉𝗉}(M_i)=\mathrm{𝖱𝗇𝗀}(M_i)𝒞(M_i),$$
(17)
where $`𝒞(M_i)`$ is the orthogonal complement of $`\mathrm{𝖱𝗇𝗀}(M_i)`$ in $`\mathrm{𝖲𝗎𝗉𝗉}(M_i)`$. The operator $`M_i`$ on its support can then be written as

$$M_i=V_i+W_i,$$
(18)
with $`\mathrm{𝖲𝗎𝗉𝗉}(V_i)=\mathrm{𝖱𝗇𝗀}(M_i)`$ and $`\mathrm{𝖲𝗎𝗉𝗉}(W_i)=𝒞(M_i)`$. The normalization of the POVM implies

$$\underset{e}{}(V_e^{}V_e+W_e^{}W_e+V_e^{}W_e+W_e^{}V_e)=I.$$
(19)
Since they represent off-diagonal operators, the cross terms must be null. More precisely, one must have $`W_e^{}V_e=0`$ for each term separately, since due to orthogonality of supports for different $`e`$ these terms are all linearly independent, and similarly $`V_e^{}W_e=0`$ by orthogonality of ranges. These facts along with Eq. (6)—which states that $`M_i`$ is isometric on its range—implies that $`V_i`$ is a partial isometry

$$V_i^{}V_i=P_iP_{\mathrm{𝖱𝗇𝗀}(M_i)},$$
(20)
and we can rewrite the normalization condition (3) as

$$\underset{e}{}P_e+\underset{f}{}W_f^{}W_f=I.$$
(21)
The only conditions that the operators $`W_e`$ must obey are then

$$\begin{array}{cc}& \mathrm{𝖲𝗎𝗉𝗉}(W_e)=𝒞(M_e),\hfill \\ & \mathrm{𝖱𝗇𝗀}(W_e)\mathrm{𝖱𝗇𝗀}(M_e)W_f^{}W_e=0,ef,\hfill \\ & \underset{e}{}W_e^{}W_e=P_𝖪,\hfill \end{array}$$
(22)
where $`P_𝖪`$ is the projection on the intersection space $`𝖪=\left[_e\mathrm{𝖱𝗇𝗀}(M_e)\right]^{}`$. For some events $`f`$ the operator $`W_f`$ could be null, namely $`\mathrm{𝖲𝗎𝗉𝗉}(M_f)\mathrm{𝖱𝗇𝗀}(M_f)`$: when this holds for all events $`f𝒳`$, the described measurement is just the conventional orthogonal one. Summarizing, for a non orthogonal repeatable measurement, the contractions $`M_e`$ have supports that intersect, at least for a couple of events $`e`$, but their ranges fall outside the intersection, as represented in Fig. 1.

They act as an isometry on their ranges, while on the intersection space $`𝖪`$ it is the sum of $`W_e^{}W_e`$ that acts as the identity. Notice that each operator $`W_e`$ needs not to be singularly proportional to a partial isometry, as in the example given before. In fact, consider the binary measurement described by the contractions

$$\begin{array}{cc}\hfill M_1=& \sqrt{p_1}|20|+\sqrt{p_2}|41|+\underset{n=1}{\overset{\mathrm{}}{}}|2(n+2)2n|\hfill \\ \hfill M_2=& \sqrt{1p_1}|30|+\sqrt{1p_2}|51|\hfill \\ & +\underset{n=1}{\overset{\mathrm{}}{}}|2(n+2)+12n+1|;\hfill \end{array}$$
(23)
the corresponding POVM is given by

$$\begin{array}{cc}\hfill P_1=& p_1|00|+p_2|11|+\underset{n=1}{\overset{\mathrm{}}{}}|2n2n|\hfill \\ \hfill P_2=& (1p_1)|00|+(1p_2)|11|\hfill \\ & +\underset{n=1}{\overset{\mathrm{}}{}}|2n+12n+1|.\hfill \end{array}$$
(24)
In this case $`W_1=\sqrt{p_1}|20|+\sqrt{p_2}|41|`$ and $`W_2=\sqrt{1p_1}|30|+\sqrt{1p_2}|51|`$, and $`W_i^{}W_i`$ are not proportional to orthogonal projectors, since

$$\begin{array}{cc}& W_1^{}W_1=p_1|00|+p_2|11|\hfill \\ & W_2^{}W_2=(1p_1)|00|+(1p_2)|11|,\hfill \end{array}$$
(25)
while, clearly,

$$W_1^{}W_1+W_2^{}W_2=|00|+|11|=P_𝖪.$$
(26)
We are now in position to state the general form of a POVM $`\{P_e\}`$ admitting a repeatable measurement. One must have

$$\begin{array}{cc}& P_e=Z_e+T_e,e𝒳,\hfill \\ & Z_eT_f=T_fZ_e=0,e,f𝒳,\hfill \\ & T_e0,\underset{e𝒳}{}T_e=Z_\omega ,\hfill \\ & Z_eZ_f=Z_e\delta _{ef},e,f𝒳\{\omega \},\hfill \end{array}$$
(27)
with the normalization $`_{e𝒳}P_eZ_\omega +_{e𝒳}Z_i=I`$. The orthogonal case corresponds to $`T_e=0`$, $`e𝒳`$.

Let’s now see how a “memory” of the number of performed repetitions is associated to a non orthogonal repeatable measurement. This is a consequence of a theorem by Wold and von NeumannMurphy ; halmos  which states that every isometry can be written as a direct sum of unilateral shift operators and possibly a unitary (an unilateral shift $`S`$ can always be written in the form $`S=_{j=1}^{\mathrm{}}|j+kj|`$, $`k1`$, for a suitable orthonormal basis $`\{|j\}`$). The operators $`V_e`$ in Eq. (18) can then be further separated in the direct sum $`V_e=U_e+S_e`$ of a unitary $`U_e`$ and a pure isometry $`S_e`$, and we have

$$M_e=V_e+W_e=U_e+S_e+W_e.$$
(28)
Let us now consider an initial state $`|\psi `$ with non-vanishing component in the support of $`M_e`$, and suppose that the outcome $`e`$ occurred. Since $`V_e^{}W_e=0`$, one can equivalently write $`S_e^{}W_e=0`$ and $`U_e^{}W_e=0`$. The latter identity implies that the range of $`W_e`$ is orthogonal to $`\mathrm{𝖲𝗎𝗉𝗉}(U_e^{})\mathrm{𝖲𝗎𝗉𝗉}(U_e)`$, and thus the conditional state $`|\psi _e=\frac{M_e|\psi }{M_e|\psi }`$ cannot be in the support of $`U_e`$, namely it must belong to the support of $`S_e`$. Therefore, for the successive measurements we will effectively have $`M_eS_e`$, and successive applications will shift the observable $`\{|jj|\}`$ to $`\{|jkjk|\}`$, where $`\{|j\}`$ is the orthonormal shifted basis for any chosen unilateral shift component of $`S_e`$. Notice that the index $`j`$ can be checked without affecting the repeatability of the outcome $`e`$.

In summary, we have shown that there exist non orthogonal perfectly repeatable measurements, and only for finite dimensions repeatability is equivalent to orthogonality. On the contrary, for infinite dimension there exist non orthogonal repeatable measurements, of which we have given the most general form, based on necessary and sufficient conditions, and providing some explicit examples. Finally, we have shown how the measured system undergoing such a measurement must retain some “memory” of the number of times that the measurement was performed.

G. M. D. acknowledges discussions with M. Ozawa supporting the present general structure of non orthogonal repeatable measurements. This work has been sponsored by INFM through the project PRA-2002-CLON, and by EEC and MIUR through the cosponsored ATESIT project IST-2000-29681 and Cofinanziamento 2002. G. M. D. also acknowledges partial support from the MURI program administered by the Army Research Office under Grant No. DAAD19-00-1-0177.


text:
# A note on the use of the word ’likelihood’ in statistics and meteorology

## 1 Introduction

We discuss the different meanings of the word *likelihood* as used in classical statistics and meteorology. In section 2 we describe how the word is used in classical statistics, and in section 3 we describe how it has been used in meteorology. In section 4 we discuss the differences and express the opinion that one of the two uses should be dropped. In section 5 we summarize.

## 2 Classical statistics definition of likelihood

Imagine that we have two datasets $`x_i`$ and $`y_i`$, for a range of values of $`i`$. We might attempt to build a statistical model for $`x_i`$ in terms of $`y_i`$, or $`y_i`$ in terms of $`x_i`$.

As an example we will consider linear regression, and will consider building a model for $`y_i`$ in terms of $`x_i`$. The model we will consider can be written in the following equivalent ways:

$$y_i=\alpha +\beta x_i+\sigma e_i$$
(1)
where

$$e_iN(0,1)$$
(2)
or

$$y_iN(\alpha +\beta x_i,\sigma ^2)$$
(3)
or

$$p(y_i|x_i)=N(\alpha +\beta x_i,\sigma ^2)$$
(4)
To fit the parameters $`(\alpha ,\beta ,\sigma )`$ of this model given the data $`x_i`$ and $`y_i`$ one would typically consider finding those parameters that maximise the likelihood $`L(\alpha ,\beta ,\sigma )`$, where $`L`$ is defined as:

$$L(\alpha ,\beta ,\sigma )=p(y|x,\alpha ,\beta ,\sigma )$$
(5)
In the case of linear regression, this happens to be equivalent to finding parameters that minimise the sum of squared errors.

We note that the definition of $`L`$ as $`L(\alpha ,\beta ,\sigma )=p(y|x,\alpha ,\beta ,\sigma )`$ arises because we are using $`x_i`$ to model $`y_i`$ i.e. $`x`$ is the ’input’, ’independent variable’, ’predictor’, ’regressor’, ’explanatory variable’ or ’covariate’, while $`y`$ is the ’output’, ’dependent variable’, ’regressand’, ’response variable’ or ’predictand’.

If we had set out to use $`y_i`$ to model $`x_i`$ (using linear regression, or any other model) then the likelihood would have been defined as $`L(\theta )=p(x|y,\theta )`$ where $`\theta `$ represents the parameters of this new model. We see that the definition of likelihood is thus entirely dependent on what is being used to model what, and what model is being used.

In general, once we have decided on a model then the likelihood is the probability density (or, for discrete rather than continuous models, just the probability) of the predictand given the predictors, as a function of the parameters of the model.

Use of the word likelihood in this context comes from the original works of Fisher in the 1920s, such as Fisher (1922). A recent overview of the use of the likelihood in statistical inference is given by Casella and Berger (2002), and likelihood-based fitting of parameters is also discussed in Press et al. (1992).

### 2.1 Application to making probabilistic forecasts

We now consider a meteorological application: making probabilistic forecasts. Probabilistic forecasts are made by taking the inherently non-probabilistic output from numerical models (consisting of, for example, single integrations, ensemble members, or ensemble means and spreads) and fitting a statistical model to them to generate probabilities. In other words, given a non-probabilistic model forecast $`f`$ we make a probabilistic forecast of the observations $`o`$. Our forecast can be written as $`p(o|f)`$ i.e. a probability distribution of different possible observations, given the forecast we have available. Note that the notation $`p(o|f)`$ does not yet specify what model is used to convert $`f`$ to $`o`$.

For temperature, a reasonable way to make a probabilistic forecast is to use linear regression, with the input $`f_i`$ being either a single forecast or an ensemble mean. This then means we can write:

$$p(o_i|f_i)=N(\alpha +\beta f_i,\sigma ^2)$$
(6)
If we wish to use information from the mean $`m_i`$ and spread $`s_i`$ of an ensemble forecast, then we can use the spread regression model of Jewson et al. (2003):

$$p(o_i|f_i)=N(\alpha +\beta m_i,(\gamma +\delta s_i)^2)$$
(7)
The usual way to fit the parameters of either of these models would be to find those parameters that maximise the likelihood, defined as $`L=L(\alpha ,\beta ,\sigma )=p(o|f,\alpha ,\beta ,\sigma )`$ (for the regression model) or $`L=L(\alpha ,\beta ,\gamma ,\delta )=p(o|f,\alpha ,\beta ,\gamma ,\delta )`$ (for the spread regression model). The likelihood is defined as $`p(o|f)`$ simply because we are trying to predict the observations $`o`$ from the forecast $`f`$. If, for some reason, we wanted to predict the forecast from the observations (it is not immediately obvious why one would want to do this, but there may be reasons), then we would define the likelihood as $`p(f|o)`$.

## 3 Murphy and Winkler definition of likelihood

Murphy and Winkler (1987) (henceforth MW) discuss ways in which one can validate probabilistic forecasts, and in particular introduce the following definitions:

* $`p(f|o)`$ is the *likelihood*
* $`p(o)`$ is the *base rate*
* $`p(o|f)`$ is the *calibration*
* $`p(f)`$ is the *refinement*

Following this paper, a number of other meteorologists (such as Jolliffe and Stephenson (2003) and Wilks (2001)) have used the word *likelihood* to refer to $`p(f|o)`$ and the word *calibration* to refer to $`p(o|f)`$.

## 4 Discussion

We see that the MW definition of the word likelihood is subtly different from the original definition as used in classical statistics. In particular, MW define likelihood once and for all as $`p(f|o)`$ irrespective of whether $`o`$ is being modelled in terms of $`f`$, or $`f`$ is being modelled in terms of $`o`$. The classical statistics definition of likelihood, on the other hand, depends on what is being used to model what.

This creates some confusion, especially when one tries to apply classical statistical methods to forecast calibration as described in section 2.1. Because of this, we advocate that the MW definition should not be used. Our reasons for taking this position are:

* The classical statistical definition of the word likelihood is the original definition.
* It is used, and understood, by many thousands of applied mathematicians.
* It has been in use for over 80 years.
* The MW definition is a restriction of the original definition.
* It is only used, and understood, by a very small number of meteorologists involved in the field of probabilistic forecast verification.
* It is very recent.

## 5 Summary

Statisticians have used the phrase *likelihood* for over 80 years, with a particular meaning, following Fisher (1922). A relatively recent paper by Murphy and Winkler (1987) attempts to redefine this word when applied to meteorological forecasts and observations. This undermines the original meaning, creates confusion, and is not very helpful in building connections between statistics and meteorology. We therefore strongly advise that meteorologists working in forecast verification should *not* use the definition of Murphy and Winkler (1987), and should stick to the original definition of Fisher (1922).

## 6 Acknowledgements

SJ would like to thank Beth Ebert for helpful discussions (although she doesn’t necessarily agree with the views expressed in the article).


text:
# Modeling of realistic cladding structures for air-core photonic band-gap fibers

## Abstract

Cladding structures of photonic band-gap fibers often have air-holes of non-circular shape and, typically, close-to-hexagonal air holes with curved corners are observed. We study photonic band-gaps in such structures by aid of a two-parameter representation of the size and curvature. For the fundamental band-gap we find that the band-gap edges (the intersections with the air line) shift toward shorter wavelengths when the air-filling fraction $`f`$ is increased. The band-gap also broadens and the relative band-width increases exponentially with $`f^2`$. Comparing to recent experiments \[Nature 424, 657 (2003)\] we find very good agreement.

In air-silica photonic crystal fibers (PCFs) an arrangement of air-holes running along the full length of the fiber provides the confinement and guidance of light in a defect region. For photonic band-gap (PBG) guiding PCFs the air-holes have been arranged in various ways such as in a triangular latticecregan1999 , but honey-combknight1998  and kagomebenabid2002  arrangements are other options. Cregan et al.cregan1999  have demonstrated that light can be guided in an air-core by means of the PBG effect and this observation has stimulated an avalanche of both basic and applied research. For recent reviews we refer to Refs. russell2003, ; knight2003,  and references therein.

From a modeling point of view the air-holes are generally assumed circularbirks1995 ; broeng2000  and for fibers fabricated by the stack-and-pull method this is also typically what is observed for moderate air-filling fractions.knight1996  However, for the high air-filling fractions $`f>0.8`$ recently employed for PBG guidance the air-holes tend to be non-circular.smith2003 ; bouwmans2003  From a simple geometric consideration it is easily shown that the theoretical upper limit of the air-filling fraction in a structure of close packed circular voids is $`f=\pi /(2\sqrt{3})0.91`$. Hence, design and fabrication of air-core PBG fibers call for a detailed modeling of the spectral position of the PBGs which goes beyond the assumption of circular air holes. In this Letter we consider the triangular cladding arrangement (with a pitch $`\mathrm{\Lambda }`$) first employed by Cregan et al.,cregan1999  but for the air-holes we take the non-circular shape observed recently in Refs. smith2003, ; bouwmans2003,  into account. From scanning-electron micrographs (SEMs) we find that the air-holes are of over-all hexagonal shape with curved corners, see Fig. 1 (this conclusion was also emphasized in Ref. smith2003, ). This suggests that the holes can be parametrized by two parameters; the edge-to-edge distance $`D`$ (corresponding to the diameter of a circular air-hole) and the diameter of curvature, $`D_c`$, at the corners (see left panel of Fig. 1). In this two-parameter representation the air-filling fraction is given by

$`f`$ $`=`$ $`{\displaystyle \frac{A_{\mathrm{hex}}(D)A_{\mathrm{hex}}(D_c)+A_{\mathrm{circ}}(D_c)}{A_{\mathrm{hex}}(\mathrm{\Lambda })}}`$ (1)
$`=`$ $`\left({\displaystyle \frac{D}{\mathrm{\Lambda }}}\right)^2\left[1\left(1{\displaystyle \frac{\pi }{2\sqrt{3}}}\right)\left({\displaystyle \frac{D_c}{D}}\right)^2\right]`$
where $`A_{\mathrm{hex}}(x)=\sqrt{3}x^2/2`$ and $`A_{\mathrm{circ}}(x)=\pi (x/2)^2`$ are the areas of a hexagon (with edge-to-edge distance x) and a circle (of diameter $`x`$), respectively.

For the optical properties we apply Maxwell’s equations to a macroscopic and isotropic loss-less dielectric medium and assume a linear dependence of the displacement field on the electrical field. We consider a harmonic mode $`𝑯(𝒓,t)=𝑯_\omega (𝒓)e^{i\omega t}`$ with angular frequency $`\omega `$ and substituting into Maxwell’s equations the magnetic-field vector is then governed by the wave equationjoannopoulos

$$\mathbf{}\times \frac{1}{\epsilon (𝒓)}\mathbf{}\times 𝑯_\omega (𝒓)=\frac{\omega ^2}{c^2}𝑯_\omega (𝒓).$$
(2)
Here, $`c`$ is the velocity of light and $`\epsilon `$ is the dielectric function which we in the following assume independent of frequency by which the wave equation becomes scale-invariant. All the results to be presented can thus be scaled to the desired value of $`\mathrm{\Lambda }`$.

For a PCF geometry, the cladding dielectric function $`\epsilon (𝒓)`$ is periodic in the transverse plane and translational invariant along the fiber-axis (the $`z`$-axis). The solution is according to Bloch’s theorem a plane wave modulated by a function $`𝒉_\omega (𝒓_{})`$ with the periodicity of the dielectric structure in the transverse direction

$$𝑯_\omega (𝒓)=𝒉_\omega (𝒓_{})\mathrm{exp}(i𝒌_{}𝒓_{}+i\beta z).$$
(3)
Substituting this ansatz into Eq.(2) we get an eigenvalue problem for $`\omega (𝒌_{},\beta )`$ which we solve by the aid of a plane-wave basis (typically $`128\times 128`$ plane waves) with periodic boundary conditions.johnson2001  For the dielectric function we use $`\epsilon =1`$ in air and $`\epsilon =(1.444)^2=2.085`$ in silica. From a computational point of view our simulations thus follow the same lines as those used for structures with circular holes.broeng2000

In Fig. 2 we show photonic bands calculated for $`\beta \mathrm{\Lambda }=14.45`$ and a structure with $`D/\mathrm{\Lambda }=0.96`$ and $`D_c/\mathrm{\Lambda }=0.55`$ (see inset of Fig. 3). It is common to introduce the free-space wave-number $`k=2\pi /\lambda =\omega /c`$ and plot the effective index $`\beta /k=c\beta /\omega `$ rather than the angular frequency $`\omega `$. The bands are plotted as a function of $`𝒌_{}`$ along the usual principal directions in the Brillouin zone; from the $`\mathrm{\Gamma }`$-point to the $`M`$-point and via the $`K`$-point back to the $`\mathrm{\Gamma }`$-point.broeng2000  As seen the structure exhibits a band-gap which is particular clear from the filled curve which shows the corresponding density-of-states (the projection of the data onto the $`y`$-axis). In this example the band-gap is around the index of air ($`\beta /k=1`$), but in general the position and width of the band-gaps depend on the propagation constant $`\beta `$. In Fig. 3 we show the results of changing $`\beta `$. The data-points result from a sampling of the Brillouin zone along the above mentioned principal directions. The PBGs are those regions with no data-points and the solid lines indicate the corresponding band-gap edges. The dashed line shows the air-line which passes through several band-gaps. Usually the band-gap at the longest wavelength (the lowest frequency) is refereed to as the fundamental band-gap and the other gaps are denoted higher-order band-gaps.broeng2000  The slopes of the band-gaps are relatively large which suggest that e.g. scattering and bending-loss will increase almost abruptly when the wavelength approaches the band-edges.

For PBG fibers with an air-corecregan1999 ; smith2003 ; bouwmans2003  the band-edges of guided modes will to a good approximation be given by the intersection of the air-line with the cladding band-edges in Fig. 3. For the fundamental band-gap we denote the upper and lower intersections by $`\lambda _u`$ and $`\lambda _l`$, respectively. We have calculated the band edges for various values of $`D`$ and $`D_c`$; Fig. 4 summarizes the results. The band-diagrams of course depend on the two parameters $`D`$ and $`D_c`$, but we find that a single-parameter description of the band-edges is possible in terms of the air-filling fraction $`f`$, Eq. (1).

When the air-filling fraction is increased the center $`\lambda _c=(\lambda _u+\lambda _l)/2`$ of the band-gap shifts toward shorter wavelengths. Furthermore, the band-width $`\mathrm{\Delta }\lambda =\lambda _u\lambda _l`$ at the same time increases and the relative band-width shows a close to exponential increase (see Fig. 5), i.e.

$$\mathrm{\Delta }\lambda /\lambda _c\times \mathrm{exp}(𝒜\times f^2),$$
(4)
where $`𝒜`$ and $``$ are positive numerical coefficients. The results in Figs. 4,5 support the choice of high air-filling fractions for practical fibers and as seen we find very good agreement between our numerics and recent experimental results by Smith et al.smith2003

In summary, we have shown that realistic PBG cladding structuressmith2003 ; bouwmans2003  can be represented by an “ideal” two-parameter description which facilitate detailed numerical modeling. For the fundamental band-gap the band-gap edges (the intersections with the air line) shift toward shorter wavelengths for an increasing air-filling fraction $`f`$ and the band-gap also broadens significantly. This observation may make air-core PBG fibers realistic for wavelengths even shorter than the 850 nm reported recently by Bouwmans et al.bouwmans2003

We are grateful to B. H. Larsen (NKT Research) for providing SEMs of real samples and our colleges T. P. Hansen, J. Broeng, and G. Vienne and for stimulating discussions on the experimentally observed structures. M. D. Nielsen acknowledges financial support by the Danish Academy of Technical Sciences. N. A. Mortensen’s e-mail address is asger@mailaps.org.


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# Special Attention Network

## Abstract

In this Note a social network model for opinion formation is proposed in which a person connected to $`q`$ partners pays an attention $`1/q`$ to each partner. The mutual attention between two connected persons $`i`$ and $`j`$ is taken equal to the geometric mean $`1/\sqrt{q_iq_j}`$. Opinion is represented as usual by an Ising spin $`s=\pm 1`$ and mutual attention is given through a two-spin coupling $`J_{ij}=JQ/\sqrt{q_iq_j}`$, $`Q`$ being the average connectivity in the network. Connectivity diminishes attention and only persons with low connectivity can pay special attention to each other leading to a durable common (or opposing) opinion. The model is solved in “mean-field” approximation and a critical “temperature” $`T_c`$ proportional to $`JQ`$ is found, which is independent of the number of persons $`N`$, for large $`N`$.

Recently Aleksiejuk et al. proposed a social network model for opinion formation by introducing ferromagnetically coupled Ising spins on a Barabási-Albert network . The strength of the couplings between linked nodes, $`J`$, was taken to be uniform, independent of the number of connections to a node. Simulations of this model indicated the existence of a critical “temperature” below which opinion formation is possible (two-phase coexistence) and above which common opinion is unstable (disordered phase). A peculiar feature of this model is that simulations indicate that the critical temperature depends on the number of nodes, or system size, $`N`$ in the manner $`T_c\mathrm{log}(N)`$, so that in the thermodynamic limit an initially imposed common opinion always persists (in the absence of an external opposing “field”), no matter how weak the uniform coupling $`J`$ between each pair of connected persons, or “partners” . Incidentally, this peculiar divergence of $`T_c`$ with $`N`$ is missed in the simplest mean-field approximation to the model , but is captured correctly in an improved mean-field approach , and agrees with exact results for uncorrelated networks .

In the model of Aleksiejuk et al. the assumption of uniform coupling lends a lot of influence to nodes with many connections. Indeed, overturning the spin of a small set of most heavily connected nodes suffices for reversing the opinion of the entire network. It is, however, questionable whether a node, e.g., a person, with many partners (i.e., nodes to which he/she is linked) is able to influence all these partners as strongly as a person with only a few partners would be able to do. An intensive person-to-person discussion presumably creates a stronger tendency to form a durable common (or, for antiferromagnetic couplings, opposing) opinion than a one-to-many communication. Therefore we propose to attribute an “attention” to each person, inversely proportional to the number of partners. In network terms, a node with connectivity $`q_i`$ is capable of maintaining an attention

$$\alpha _i=1/q_i$$
(1)
towards each of its partners, the total attention per node being normalized to 1. Thus we assume that each person pays the same total attention, $`q_i\alpha _i=1`$, to the exterior. If the average connectivity is denoted by $`Q`$, $`q_i<Q`$ signifies “special attention” and $`q_i>Q`$ implies “little attention”. The model further assumes that in order to establish a strong mutual influence of opinion, the average of the attentions of two connected persons must be sufficiently big. Thus the average of their connectivities, $`q_i`$ and $`q_j`$, must be small enough. In particular, if both partners pay special attention to each other they are more likely to maintain durable agreement (or disagreement). In contrast, if they pay little attention to each other, opinion formation is difficult. An interesting mixed case is that of a person $`i`$ paying special attention ($`q_i<Q`$) to TV or other mass media $`j`$ ($`q_j>>Q`$). Although the person may quickly form an opinion dictated by the mass medium, this opinion is not strengthened by loyalty or peer-pressure considerations and may quickly “flip”. For example, the person soon realizes that while he/she may be especially devoted to TV (high $`\alpha _i`$), TV cares little or nothing about him/her individually (low $`\alpha _j`$), which weakens considerably the persuasive power of the medium.

Along this line of reasoning we advocate that reciprocity of attention is important for durable opinion formation and an interaction is proposed which is proportional to the mean - for calculational simplicity the geometric mean - of the attentions of the connected persons,

$$J_{ij}=JQ\sqrt{\alpha _i\alpha _j}$$
(2)
Note that the average coupling equals $`J`$, within a mean-connectivity approximation ($`q_i=Q`$), which in the present social context is called a mean-attention approximation. Taking the geometric mean leads to separable couplings, which usually facilitates calculations drastically (cf. separable spin-glass models ). Also note that, in this symmetric model, there is no directionality in the couplings, $`J_{ij}=J_{ji}`$. At this stage no distinction is made between attention as “speaker” or as “listener”.

For a start, it is straightforward to apply a double mean-field approximation as follows. For a given network realization (quenched randomness) the exact self-consistent “equation of state” reads

$$<s_i>=<\mathrm{tanh}(\underset{j=1}{\overset{q_i}{}}\frac{J_{ij}}{k_BT}s_j)>,$$
(3)
where the bracket denotes thermal average and $`k_B`$ is the Boltzmann constant. Now we perform the quenched random average over all networks simply in the mean-attention approximation $`\alpha _i1/Q`$, and we also invoke the mean-opinion approximation $`s_i<s_i>S`$, with $`1<S<1`$, where $`S`$ is the average opinion. This gives

$$S=\mathrm{tanh}(SJQ/k_BT),$$
(4)
which leads to the familiar critical “temperature” $`T_c=JQ/k_B`$ proportional to the average connectivity $`Q`$.

In a more refined step we apply the improved mean-field approach of Bianconi  and Leone et al.. In this calculation an equation of state for the mean local opinion $`<s_i>`$ is found, of the form

$$<s_i>=\mathrm{tanh}(\underset{j=1}{\overset{N}{}}\frac{[J_{ij}]}{kT}<s_j>),$$
(5)
where the square brackets denote the quenched random average over network realizations. Note that now the sum runs over all nodes. Specifically, for the present model, and assuming a Barabási-Albert network,

$$[J_{ij}]=J_{ij}p_{ij}=\frac{J}{N}\sqrt{q_iq_j},$$
(6)
where $`p_{ij}`$ is the probability that nodes $`i`$ and $`j`$ are linked.

It is then natural to define the order parameter

$$\widehat{S}=\frac{1}{\sqrt{Q}N}\underset{j=1}{\overset{N}{}}\sqrt{q_j}<s_j>$$
(7)
Following Bianconi’s continuum approximation  the critical temperature is then, for large $`N`$, obtained from the linearized equation

$$\widehat{S}=\frac{1}{N}_1^N𝑑n^{}\frac{J}{k_BT}\widehat{S}q(n^{}),$$
(8)
with, for the Barabási-Albert network in the large-$`N`$ limit ,

$$q(n)\frac{Q}{2}\sqrt{\frac{N}{n}},$$
(9)
where $`q(n)`$ stands for the connectivity of node $`n`$. This also leads to the same result $`T_c=JQ/k_B`$.

In view of the fact that none of the spins on this network exerts an anomalously strong influence on other parts of the network, one may expect that this model behaves normally, so that, when fluctuations are taken into account, a finite critical temperature results which is independent of $`N`$, in the large network limit. Indeed, in the model of Aleksiejuk et al. a highly connected spin $`s_i`$ exerts a local field of strength $`J`$ on a large set of $`q_i`$ other spins. Consequently, for large $`N`$ such centers of massive influence may well induce significant deviations from a “well-behaved” thermodynamic limit, as is corroborated by the simulations .

In sum, an opinion formation model has been proposed in which each person can devote a fixed total amount of attention to others, distributing this attention equally over all partners. The Special Attention Network presented here attenuates the strong influence exerted by highly connected nodes in networks with uniform couplings $`J`$, by introducing a detailed local compensation of high connectivity by weak interaction. Therefore, we conjecture that the essential feature $`T_cJQ`$ captured here in the mean-field approximation(s) holds true also for the fluctuating spin model on any quenched random Special Attention Network, scale-free or not, with finite mean connectivity $`Q<\mathrm{}`$. Careful Monte Carlo simulation and/or more sophisticated analytical calculation will be needed to verify this.

Acknowledgments.
This research is supported by the Flemish Programme FWO-G.0222.02 “Physical and interdisciplinary applications of novel fractal structures”. The author thanks warmly Dietrich Stauffer, Carlo Vanderzande and Claudiu Giuraniuc for encouraging remarks, informative discussions and pointing out pertinent references. He is furthermore grateful to the Organizers of the XVIIIth Max Born Symposium, La̧dek Zdrój, Poland, at which this development was conceived.


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# All-electron self-consistent GW approximation: Application to Si, MnO, and NiO

## Abstract

We present a new kind self-consistent GW approximation (scGW) based on the all-electron, full-potential LMTO method. By iterating the eigenfunctions of the $`GW`$ Hamiltonian, self-consistency in both the charge density and the quasiparticle spectrum is achieved. We explain why this form of self-consistency should be preferred to the conventional one. Then some results for Si are shown as a representative semiconductor, to establish agreement with a prior scGW calculation. Finally we consider many details in the electronic structure of the antiferromagnetic insulators MnO and NiO. Excellent agreement with experiment is shown for many properties, suggesting that a Landau quasiparticle (energy band) picture of MnO and NiO provides a reasonable description of electronic structure even in these correlated materials.

The $`GW`$ approximation (GWA) of HedinHedin (1965) is generally believed to accurately predict excited-state properties, and in particular improve on the local density approximation (LDA), whose limitations are well known, e.g. to underestimate bandgaps semiconductors and insulators. Usually GWA is computed as 1-shot calculation starting from the LDA eigenfunctions and eigenvalues; the self-energy $`\mathrm{\Sigma }`$ is approximated as $`\mathrm{\Sigma }=iG^{\mathrm{LDA}}W^{\mathrm{LDA}}`$, where $`G^{\mathrm{LDA}}`$ is a bare Green function constructed from LDA eigenfunctions, and $`W^{\mathrm{LDA}}`$ is the screened Coulomb interaction constructed from $`G^{\mathrm{LDA}}`$ in the random phase approximation (RPA). However, establishing the validity of the 1-shot approach has been seriously hampered by the fact that nearly all calculations to date make further approximations, e.g. computing $`\mathrm{\Sigma }`$ from valence electrons only; the plasmon-pole approximations; and the pseudopotential (PP) approximation to deal with the core. Only recently when reliable all-electron implementations have begun to appear, has it been shown that the 1-shot GWA with PP leads to systematic errorsKotani and van Schilfgaarde (2002); Lebegue et al. (2003); Ku and Eguiluz (2002). There is general agreement among the all-electron calculations (see Table 1) that the $`\mathrm{\Gamma }`$-X transition in Si is underestimated when $`\mathrm{\Sigma }=iG^{\mathrm{LDA}}W^{\mathrm{LDA}}`$. And we have shown previouslyKotani and van Schilfgaarde (2002) that the tendency for $`\mathrm{\Sigma }=iG^{\mathrm{LDA}}W^{\mathrm{LDA}}`$ to underestimate gaps is almost universal in semiconductors. This is reasonable because $`W^{\mathrm{LDA}}`$ overestimates the screening owing to the LDA small band gaps. $`G`$ constructed from quasiparticles (QP) with a wider gap (e.g. a self-consistent $`G`$) reduces the screening, and therefore generates $`GW`$ with a wider gap.

However, there are many possible ways to achieve self-consistency. The theoretically simplest (and internally consistent) is the fully self-consistent scheme (scGW), which is derived through the Luttinger-Ward functional with the exchange-correlation energy approximated as the sum of RPA ring diagrams. Then $`W`$ is evaluated as $`W=v(1vP)^1`$ with the proper part of the polarization function $`P=iG\times G`$. However, such a construction may not give reasonable $`W`$ Tamme et al. (1999), resulting in a poor $`G`$, for the following reason. If $`\mathrm{\Sigma }`$ is $`\omega `$-dependent, $`G`$ can be partitioned into a QP part and a residual satellite part. The QP part consists of terms whose energy-dependence varies as $`Z_i/(\omega ϵ_i\pm i\mathrm{\Gamma }_i)`$, where $`ϵ_i`$, $`\mathrm{\Gamma }_i`$, and $`Z_i`$ are respectively the QP energies, inverse lifetimes, and renormalization factors ($`Z_i`$$`<`$1; typically between 0.7 and 1). The QP parts are thus weighted by factors $`Z`$; the residual weights $`1Z`$ go into the plasmon-related satellite parts, high in energy. Thus $`P=iG\times G`$ contains contributions from the particle-hole pair excitations as does $`iG^{\mathrm{LDA}}\times G^{\mathrm{LDA}}`$, but reduced by the products of two $`Z`$ factors, one from occupied and the other from unoccupied states. However, this construction of $`P`$ is not consistent with Landau’s quasi-particle theory, which insists that one-particle excitations remain meaningful (at least near the Fermi energy). Based on the theory, we should instead evaluate the QP contributions to $`P`$ without $`Z`$ factors, as they dominate the static screening $`W(\omega 0)`$. Inclusion of $`Z`$ can lead to $`W(0)`$ being underscreened; moreover $`W(\omega )`$ does not satisfy the $`f`$ sum rule Tamme et al. (1999). Consequently $`W(0)`$ will be overestimated resulting in a tendency to overestimate band widths, as is well known in the extreme case (Hartree-Fock), where there is no screening of $`W`$.

Indeed Holm found that scGW overestimates the band width in the homogeneous electron gasHolm and von Barth (1998). Very recently Ku presented a scGW calculation which similarly overestimates the valence band width in Si and Ge; see Table 1 Ku and Eguiluz (2002). Another practical justification for the argument that a bare $`G`$ without $`Z`$ should be used when we construct $`P`$ as $`iG\times G`$, is that $`W^{\mathrm{LDA}}`$ is already known to be rather good if we add some enlargement of band gap by hand to correct for errors in the LDA $`ϵ_i`$ Arnaud and Alouani (2001).

For this reason, we do not adopt the full scGW scheme, but construct two kinds of constrained self-consistent $`GW`$ methods. For a set of trial eigenfunctions and quasi-particle energies $`\{\psi _{𝐪n},ϵ_{𝐪n}\}`$, we can calculate the one-particle Green function $`G`$, from which we can calculate self-energy $`\mathrm{\Sigma }_{nn^{}}^𝐪(\omega )`$ in the expansion of $`\{\psi _{𝐪n}\}`$ in the GWA. Then we generate an energy-independent and hermitian $`\mathrm{\Sigma }_{nn^{}}^^𝐪`$ in one of two ways:

$`\mathrm{\Sigma }_{nn^{}}^^𝐪`$ $`=`$ $`\mathrm{\Sigma }_{nn^{}}^^𝐪\left(E_\mathrm{F}\right)+\delta _{nn^{}}\mathrm{Re}[\mathrm{\Sigma }_{nn}^𝐪(\epsilon _{𝐪n})\mathrm{\Sigma }_{nn}^𝐪(E_\mathrm{F})]`$ (1)
$`\mathrm{\Sigma }_{nn^{}}^^𝐪`$ $`=`$ $`\mathrm{Re}\left[\mathrm{\Sigma }_{nn^{}}^^𝐪\left(\epsilon _{𝐪n}\right)+\mathrm{\Sigma }_{nn^{}}^^𝐪\left(\epsilon _{𝐪n^{}}\right)\right]/2`$ (2)
where Re means that we take only the hermitian parts. With this $`\mathrm{\Sigma }_{nn^{}}^^𝐪`$, we can construct a new density $`n(𝐫)`$ and corresponding Hartree potential, and proceed to a new set of $`\{\psi _{𝐪n},ϵ_{𝐪n}\}`$. The procedure can be iterated to self-consistency. Our method is not related to the LDA (though in practice the LDA is used to make a starting guess for $`\mathrm{\Sigma }`$ and the augmented-wave basis set). These two schemes differ in the treatment of the off-diagonal parts of $`\mathrm{\Sigma }_{nn^{}}`$; but both restrict the potential to be non-local, hermitian and $`\omega `$-independent. Thus the problem in the full scGW is avoided; also the numerical computation becomes rather stable. In Ref.Ku and Eguiluz (2002), off-diagonal matrix elements of $`\mathrm{\Sigma }_{nn^{}}^^𝐪`$ were completely neglected. However, these are important for MnO and NiO: eigenfunctions and the density can not be changed from LDA if we neglect them. We find that converged QP energies differ in these two schemes by small amounts (less then $`<0.02`$ eV for Si, typically $`0.1`$ eV for NiO), which is within the resolution of the method ($``$0.1 eV).

Our implementation is based on the method of Ref. Kotani and van Schilfgaarde (2002). $`W`$ is expanded in a mixed basis which consists of two contributions, local atom-centered functions (product basis) confined to muffin-tin spheres, and plane waves with the overlap to the local functions projected out. The former can include any of the core states: thus the valence and core states can be treated on an equal footing and the contribution of the latter to $`\mathrm{\Sigma }`$ included. We calculate the full energy dependence of $`W`$ without the plasmon-pole approximation. This approach shares some features in common with both the full-potential, all-electron plane-wave based methodsLebegue et al. (2003); Ku and Eguiluz (2002) and the product-basis methodAryasetiawan and Gunnarsson (1998), combining the advantages of each, e.g. efficient treatment of localized valence electrons.

Results for Si are shown in Table 1. Agreement between the three all-electron methods is generally excellent. The $`G^{\mathrm{LDA}}W^{\mathrm{LDA}}`$ gaps are $``$0.3 eV smaller than experiment; the scGW gaps fall much closer. As we will show elsewhere, most properties of weakly correlated systems calculated with the present scGW method (fundamental and higher-lying gaps, valence bandwidths, effective mass, position of deep $`d`$ levels) are in excellent agreement with experiment, with small but systematic residual errors.

Turning to the TM oxides, we first consider MnO because it is less correlated. Fig. 1 compares the scGW energy bands and corresponding DOS to the LDA and the $`G^{\mathrm{LDA}}W^{\mathrm{LDA}}`$ gap. The conduction band at $`\mathrm{\Gamma }`$ is evidently a dispersive band of $`sp`$ character. Above this, fall the $`t_{2g}`$ bands ($``$6-9 eV); still higher at $``$10 eV is a narrow $`e_g`$ band, whose width is $``$3 eV. Thus, the itinerant and $`d`$ bands are well separated. The minimum gap is 3.5 eV, in good agreement with the BIS gapvan Elp et al. (1991) (3.9$`\pm `$0.4 eV). The BIS spectrum also shows a peak at $``$6.8 eV, which probably corresponds to a convolution of the peaks of $`t_{2g}`$ symmetry seen in the DOS at 6.6 eV and 7.3 eV. These bands are in stark contrast to the LDA, which shows the $`t_{2g}`$ and $`e_g`$ bands overlapping and hybridizing with the $`sp`$ band at 1 to 4 eV.

LDA and scGW valence bands are more similar (Fig. 1). In the LDA there is a narrow upper $`e_g`$ band at 0.1 eV below the valence band maximum (VBM), and another one at VBM$``$5 eV. Both weakly hybridize with the O $`2p`$ band. The scGW pushes the upper $`e_g`$ band down to VBM$``$0.5 eV, so that the VBM takes more O $`2p`$ character, and the band at VBM$``$5 eV takes more Mn $`d`$ character. The splitting $`\mathrm{\Delta }_v`$ between the upper $`e_g`$ level and the $`t_{2g}`$ level widens from 1.0 eV(LDA) to 1.7 eV(scGW), in good agreement a photoemission measurement of 1.9 eVvan Elp et al. (1991). An approximately similar picture emerges from a model $`GW`$ calculation of MassiddaMassidda et al. (1995), the most important difference being that the model $`GW`$ $`d`$ conduction bands fall $``$1 eV lower than ours.

Fig. 2 compares the scGW energy bands for NiO along the  and  lines to ARPES data of Shen Shen et al. (1991) for the valence bands, and to the LDA conduction bands. The right panel shows the density-of-states (DOS) for both LDA and scGW , and Fig. 3 shows the total DOS resolved into components. Also shown in the top panel are BIS data taken from Ref. Sawatzky and Allen, 1984.

Several features are of interest:
1. The conduction-band minimum falls at the $`\mathrm{\Gamma }`$ point; the VBM falls at the point (1/2,1/2,1/2) (not shown). The calculated minimum gap is 4.8 eV.
2. The scGW conduction bands are a mixture of a dispersive band composed of $`sp`$ approximately equally weighted on the Ni and O sites, and a nearly dispersionless $`e_g`$ state (see discussion of EELS, below). Peaks in the BIS spectrum labeled ‘1’, ‘2’ and ‘3’ closely coincide to those in the scGW total DOS, apart from a constant shift of 0.8eV.
3. The scGW valence bands are in very good agreement with experiment: indeed they agree as well with the Shen data as the latter agrees with an independent experiment by Kuhlenbeck et. al.Kuhlenbeck et al. (1991) (not shown).
4. There is an increased dispersion in the valence bands relative to the LDA at the VBM because the nearly dispersionless Ni $`t_{2g}`$ levels are pushed down. Thus the VBM acquires somewhat more O $`2p`$ character. This supports the generally accepted picture that the LDA too heavily favors the Mott-Hubbard picture.

The bottom panel of Fig. 3 compares the EELS spectrum calculated as described in Ref. Paxton et al., 2000, computing the excitation from the O $`1s`$ core. Calculated data were convolved by a Gaussian of 0.5 eV width (which was the resolution reported) to compare to experimental data by reported by Dudarev et. al.Dudarev et al. (1998), The calculated results were shifted to align the spectra with the DOS. For purposes of comparison, Dudarev’s data was shifted by 526 eV to align the peaks with the scGW results. (Peaks labeled ‘1’, ‘2’ and ‘3’ should correspond to the peaks with the same labels in the BIS spectrum; indeed the EELS peaks and BIS peaks almost perfectly align if the EELS data is further shifted by 0.8 eV.)

Apart from the 0.8 eV shift, the EELS data is in excellent agreement with the scGW results. Spacings between the three peaks agree to within $``$0.1 eV, and the spectral weight under each peak (estimated by numerical integration) also agree closely. This establishes that the scGW relative positions of the sp and Ni $`d`$ bands are correctly predicted. This is a significant result, because the relative positions of the sp and $`d`$ bands is a rather a delicate quantitycon . In contrast, the LDA underestimates the spacings between peaks 1 and 2 by $``$1.5 eV and between peaks 2 and 3, by $``$0.7. Moreover, it overestimates the spectral weight of the first peak by a factor of $``$2. This result is also significant, because the EELS spectra largely reflect the O 2$`p`$ partial DOS. Without coupling between the Ni $`e_g`$ level, the itinerant band would adopt a simple parabolic form; thus the amplitude of first peak is a reflection of the hybridization between the Ni $`e_g`$ and the itinerant band. The fact that scGW gets the correct weight for this peak establishes that it accurately estimates this coupling, while the LDA overestimates it by a factor of 2.

Many of the results found here confirm many conclusions drawn in a model GW calculation Massidda et al. (1997), as well as various LDA+$`U`$ calculationsAnisimov et al. (1993); Dudarev et al. (1998); Bengone et al. (2000), both of which may be viewed as model approaches to the present theory. Some significant differences do arise. The relative positions of different bands and the energy gaps depend rather sensitively on the choice of parameters in the model approaches. For example, in Ref. Bengone et al. (2000), the O-derived $`sp`$ conduction-band appears to fall at 2.8 eV, $``$2 eV below the middle of the $`e_g`$ level when $`U`$ is assumed to be 5 (somewhat lower than the constrained LDA estimate, $`U`$$``$8 eV). Massidda’s model $`GW`$ calculationMassidda et al. (1997) shows the $`sp`$ band $``$1 eV above the $`e_g`$.

To what extent does the Landau QP picture based on the preceding scGW results fail to describe the true electronic structure of MnO and NiO? We have shown that a great deal is correctly described, including many details of the valence and conduction bands. The main discrepancy is with XPS measurements. For optics, the peak in Im($`ϵ`$) corresponding to the gap in NiO is about VBM+4 eV whereas this peak is at VBM+5 eV in the BIS data. But Im($`ϵ`$) is directly related to the excitonic process or correlational motion of electron-hole pair. Such a correlation can shift Im($`ϵ`$) downward. The difference between the two experiments can be due to this correlation. So the poles of the true Green’s function (which are reflected in the DOS) should correspond to the unoccupied $`d`$ position at VBM+5 eV as is shown in BIS. Peak ‘1’ in the scGW DOS falls slightly higher than experiment, at $``$5.8 eV. If we include correlation beyond RPA, e.g. inclusion of ladder diagrams, the band gap in the Green’s function may be reduced about 1 eV, as estimated by Takahashi and IgarashiTakahashi and Igarashi (1996). Thus, it would seem that the RPA explains quite well the important experimental data, apart from a slight tendency to underestimate screening of $`W`$est . We have not yet attempted to include excitonic effects, so we cannot say to what extent photoemission data can be explained within the RPA, though estimates in a model context were reasonably successfulAnisimov et al. (1993). Thus, we believe that the band pictureTerakura et al. (1984) for NiO is a reasonable starting point for the description of the electronic structure of NiO, much better than previously thought, and in many respects more appropriate than the ligand-field picture.

This work was supported by the Office of Naval Research.