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# A density functional study of pressure induced superconductivity in P and its implication for spintronics.

## Abstract

The stability of high-pressure phases of P has been studied using density functional theory and the local density approximation. Using a linear response technique, we have calculated the phonon spectrum and electron-phonon interaction for bcc P and predict it to be superconducting with $`T_c`$ of 19 K. We propose that this phase might be realized in epitaxial thin films using templates such as V(100), Fe(100) or Cr(100) relevant to spintronics applications.

The study of properties of materials under pressure is a key experimental technique and recent discoveries of superconductivity in such simple metals as compressed Fe NatureFe  and Li NatureLi  are currently generating enormous interest NatureLi1 ; FeWorks ; FeWorks1 . Black insulating phosphorus, with an orthorhombic A17 structure, which is the most stable form at ambient conditions, exhibits a series of pressure induced phase transitions. Kikegawa ; Akahama ; Akahama2 ; Kawamura  The first is a transformation to a metallic phase with the simple cubic structure at 10 GPa. This phase is known to superconduct with $`T_c`$=10K Kawamura . An observation of a new simple bcc structure above 262 GPa has been made recently Akahama , which points out that similar or even stronger electron-phonon interaction and pressure induced superconductivity may be also realized in bcc P. Growth of P containing materials by thin film techniques has been developed very recently Pearton  to fabricate the class of wide gap phosphide ferromagnetic semiconductors which may provide an ideal opportunity to stabilize the bcc phase of P at ambient conditions using suitable templates such as the V(100), Fe(100) or Cr(100) substrates. This may lead to a significant breakthrough in technological spintronics applications in which combined spin and superconducting degrees of freedom will provide a new level of functionality for microelectronic devices.

In this work we address both the issue of the phase stability of P as well as the superconductivity of its highly pressurized bcc structure. We use density functional total energy DFTReview  and linear response BaroniReview  techniques which have proven to provide a reliable description of various ground state properites for a large class of materials. We also study the electronic structure of the Fe5/Pn/Fe4 ($`n`$=3,5) superlattices, with the lattice constant of bulk Fe to investigate the problem of how to stabilize the bcc phase under ambient pressure conditions.

In the past, structural phase transformations in P have been the subject of many experimental Kikegawa ; Akahama ; Akahama2 ; Kawamura  and theoretical Chang ; Sasaki ; Christensen  density functional theory (DFT) based studies. Orthorhombic A17 structured P transforms to the rhombohedral A7 phase at 4.5 GPa.Kikegawa  The puckered P layers in the ambient-pressure A17 structure have strong covalent intralayer bonding and weak bonding between layers that result in an anisotropic compressibility. Under pressure, the distance between the interlayer P atoms in the A17 structure decreases faster than the intraplane distance forming the semimetallic A7 structure. This A7 phase, which is similar to the structure of such group-V elements as As, Sb, and Bi, undergoes a transition to the simple cubic (sc) metallic phase at 10 GPa.Kikegawa  In the group-V elements, this A7$``$sc transition is observed also in Sb at 7 GPa.

With increasing pressure, at 137 GPa, the sc structure transforms into a simple hexagonal (sh) one.Akahama  This sc$``$sh transition, which is accompanied by a large volume reduction of 7.6 $`\%`$, is the first such observation reported for an elemental system. The sc-sh transformation probably occurs via an intermediate phase Akahama , and results in the change in the co-ordination number from 6 to 8. Since the sh structure has a low atomic packing fraction, namely 0.605, a phase with a higher packing fraction such as bcc, fcc or hcp should be expected at higher pressures. Indeed, with increasing pressure, the $`c`$/$`a`$ ratio of the sh phase increases from 0.948 to 0.956, and, finally, above 262 GPa, a new high-pressure phase is observed, which has been proposed to be bcc.Akahama  A high-pressure bcc structure has also been found in Sb at 28 GPa and in Bi at 7.7 GPa.Aoki  In contrast, the sh phase of Si and Ge transforms to the hcp structure.Vohra

To date, despite these data, no full theoretical description of the phase stability in P under extreme high pressure has been reported. There are a few DFT calculations on the structural stability of P under pressure.Chang ; Sasaki  Using the pseudopotential method, Chang and Cohen Chang  reproduced the A17$``$A7$``$sc phase transitions, with the crystal energy of the A7 phase being shifted by 2.3 mRy, but failed to find any stable closed-packed P phase at high pressure. In contrast, Sasaki et al. Sasaki  inferred a sc-bcc transition at a pressure of 135 GPa, rather far from the recent experimental observations.Akahama  This paper shows that ab-initio DFT calculations can successfully describe all the structural transitions in the phase diagram in P and, in particular, quantifies the sh-bcc transition, the highest-pressure structural transformation observed up to now for an elemental material.

The use of the Debye-Grüneisen theory within DFT calculations is the simplest way to investigate structural phase transitions at finite temperatures. The characteristic Debye temperature $`\mathrm{\Theta }_D`$, calculated in terms of the bulk modulus, can be used to constuct the free energy $`F(T,V)`$ as the function of $`\mathrm{\Theta }_D`$ and $`V`$. The successful applicability of this model, in despite of its harmonic approximation for lattice vibrations, has been demonstrated Ost1  for some elemental materals under high pressure. To construct the phase diagram, the thermodynamical Gibbs potentials $`G(P,T)=F(V,T)+PV`$ are calculated and compared for various structures while the isothermal pressure dependence $`P(V)`$ is obtained by direct differentiation $`P=(F/V)_T`$ for each structure. We use the full potential linearized augmented plane waves (WIEN) code Blaha , which is one of the most accurate DFT schemes. Exchange and correlation effects are treated using the generalized-gradient approximations PERDEV  while muffin-tin radii of 1.7 a.u. are fixed for all structures. As Fig. 1 of the phase diagram of P shows, the calculations reproduce quantitatively well all available experimental data on the pressure induced structural transformations in P. In particular, at just above the critical pressure where the sh-bcc transition takes place, at 260 GPa the bcc phase is a real possibility and the bcc phase remains stable at still higher pressures. The free energy calculation of the bcc phase shows a minimum at 3.05 Å. We predict also that the sh-bcc transition has a positive $`dT/dP`$ slope at room temperature.

Since the sc phase of P becomes superconducting (SC) below 10 K, one may expect similar electron-phonon interaction (EPI) strengths in P at higher pressures. Hence, a conventional $`s`$-wave pairing state may also arise in bcc P. We investigate this possibility by using a linear-response full-potential LMTO DFT method Savrasov , which can describe the SC properties for $`sp`$ materials with high accuracy Kong  as well as those of $`d`$-metals under high pressure.OTS+  The calculated FP-LMTO electronic structure of bcc P is practically identical to that of the WIEN-code calculation. The phonon dispersions $`\omega _m`$($`𝐪`$) and density of states $`F`$($`\omega `$) are obtained from this linear-response technique Savrasov  and used to calculate the Eliashberg spectral function $`\alpha ^2`$($`\omega `$)$`F`$($`\omega `$) which defines the EPI strength $`\lambda `$ = $`_0^{\omega _{max}}\omega ^1\alpha ^2(\omega )F(\omega )𝑑\omega `$. The function $`\alpha ^2`$($`\omega `$)$`F`$($`\omega `$), shown in Fig. 2, is dominated by the two optical peaks at 2.1 THz and 8.3 THz.

The SC transition temperature is calculated by means of the Allen-Dynes modified McMillan expression Allen  $`T_c=\frac{<\omega >}{1.2}exp\left[\frac{1.04(1+\lambda )}{\lambda \mu ^{}(1+0.62\lambda )}\right]`$ using the calculated EPI strength and assuming a value of the Coulomb pseudopotential of $`\mu ^{}`$=0.15 which was also used to calculate $`T_c`$ for the sc phase of P. In bcc P we find $`T_c`$=19 K. Regarding the transport properties of bcc P in the normal state, the temperature dependence of the specific dc resistivity shows a crossover from power law to linear dependence at 50 K.

There is considerable current interest in technological spintronics applications, in which the spin of carriers is exploited to provide new functionality for microelectronic devices. Growth of P containing materials by thin film techniques, such as molecular beam epitaxy or pulsed laser deposition, has been developed to fabricate the class of wide gap phosphide ferromagnetic semiconductors.Pearton  Epitaxial thin film structures offer ideal opportunities to stabilize the bcc phase of P at ambient conditions using suitable growth templates such as the V(100), Fe(100) or Cr(100) substrates. Consequently, we now turn to study the electronic and magnetic properties of thin films of P (3-5 layers in thickness) embedded in ferromagnetic (FM) bcc-Fe. During the last decade considerable theoretical and experimental progress has been made towards the understanding of metallic magnetism in superlattices and multilayers. However, to date, no such investigations have been made for Fe/P.

The electronic structure of the Fe5/Pn/Fe4 ($`n`$=3,5) superlattices, with the lattice constant of bulk Fe, is calculated from the WIEN-code. Fig. 3 shows the total and layer-resolved electronic density of states (DOS) for $`n=3`$. Evidently the DOS of phosphorus is fairly insensitive to monolayer (ML) position and p-d hybridization has broadened d-related peaks in the Fe interface DOS. Following on from this Fig. 4 shows the layer-resolved spin magnetic moments and the spin magnetic moment per atom on the Fe interface layer is about 20 $`\%`$ smaller than that of bulk bcc Fe whereas the second Fe layer from the ideally sharp Fe/P interface has an enhanced local spin moment compared to that of bulk Fe. The P atoms away from the interface have no induced magnetic moments. The spin magnetic moment on the P interface atoms are tiny and antiparallel to the Fe magnetization direction.

Thus, the total magnetic moments of the Fe/P/Fe superlattices, which are almost independent of the thickness of P, are slightly reduced from those of a relevant pure Fe system due to the AF Fe-P interface coupling. Obviously, this effect would be important for superlattices with thin Fe slabs. We note that a similar but more pronounced AF coupling takes place at the Fe/V (001) interface.Hjorvarsson ; OstUzd

The proximity effect in FM/SC heterostructures means that the Cooper pair amplitude in an exchange field does not decay exponentially to zero on the FM side but oscillates with decreasing amplitude as a function of the distance from the interface. These oscillations occurring in what is known as the Fulde-Ferrell-Larkin-Ovchinnikov state FFLO  may lead striking changes in the SC transition temperature (as observed in Fe/V and Fe/Nb heterostructures Wong ) as a function of the FM slab thickness $`d_{Fe}`$. We suggest that Fe/P heterostructures may show similar effects.

Another interesting application of the SC state in the stabilized bcc phase of P might be available with V/Fe/P junctions, in which thin FM films are sandwiched between two superconductors with differing SC transition temperatures. Such systems support spontaneous currents parallel to the FM/SC interface while the spin polarization of these currents depends on band filling Krawiec  and, hence, can be readily adjusted.

In summary, our study of P under high pressure based upon DFT and Debye model calculations produces a pressure-temperature phase diagram in good agreement with experiment. Pressure-induced metallization, attributed to the strong P-P interactions, is enhanced in the bcc phase which is stable for pressures in excess of 265 GPa. We have demonstrated that bcc-P might be a $`s`$-wave superconductor below 19 K owing primarily to strong EPI for the phonon bands along . Finally, we predict that the SC properties of bcc-P can be realized in Fe/P heterostructures in which the bcc phase of P should be stable.

The authors acknowledge support from the EPSRC (U.K.). S.Y.S acknowledges the support from the grants NSF DMR 0238188 and NJSGC 02-42.


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# Phonons in supercooled liquids: a possible explanation for the Boson Peak

## Acknowledgements

We thank O. Pilla, G. Ruocco and G. Viliani for helpful discussions. We are grateful to the RTN3 collaboration for CPU time in their cluster. VMM was supported in part by European Commission and OCYT (Spain).


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# The Deepest & Widest VLBI Survey yet: VLBA+GBT 1.4 GHz observations in Bootes.

## 1 Introduction

Very Long Baseline Interferometry (VLBI) observations, and VLBI surveys in particular, have made a significant contribution to our understanding of radio galaxies and AGN quite generally. For example, the discovery of superluminal motion in these systems provided the first clue that orientation and viewing angle was an important parameter in interpreting and eventually unifying different classes of AGN, including radio galaxies and quasars (see Barthel & van Bemmel this volume). More recently, VLBI has provided direct evidence for an evolutionary scenario in which very young compact radio sources are the precursors of the giant extended radio sources associated with radio galaxies.

VLBI centimeter radio source surveys are usually “targeted”, that is to say, that the sources observed are distributed randomly across the sky and they are often pre-selected to be both bright ($`S_T>200`$ mJy) and flat-spectrum ($`\alpha <0.5`$) e.g. F2000 ). Not surprisingly such samples are largely dominated by moderate redshift ($`z12`$), intrinsically luminous AGN. In addition, the limited field-of-view adopted by most observers, ensures that only one source is detected in any given (snapshot) observation. VLBI surveying, is thus a slow business and the biases introduced are substantial.

Over the past few years attempts have been made to survey much fainter sources ($`S_T>10`$ mJy) using phase-reference techniques. Such surveys take advantage of the huge catalogue of sources now available via the FIRST VLA survey. These faint VLBI surveys are still targeted but they are usually localised to one area of sky - a few square degrees that includes a bright reference source surrounded by much fainter targets G1999 ; W2002 . In this sense the surveys are quite efficient (they minimize telescope slewing), and the pre-selection criteria can be relaxed (often targets are only pre-selected on their measured VLA size). The results of these surveys are encouraging but one potential problem is that since the observations are still targeted, the images are not very deep (the total integration time per source is still only $`15`$ minutes). Since the sources are not very bright (a peak flux of a few mJy is typical) the dynamic range ($`S_{peak}/S_{noise}`$) is often $`10`$ or less. For brighter sources ($`S_{peak}>10`$ mJy) the dynamic range is often limited by errors introduced by conventional phase-referencing (switching) techniques. Under these circumstances its usually difficult to classify the sources detected – jets and other features can easily be missed. In addition, it is quite clear that at these mJy flux levels we are still probing, essentially the same radio source population that the brighter surveys target too.

How can we make progress in this area ? The fundamental problem is that the field-of-view of most VLBI images is quite limited, often only a few hundred millarcseconds in extent. In this paper, we present very preliminary results of the first deep, wide-field VLBI surveys that attempt to expand the VLBI field-of-view by many orders of magnitude, so that it is only limited by the response of the primary beam of the individual VLBI antennas. The idea is to demonstrate the feasibility of imaging many dozens of target sources simultaneously (just like short-baseline connected arrays) but with milliarcsecond resolution and full sensitivity.

## 2 Deep, Wide-field, VLBI Imaging

For a short baseline, connected element array, the field-of-view is often set by the primary beam size of the individual telescope elements. For VLBI this is hardly ever the case. In VLBI, a more demanding limitation is set by the spectral resolution and time sampling that are employed during data correlation. The resolution and sampling must be fine enough to circumvent both bandwidth smearing and time averaging effects, at later stages of the processing (imaging) chain. In addition, since preserving the field-of-view scales (computationally) with baseline length squared, the generation of wide-field VLBI images is often limited by the off-line computing resources available to the astronomer. This latter restriction, has introduced another (psychological) barrier which is simply that most VLBI practitioners are inclined to (over) average their data (both in the time and frequency domains), in order to make even standard continuum VLBI data sets more manageable. Data averaging collapses both the field of view and thus the total information content, and leaves us with the “postage stamp” VLBI images that we are all so familiar with…

Recent attempts have been made to maintain the natural field-of-view provided by VLBI correlators in order to image out much wider areas of sky. Images a few arcminutes in extent can now be generated, and since the full sensitivity of the array is brought to bear over a relatively large field-of-view, several sources can be detected simultaneously. Figure 1 shows the first, deep field VLBI observation of (what is essentially) a blank (radio) field - the Hubble Deep Field-NorthMAG2001 . In this paper, we report on a new attempts to make deeper VLBI images, over a much wider area of sky.

## 3 Deep, wide-field VLBA+GBT 1.4 GHz observations in Bootes (NOAO-N)

The rms noise levels achieved by the EVN HDF-N observations were limited by phase errors introduced via conventional, external phase-referencing techniques. Some recent VLBA+GBT deep field observations illustrate the gains to be made in employing “in-beam” phase referencing. Figure 2 shows the deepest VLBI images made to date (Garrett, Wrobel & Morganti in prep). The images (with an rms noise of 9 microJy/beam in the centre of the field) were made from a 1.4 GHz VLBA+GBT observing run ($`3\times 8`$ hours, employing a sustained recording data rate of 256 Mbps). In-beam phase-referencing was used to provide essentially perfect phase corrections for this data set, and eight sources are simultaneously detected ($`>7\sigma `$) within and outside the half-power point of the GBT primary beam. The response of the “in-beam” calibrator was subtracted from the full data set. Of the eight sources detected, two sub-mJy sources are located within the primary beam of the GBT, in addition to the in-beam phase reference calibrator (a compact 20 mJy source W2002 ). The images of sources far from the field centre are tapered – the temporal and spectral resolution of the data is only adequate for sources that lie within the inner 2 arcmins of the primary beam of the GBT.

The total (target) data set size is 60 Gbytes (0.5 secs integration, $`1024\times 62.5`$ kHz channels). Images were made with the AIPS task IMAGR \- dirty maps/beams of each sub-band (IF) for each of the three epochs were generated blindly, and then simply co-added together. Many “small” patches ($`6^{\prime \prime }\times 6^{\prime \prime }`$) of the field were imaged, based on the positions of a deep, complimentary WSRT 1.4 GHz survey RMMAG02 . The latter survey uses the upgraded WSRT system and reaches an r.m.s. noise level of $`13`$ $`\mu `$Jy/beam in a 12 hour observing run. The computational task of generating a map of each patch of sky is considerable – about 8 hours was required to produce each dirty image (a dual processor, 2 GHz, Linux box was employed). The analysis of these data is on-going. For sources that were bright enough, CLEAN maps were produced by simply subtracting the dirty beam from the dirty image (AIPS task APCLN). More complicated tasks (e.g. IMAGR) involving a visibility based CLEAN are currently prohibitively expensive in terms of CPU requirements.

## 4 The Nature of the high-z, obscured sub-mm/radio source population and Future technical advances in VLBI

At full resolution and maximum sensitivity, our 1.4 GHz VLBA+GBT observations, can detect radio sources with a brightness temperature in excess of $`5\times 10^5`$K. The sources we detect must therefore be powered by AGN activity, rather than extended star formation processes Cond92 . For example, we do not detect compact emission from a nearby spiral galaxy (NGC 5646, $`z0.03`$), although it is one of the brightest ($`S_T3`$ mJy) sources in the GBT primary beam (see bottom left hand corner of Figure 2). The fact that the WSRT radio emission follows the optical isophotes, and that this source obeys the FIR/radio correlation, strongly suggests the radio emission arises mainly from star formation. All VLBI detections presented in Figure 2, represent direct evidence for AGN activity.

The long term motivation for these deep VLBI surveys is to determine a lower limit to the contribution AGN make to the faint radio source population in general, and the optically faint (obscured) radio and sub-mm (SCUBA) source population in particular. In order to make any impact in this area, it is essential that many sources are surveyed over large areas of sky, to ($`1\sigma `$) depths of a few microJy. In principle, global VLBI arrays, employing disk-based recordingMAG2003  can reach these kind of sensitivity levels. A programme to harness the full capacity of the EVN correlator at JIVE (PCInt) will lead this year, to a remarkable expansion in the field-of-view accessible to VLBI observers. Output data rates of up to 160 MBytes/sec, will permit milliarcsecond imaging of huge swathes of sky, limited only by the primary beam of individual VLBI telescope elements. Since it will be possible to simultaneously sample the summed response of all compact radio sources within (and indeed beyond) the half-power point of the VLBI telescope primary beam, simple self-calibration of the target field will always be possible! Access to GRID like computing resources may be the best way to analyse the huge data sets generated. PCInt will permit dozens of sources to be detected simultaneously, and imaged at milliarcsecond resolution with full sensitivity. In this way, huge, unbiased VLBI surveys will be conducted, the bulk of the targets being faint sources with flux densities of only a few tens of microJy. Some of these will include the distant, high-z population of dust obscured systems.


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# Efficient classical simulation of slightly entangled quantum computations

## Abstract

We present a scheme to efficiently simulate, with a classical computer, the dynamics of multipartite quantum systems on which the amount of entanglement (or of correlations in the case of mixed-state dynamics) is conveniently restricted. The evolution of a pure state of $`n`$ qubits can be simulated by using computational resources that grow linearly in $`n`$ and exponentially in the entanglement. We show that a pure-state quantum computation can only yield an exponential speed-up with respect to classical computations if the entanglement increases with the size $`n`$ of the computation, and gives a lower bound on the required growth.

In quantum computation, the evolution of a multipartite quantum system is used to efficiently perform computational tasks that are believed to be intractable with a classical computer. For instance, provided a series of severe technological difficulties are overcome, Shor’s quantum algorithm Shor  can be used to decompose a large number into its prime factors efficiently —that is, exponentially faster than with any known classical algorithm.

While it is not yet clear what physical resources are responsible for such suspected quantum computational speed-ups, a central observation, as discussed by Feynman Feynman , is that simulating quantum systems by classical means appears to be hard. Suppose we want to simulate the joint evolution of $`n`$ interacting spin systems, each one described by a two-dimensional Hilbert space $`_2`$. Expressing the most general pure state $`|\mathrm{\Psi }_{2}^{}{}_{}{}^{n}`$ of the $`n`$ spins already requires specifying about $`2^n`$ complex numbers $`c_{i_1\mathrm{}i_n}`$,

$`|\mathrm{\Psi }={\displaystyle \underset{i_1=0}{\overset{1}{}}}\mathrm{}{\displaystyle \underset{i_n=0}{\overset{1}{}}}c_{i_1\mathrm{}i_n}|i_1\mathrm{}|i_n,`$ (1)
where $`\{|0,|1_2\}`$ denotes a single-spin orthonormal basis; and computing its evolution in time is not any simpler. This exponential overhead of classical computational resources –as compared to the quantum resources needed to directly implement the physical evolution by using $`n`$ spin systems– strongly suggests that quantum systems are indeed computationally more powerful than classical ones.

On the other hand, some specific quantum evolutions can be efficiently simulated by a classical computer – and therefore cannot yield an exponential computational speed-up. Examples include a system of fermions with only quadratic interactions fermions , or a set of two-level systems or qubits initially prepared in a computational-basis state and acted upon by gates from the Clifford group Clifford . Recently, Jozsa and Linden JoLin  have also shown how to efficiently simulate any quantum evolution of an $`n`$-qubit system when its state factors, at all times, into a product of states each one involving, at most, a constant (i.e. independent of $`n`$) number of qubits.

Here we show how to efficiently simulate, with a classical computer, pure-state quantum dynamics of $`n`$ entangled qubits, whenever only a restricted amount of entanglement is present in the system. It follows that entanglement is a necessary resource in (pure-state) quantum computational speed-ups. More generally, we establish an upper bound, in terms of the amount of entanglement, for the maximal speed-up a quantum computation can achieve. An analogous upper bound, but in terms of correlations (either classical or quantum), also applies to quantum computations with mixed states.

For simplicity sake the analysis is focused on a computation in the quantum circuit model. Thus we consider a discretized evolution of the $`n`$ qubits, initially in state $`|0^n`$, according to a sequence of poly($`n`$) (i.e., a number polynomial in $`n`$) single-qubit and two-qubit gates. We recall, however, that any evolution of $`n`$ qubits according to single-qubit and two-qubit Hamiltonians can be efficiently approximated, with arbitrary accuracy, by the above circuit model, so that the present results also apply to this more general setting generalization .

Consider, as in Eq. (1), a pure state $`|\mathrm{\Psi }_{2}^{}{}_{}{}^{n}`$ of an $`n`$-qubit system. Let $`A`$ denote a subset of the $`n`$ qubits and $`B`$ the rest of them. The Schmidt decomposition SD of $`|\mathrm{\Psi }`$ with respect to the partition $`A`$:$`B`$ reads

$`|\mathrm{\Psi }={\displaystyle \underset{\alpha =1}{\overset{\chi _A}{}}}\lambda _\alpha |\mathrm{\Phi }_\alpha ^{[A]}|\mathrm{\Phi }_\alpha ^{[B]},`$ (2)
where the vector $`|\mathrm{\Phi }_\alpha ^{[A]}`$ ($`|\mathrm{\Phi }_\alpha ^{[B]}`$) is an eigenvector with eigenvalue $`|\lambda _\alpha |^2>0`$ of the reduced density matrix $`\rho ^{[A]}`$ ($`\rho ^{[B]}`$), whereas the coefficient $`\lambda _\alpha `$ follows from the relation $`\mathrm{\Phi }_\alpha ^{[A]}|\mathrm{\Psi }=\lambda _\alpha |\mathrm{\Phi }_\alpha ^{[B]}`$. The Schmidt rank $`\chi _A`$ is a natural measure of the entanglement between the qubits in $`A`$ and those in $`B`$ rankmeasure . Accordingly, we quantify the entanglement of state $`|\mathrm{\Psi }`$ by $`\chi `$,

$`\chi \underset{A}{\mathrm{max}}\chi _A,`$ (3)
that is, by the maximal Schmidt rank over all possible bipartite splittings $`A`$:$`B`$ of the $`n`$ qubits. We shall say that $`|\mathrm{\Psi }`$ is only slightly entangled if $`\chi `$ is “small”. In particular, here we are interested in sequences of states $`\{|\mathrm{\Psi }_n\}`$ of an increasing number $`n`$ of qubits (corresponding, say, to quantum computations with increasingly large inputs). In such a context we consider $`\chi `$ to be “small” if it grows at most polynomially with $`n`$, $`\chi _n=`$ poly($`n`$) maxim .

Definition.– A pure-state quantum evolution is slightly entangled if, at all times $`t`$, the state $`|\mathrm{\Psi }(t)`$ of the system is slightly entangled —that is, if $`\chi (t)`$ is small. A sequence of evolutions with an increasingly large number $`n`$ of qubits is slightly entangled if $`\chi _n(t)`$ is upper bounded by poly$`(n)`$.

The key ingredient of our simulation protocol is a local decomposition of the state $`|\mathrm{\Psi }H_{2}^{}{}_{}{}^{n}`$ in terms of $`n`$ tensors $`\{\mathrm{\Gamma }^{[l]}\}_{l=1}^n`$ and $`n1`$ vectors $`\{\lambda ^{[l]}\}_{l=1}^{n1}`$, denoted

$`|\mathrm{\Psi }\mathrm{\Gamma }^{[1]}\lambda ^{[1]}\mathrm{\Gamma }^{[2]}\lambda ^{[2]}\mathrm{}\mathrm{\Gamma }^{[l]}\mathrm{}\lambda ^{[n1]}\mathrm{\Gamma }^{[n]}.`$ (4)
Here, tensor $`\mathrm{\Gamma }^{[l]}`$ is assigned to qubit $`l`$ and has (at most) three indices, $`\mathrm{\Gamma }_{\alpha \alpha ^{}}^{[l]i}`$, where $`\alpha ,\alpha ^{}=1,\mathrm{},\chi `$ and $`i=0,1`$, whereas $`\lambda ^{[l]}`$ is a vector whose components $`\lambda _\alpha ^{}^{[l]}`$ store the Schmidt coefficients of the splitting $`[1\mathrm{}l]`$:$`[(l+1)\mathrm{}n]`$. More explicitly, we have product

$`c_{i_1i_2\mathrm{}i_n}={\displaystyle \underset{\alpha _1,\mathrm{},\alpha _{n1}}{}}\mathrm{\Gamma }_{\alpha _1}^{[1]i_1}\lambda _{\alpha _1}^{[l]}\mathrm{\Gamma }_{\alpha _1\alpha _2}^{[2]i_2}\lambda _{\alpha _2}^{[2]}\mathrm{}\mathrm{\Gamma }_{\alpha _{n1}}^{[n]i_n}.`$ (5)
so that the $`2^n`$ coefficients $`c_{i_1\mathrm{}i_n}`$ are expressed in terms of about $`(2\chi ^2+\chi )n`$ parameters, a number that grows only linearly in $`n`$ for a fixed value of $`\chi `$. This decomposition is local in that, as we shall see, when a two-qubit gate is applied to qubits $`l`$ and $`l+1`$, only $`\mathrm{\Gamma }^{[l]}`$, $`\lambda ^{[l]}`$ and $`\mathrm{\Gamma }^{[l+1]}`$ need be updated.

Decomposition (4) (but not $`\chi `$) depends on the particular way qubits have been ordered from $`1`$ to $`n`$, and essentially consists of a concatenation of $`n1`$ SDs. We first compute the SD of $`|\mathrm{\Psi }`$ according to the bipartite splitting of the systems into qubit 1 and the $`n1`$ remaining qubits \[from now on we omit the tensor product symbol\],

$`|\mathrm{\Psi }`$ $`=`$ $`{\displaystyle \underset{\alpha _1}{}}\lambda _{\alpha _1}^{[1]}|\mathrm{\Phi }_{\alpha _1}^{[1]}|\mathrm{\Phi }_{\alpha _1}^{[2\mathrm{}n]}`$ (6)
$`=`$ $`{\displaystyle \underset{i_1,\alpha _1}{}}\mathrm{\Gamma }_{\alpha _1}^{[1]i_1}\lambda _{\alpha _1}^{[1]}|i_1|\mathrm{\Phi }_{\alpha _1}^{[2\mathrm{}n]},`$ (7)
where in the last line we have expanded each Schmidt vector $`|\mathrm{\Phi }_{\alpha _1}^{[1]}=_{i_1}\mathrm{\Gamma }_{\alpha _1}^{[1]i_1}|i_1`$ in terms of the basis vectors $`\{|0,|1\}`$ for qubit 1. We then proceed according to the following three steps: ($`i`$) first we expand each Schmidt vector $`|\mathrm{\Phi }_\alpha ^{[2\mathrm{}n]}`$ in a local basis for qubit 2,

$`|\mathrm{\Phi }_{\alpha _1}^{[2\mathrm{}n]}={\displaystyle \underset{i_2}{}}|i_2|\tau _{\alpha _1i_2}^{[3\mathrm{}n]};`$ (8)
($`ii`$) then we write each (possibly unnormalized) vector $`|\tau _{\alpha _1i_2}^{[3\mathrm{}n]}`$ in terms of the at most $`\chi `$ Schmidt vectors $`\{|\mathrm{\Phi }_{\alpha _2}^{[3\mathrm{}n]}\}_{\alpha _2=1}^\chi `$ (i.e., the eigenvectors of $`\rho ^{[3\mathrm{}n]}`$) and the corresponding Schmidt coefficients $`\lambda _{\alpha _2}^{[2]}`$,

$`|\tau _{\alpha _1i_2}^{[3\mathrm{}n]}={\displaystyle \underset{\alpha _2}{}}\mathrm{\Gamma }_{\alpha _1\alpha _2}^{[2]i_2}\lambda _{\alpha _2}^{[2]}|\mathrm{\Phi }_{\alpha _2}^{[3\mathrm{}n]};`$ (9)
($`iii`$) finally we substitute Eq. (9) in Eq. (8) and the latter in Eq. (7) to obtain

$`|\mathrm{\Psi }={\displaystyle \underset{i_1,\alpha _1,i_2,\alpha _2}{}}\mathrm{\Gamma }_{\alpha _1}^{[1]i_1}\lambda _{\alpha _1}^{[1]}\mathrm{\Gamma }_{\alpha _1\alpha _2}^{[2]i_2}\lambda _{\alpha _2}^{[2]}|i_1i_2|\mathrm{\Phi }_{\alpha _1}^{[3\mathrm{}n]}.`$ (10)
Iterating steps ($`i`$)-($`iii`$) for the Schmidt vectors $`|\mathrm{\Phi }_{\alpha _2}^{[3\mathrm{}n]}`$, $`|\mathrm{\Phi }_{\alpha _3}^{[4\mathrm{}n]}`$, $`\mathrm{}`$, $`|\mathrm{\Phi }_{\alpha _{n1}}^{[n]}`$, one can express state $`|\mathrm{\Psi }`$ in terms of tensors $`\mathrm{\Gamma }^{[l]}`$ and $`\lambda ^{[l]}`$, as in Eq. (4).

A useful feature of description (4) is that it readily gives the SD of $`|\mathrm{\Psi }`$ according to the bipartite splitting $`[1\mathrm{}l]:[(l+1)\mathrm{}n]`$,

$`|\mathrm{\Psi }={\displaystyle \underset{\alpha _l}{}}\lambda _{\alpha _l}^{[l]}|\mathrm{\Phi }_{\alpha _l}^{[1\mathrm{}l]}|\mathrm{\Phi }_{\alpha _l}^{[(l+1)\mathrm{}n]}.`$ (11)
Indeed, it can be checked by induction over $`l`$ that

$`|\mathrm{\Phi }_{\alpha _l}^{[1\mathrm{}l]}\mathrm{\Gamma }^{[1]}\lambda ^{[1]}\mathrm{}\lambda ^{[l1]}\mathrm{\Gamma }_{\alpha _l}^{[l]},`$ (12)
meaning that

$`|\mathrm{\Phi }_{\alpha _l}^{[1\mathrm{}l]}={\displaystyle \underset{\alpha _1,\mathrm{},\alpha _{l1}}{}}\mathrm{\Gamma }_{\alpha _1}^{[1]i_1}\lambda _{\alpha _1}^{[1]}\mathrm{}\mathrm{\Gamma }_{\alpha _{l1}\alpha _l}^{[l]i_l}|i_1\mathrm{}i_l;`$ (13)
whereas by construction we already had that

$`|\mathrm{\Phi }_{\alpha _l}^{[(l+1)\mathrm{}n]}\mathrm{\Gamma }_{\alpha _l}^{[l+1]}\lambda ^{[l+1]}\mathrm{}\lambda ^{[n1]}\mathrm{\Gamma }^{[n]},`$ (14)
which stands for

$`|\mathrm{\Phi }_{\alpha _l}^{[(l+1)\mathrm{}n]}={\displaystyle \underset{\alpha _{l+1},\mathrm{},\alpha _n}{}}\mathrm{\Gamma }_{\alpha _l\alpha _{l+1}}^{[l+1]i_{l+1}}\mathrm{}\lambda _{\alpha _{n1}}^{[n1]}\mathrm{\Gamma }_{\alpha _{n1}}^{[n]i_n}|i_{l+1}\mathrm{}i_n.`$ (15)
The following lemmas explain how to update the description of state $`|\mathrm{\Psi }`$ when a single-qubit gate or a two-qubit gate (acting on consecutive qubits) is applied to the system. Remarkably, the computational cost of the updating is independent of the number $`n`$ of qubits, and only grows in $`\chi `$ as a polynomial of low degree.

Lemma 1.– Updating the description (4) of state $`|\mathrm{\Psi }`$ after a unitary operation $`U`$ acts on qubit $`l`$ does only involve transforming $`\mathrm{\Gamma }^{[l]}`$. The incurred computational cost is of $`𝒪(\chi ^2)`$ basic operations.

Proof.– In the SD according to the splitting $`[1\mathrm{}(l1)]:[l\mathrm{}n]`$, a unitary operation $`U`$ on qubit $`l`$ does not modify the Schmidt vectors for part $`[1\mathrm{}(l1)]`$ and therefore $`\mathrm{\Gamma }^{[j]}`$ and $`\lambda ^{[j]}`$ $`(1jl1)`$ remain the same. Similarly, by considering the SD for the splitting $`[1\mathrm{}l]:[(l+1)\mathrm{}n]`$, we conclude that also $`\mathrm{\Gamma }^{[j]}`$ and $`\lambda ^{[j1]}`$ $`(l+1jn)`$ remain unaffected. Instead, $`\mathrm{\Gamma }^{[l]}`$ changes according to

$`\mathrm{\Gamma }_{}^{}{}_{\alpha \beta }{}^{[l]i}={\displaystyle \underset{j=0,1}{}}U_j^i\mathrm{\Gamma }_{\alpha \beta }^{[l]j}\alpha ,\beta =1,\mathrm{},\chi .`$ (16)
Lemma 2.– Updating the description (4) of state $`|\mathrm{\Psi }`$ after a unitary operation $`V`$ acts on qubits $`l`$ and $`l+1`$ does only involve transforming $`\mathrm{\Gamma }^{[l]}`$, $`\lambda ^{[l]}`$ and $`\mathrm{\Gamma }^{[l+1]}`$. This can be achieved with $`𝒪(\chi ^3)`$ basic operations.

Proof.– In order to ease the notation we regard $`|\mathrm{\Psi }`$ as belonging to only $`4`$ subsystems,

$`=𝒥_C_D𝒦.`$ (17)
Here, $`𝒥`$ is spanned by the $`\chi `$ eigenvectors of the reduced density matrix

$`\rho ^{[1\mathrm{}(l1)]}={\displaystyle \underset{\alpha }{}}|\alpha \alpha |,|\alpha \lambda _\alpha ^{[l1]}|\mathrm{\Phi }_\alpha ^{[1\mathrm{}(l1)]};`$ (18)
and, similarly, $`𝒦`$ is spanned by the $`\chi `$ eigenvectors of the reduced density matrix

$`\rho ^{[(l+2)\mathrm{}n]}={\displaystyle \underset{\gamma }{}}|\gamma \gamma |,|\gamma \lambda _\gamma ^{[l+1]}|\mathrm{\Phi }_\gamma ^{[(l+2)\mathrm{}n]};`$ (19)
whereas $`_C`$ and $`_D`$ correspond, respectively, to qubits $`l`$ and $`l+1`$. In this notation we have

$`|\mathrm{\Psi }={\displaystyle \underset{\alpha ,\beta ,\gamma =1}{\overset{\chi }{}}}{\displaystyle \underset{i,j=0}{\overset{1}{}}}\mathrm{\Gamma }_{\alpha \beta }^{[C]i}\lambda _\beta \mathrm{\Gamma }_{\beta \gamma }^{[D]j}|\alpha ij\gamma ,`$ (20)
and, reasoning as in the proof of lemma 1, when applying unitary $`V`$ to qubits $`C`$ and $`D`$ we need only update $`\mathrm{\Gamma }^{[C]},\lambda ,\mathrm{\Gamma }^{[D]}`$. We can expand $`|\mathrm{\Psi }^{}V|\mathrm{\Psi }`$ as

$`|\mathrm{\Psi }^{}={\displaystyle \underset{\alpha ,\gamma =1}{\overset{\chi }{}}}{\displaystyle \underset{i,j=0}{\overset{1}{}}}\mathrm{\Theta }_{\alpha \gamma }^{ij}|\alpha ij\gamma ,`$ (21)
where

$`\mathrm{\Theta }_{\alpha \gamma }^{ij}={\displaystyle \underset{\beta }{}}{\displaystyle \underset{kl}{}}V_{kl}^{ij}\mathrm{\Gamma }_{\alpha \beta }^{[C]k}\lambda _\beta \mathrm{\Gamma }_{\beta \gamma }^{[D]l}.`$ (22)
By diagonalizing $`\rho ^{[D𝒦]}`$,

$`\rho ^{[D𝒦]}`$ $`=`$ $`\mathrm{tr}_{𝒥C}|\mathrm{\Psi }^{}\mathrm{\Psi }^{}|`$
$`=`$ $`{\displaystyle \underset{j,j^{},\gamma ,\gamma ^{}}{}}\left({\displaystyle \underset{\alpha ,i}{}}\alpha |\alpha \mathrm{\Theta }_{\alpha \gamma }^{ij}(\mathrm{\Theta }_{\alpha \gamma ^{}}^{ij^{}})^{}\right)|j\gamma j^{}\gamma ^{}|,`$
we obtain its eigenvectors $`\{|\mathrm{\Phi }_\beta ^{[D𝒦]}\}`$, which we can expand in terms of $`\{|j\gamma \}`$ to obtain $`\mathrm{\Gamma }^{[D]}`$,

$`|\mathrm{\Phi }_\beta ^{[D𝒦]}={\displaystyle \underset{j,\gamma }{}}\mathrm{\Gamma }_{\beta \gamma }^{[D]j}|j\gamma .`$ (24)
The eigenvectors of $`\rho ^{[𝒥C]}`$ and $`\lambda ^{}`$ follow then from

$`\lambda _\beta ^{}|\mathrm{\Phi }_\beta ^{[𝒥C]}`$ $`=`$ $`\mathrm{\Phi }_\beta ^{[D𝒦]}|\mathrm{\Psi }^{}`$ (25)
$`=`$ $`{\displaystyle \underset{i,j,\alpha ,\gamma }{}}(\mathrm{\Gamma }_{\beta \gamma }^{[D]j})^{}\mathrm{\Theta }_{\alpha \gamma }^{ij}\gamma |\gamma |\alpha i,`$ (26)
and by expanding each $`|\mathrm{\Phi }_\beta ^{[𝒥C]}`$,

$`|\mathrm{\Phi }_\beta ^{[𝒥C]}={\displaystyle \underset{i\alpha }{}}\mathrm{\Gamma }_{}^{}{}_{\alpha \beta }{}^{[C]i}|\alpha i,`$ (27)
we also obtain $`\mathrm{\Gamma }_{}^{}{}_{}{}^{[C]}`$. All the above manipulations can be performed by storing $`𝒪(\chi ^2)`$ coefficients and require $`𝒪(\chi ^3)`$ basic operations.

We now state our main results. We consider a pure-state quantum computation using $`n`$ qubits, and consisting of poly$`(n)`$ one- and two-qubit gates and a final local measurement. The simulation protocol works as follows. We use tensors $`\mathrm{\Gamma }^{[l]}`$ and $`\lambda ^{[l]}`$ to store the initial state $`|0^n`$ and update its description as the gates are applied fractional . Recall that in description (4) each qubit has been associated a position from $`1`$ to $`n`$. In order to update $`|\mathrm{\Psi }`$ according to a two-qubit gate between non-consecutive qubits $`C`$ and $`D`$, we will first simulate $`𝒪(n)`$ swap gates between adjacent qubits to bring $`C`$ and $`D`$ together. Computing the expectation value for any product operator (e.g. a projection corresponding to a local measurement) from $`\{\mathrm{\Gamma }^{[l]},\lambda ^{[l]}\}`$ is straightforward and can also be done with $`n`$ poly($`\chi `$) operations.

Theorem 1.— If through a pure-state quantum computation $`\chi _n`$ is upper bounded by poly($`n`$), then the computation can be classically simulated with poly$`(n)`$ memory space and computational time.

Theorem 2.— If $`\chi _n`$ grows subexponentially in $`n`$, then the quantum computation can be classically simulated with subexp$`(n)`$ memory space and computational time.

Thus, theorem 1 provides us with a sufficient condition for the efficient classical simulation of a quantum computation, which by extension also applies to generic pure-state, multi-particle unitary dynamics generated by local interactions generalization . In turn theorem 2 provides us with a more general condition under which a quantum computation cannot yield an exponential speed-up with respect to classical computations. Both theorems follow straightforwardly from the previous lemmas and considerations.

The above results establish a clear connection between the amount of entanglement in a multipartite system and the computational cost of simulating the system with a classical computer. This suggests a new approach to the study of multipartite entanglement, based on the complexity of describing and simulating quantum systems. We propose to quantify the entanglement of a pure state $`|\mathrm{\Psi }`$ through measures that indicate how difficult it is to express $`|\mathrm{\Psi }`$ in terms of local states or, relatedly, to account for a local change in the system. An example of such entanglement measures is the function

$`E_\chi \mathrm{log}_2\chi ,`$ (28)
which, apart from serving the purposes, has a series of other appealing properties: ($`i`$) $`E\chi `$ only vanishes for product (i.e., unentangled) vectors; ($`ii`$) $`E\chi `$ is additive under tensor products, $`E_\chi (\mathrm{\Psi }\mathrm{\Psi }^{})=E_\chi (\mathrm{\Psi })+E_\chi (\mathrm{\Psi }^{})`$; ($`iii`$) $`E\chi `$ monotonically decreases under (both deterministic and stochastic) LOCC manipulations of the system. We also note that $`E\chi (\mathrm{\Psi })`$ is not a continuous function of $`|\mathrm{\Psi }`$ with respect any reasonable distance discontinuous .

We can rephrase the results of this paper in terms of $`E\chi `$. Notice that the maximum value of $`E_\chi `$ in a system of $`n`$ particles is linear in $`n`$. Theorem 1 states that an efficient simulation of quantum dynamics is possible whenever $`E_\chi `$ grows at most logarithmically in $`n`$. More generally, we have shown how a state $`|\mathrm{\Psi }`$ can be given a description in terms of local states by using a number of parameters that grows linearly in the number of systems and exponentially in the amount of entanglement $`E\chi `$,

$`\begin{array}{cc}\text{local description }& \\ \text{of an }n\text{-qubit state}& \end{array}\begin{array}{cc}n\mathrm{exp}(E\chi )& \\ \text{ parameters.}& \end{array}`$ (33)
This expression implies an upper bound, in terms of the entanglement, for the computational speed-up a quantum evolution can achieve with respect to classical computations.

So far we have only considered pure-state dynamics. But if the $`n`$ qubits are in a mixed state $`\rho (_{2}^{}{}_{}{}^{n})`$, we can regard density matrices as vectors in the space of linear operators. By using product expansions and the Schmidt decomposition in this space, one can readily re-derive the above results, but with the former role of entanglement played now by both quantum and classical correlations. Thus, an efficient simulation is possible if the total amount of correlations (as measured by the analog of $`\chi `$) is sufficiently restricted. In particular, this results do not rule out the possibility of obtaining a computational speed-up through a quantum computation with very noisy mixed states knill .

Finally, \[a simple modification of\] the simulation protocol discussed in this paper may find practical applications as a tool to study quantum systems prep . The results of trans  suggest that, at zero temperature, non-critical spin-chains typically meet sufficient conditions for an efficient classical simulation. Perhaps, then, understanding the structure of multipartite entanglement is the key to achieve efficient simulation of certain multipartite quantum phenomena.

The author thanks Dave Bacon, Ignacio Cirac, Ann Harvey and Richard Jozsa and Debbie Leung for valuable advice. Support from the US National Science Foundation under Grant No. EIA-0086038 is acknowledged.


text:
# Chiral extrapolations of nucleon properties from Lattice QCDTalk presented by W. Weise at PANIC 02, Osaka. Work supported in part by BMBF and DFG. Preprint No. TUM-T39-02-23.

The chiral symmetry of QCD is spontaneously broken at low energies, leading to the appearance of Goldstone Bosons. For 2-flavor QCD we identify the resulting three Goldstone Bosons with the physical pion states, the lowest lying modes in the hadron spectrum. In addition to being spontaneously broken, chiral symmetry is broken explicitly by the non-zero quark mass $`\widehat{m}`$ in the QCD Lagrangian. This explicit breaking is responsible for the non-zero pion mass. In the large-condensate scenario with parameter $`B_0`$ one obtains

$`m_\pi ^2=2\widehat{m}B_0\{1+𝒪(\widehat{m}B_0)\}`$ (1)
for this connection (now well established for two-flavor QCD). At low energies QCD is represented by a chiral effective field theory ($`\chi `$EFT) with the dynamics governed by the Goldstone Bosons, coupling to matter fields and external sources. The important aspect for this work is the fact that this $`\chi `$EFT incorporates *both* the information on the spontaneous *and* on the explicit breaking of chiral symmetry.

We report on recent work utilizing $`\chi `$EFT to study the quark mass (pion mass) dependence of the magnetic moments and the axial-vector coupling constant of the nucleon. The aim is to explore the feasibility of chiral effective field theory methods for extrapolations of lattice QCD results, so far determined at relatively large quark masses corresponding to pion masses $`m_\pi 0.6`$ GeV, down to physical values of $`m_\pi `$. We compare two versions of $`\chi `$EFT: heavy-baryon chiral perturbation theory in its truncated form restricted to pion and nucleon degrees of freedom only, and an alternative approach which incorporates the $`\mathrm{\Delta }`$(1232), with the $`\mathrm{\Delta }`$-$`N`$ mass difference (denoted by $`\mathrm{\Delta }`$) treated as a small scale. It turns out that in order to approach the physical values of magnetic moments and $`g_A`$, the explicit $`\mathrm{\Delta }`$ degree of freedom is crucial.

Our approach includes the leading order $`N\mathrm{\Delta }`$ transition Lagrangian

$`_{N\mathrm{\Delta }}^{(1)}`$ $`=`$ $`\overline{T}_i^\mu \left[c_Aw_\mu ^i+c_Vif_{\mu \nu }^{+}{}_{}{}^{i}S^\nu \right]N_v+h.c.`$ (2)
in consistent power counting schemes described as in ref.. Here $`c_V`$ and $`c_A`$ are the vector and axial-vector coupling strengths for the $`N\mathrm{\Delta }`$ transition (see ref. for further details).

For the calculation of the isovector magnetic moment of the nucleon to one-loop order, the relevant set of diagrams is shown in Fig.1, with the electromagnetic field treated as an external vector source.

In the corresponding calculation of $`g_A`$, the external field is replaced by an axial-vector source. Diagrams (d), (f), (g) and (h) of Fig.1 do not exist in this case; instead there is one extra graph involving an axial $`\pi \pi NN`$ four-point vertex with a pion loop.
Consider first the anomalous isovector magnetic moment, $`\kappa _V=\mu _p\mu _n1`$. The one-loop calculation illustrated in Fig.1 leads to a closed expression of the form

$`\kappa _V=\kappa _V^0{\displaystyle \frac{g_A^2M}{4\pi f_\pi ^2}}m_\pi +F(m_\pi ,\mathrm{\Delta }),`$ (3)
where $`\kappa _V^0`$ is the “bare” moment taken in the chiral limit, $`m_\pi 0`$, with the pion cloud dressing turned off. The explicit expression for the function $`F`$ is given in ref.. It includes powers and logarithms of the dimensionless variable $`m_\pi /\mathrm{\Delta }`$, with non-analytic quark mass dependence.
The small isoscalar anomalous magnetic moment taken to the same leading-one-loop order is analytic in the quark mass: $`\kappa _S=\kappa _S^0constm_\pi ^2`$, where the constant parametrizes short-distance physics.

Combining isovector and isoscalar results one obtains the quark (pion) mass dependence of the proton and neutron magnetic moments  as shown by the full lines in Fig.2. Three parameters ($`\kappa _V^0`$, the leading $`N`$$`\mathrm{\Delta }`$ vector coupling $`c_V`$ and a counterterm representing short-distance dynamics) have been fixed to reproduce quenched lattice results reported in ref.. Although these lattice data correspond to pion masses larger than $`0.6`$ GeV, one achieves an extrapolation to the physical region which comes remarkably close to the empirical magnetic moments - a non-trivial result. Within the error band given, this result turns out also to be surprisingly close to the Padé fit extrapolation of ref..

Next, we turn to the axial-vector coupling constant $`g_A`$. The complete one-loop expression incorporating nucleon and $`\mathrm{\Delta }`$(1232) has the form

$`g_A=g_A^0{\displaystyle \frac{g_{A}^{0}{}_{}{}^{3}}{(4\pi f_\pi )^2}}m_\pi ^2+G(m_\pi ,\mathrm{\Delta }),`$ (4)
where $`g_A^0`$ is the axial-vector coupling constant in the chiral limit. The function $`G(m_\pi ,\mathrm{\Delta })`$, specified in ref., is non-analytic in the quark mass and includes logarithms in $`m_\pi /\mathrm{\Delta }`$.
Results for the evolution of $`g_A`$ with $`m_\pi ^2`$ (or the quark mass) are shown in Fig.3. A counterterm entering in $`G`$ can be constrained by the chiral perturbation theory analysis of $`\pi N\pi \pi N`$ data . Determining $`g_A^0`$ and the corresponding axial-$`\mathrm{\Delta }`$-$`\mathrm{\Delta }`$ coupling from the (quenched) lattice data of the QCDSF-UKQCD collaboration , the extrapolation down to the physical region works astonishingly well. The contributions involving the $`\mathrm{\Delta }`$(1232), contained in the function $`G`$, are crucial in achieving this result. Truncated chiral perturbation theory, with $`\pi `$ and $`N`$ degrees of freedom only, fails very badly at this point.

The importance of the explicit $`\mathrm{\Delta }`$(1232) degrees of freedom in the discussion of $`g_A`$ does not come as a surprise. Recall the Adler-Weisberger sum rule ,

$`g_A^2`$ $`=`$ $`1+{\displaystyle \frac{2f_\pi ^2}{\pi }}{\displaystyle _{m_\pi }^{\mathrm{}}}{\displaystyle \frac{d\omega }{\sqrt{\omega ^2m_\pi ^2}}}[\sigma _{\pi ^+p}(\omega )\sigma _{\pi ^{}p}(\omega )]+𝒪\left({\displaystyle \frac{m_\pi ^2}{M_N^2}}\right).`$ (5)
It relates the surplus of $`g_A`$ beyond its trivial value $`g_A=1`$ (for a pointlike, structureless nucleon) to the excess of the $`\pi ^+p`$ over the $`\pi ^{}p`$ cross section, a feature dominated by $`\mathrm{\Delta }`$(1232) resonance excitation.


text:
# Harmonic potential as an effective limit of a discrete classical interaction

(January 16, 2003)

## Abstract

Motivated by improving the understanding of the quantum-to-classical transition we use a simple model of classical discrete interactions for studying the discrete-to-continuous transition in the classical harmonic oscillator. A parallel is traced with gravity for stressing the relevance of such discrete interaction models.

Fundamental interactions, according to quantum field theory, are realized through the exchange of interaction quanta — packets of matter-energy with defined quantum numbers, viz. momentum-energy, spin, electric charge, etc. They are discrete interactions, in contradistinction to the classical continuous picture. The Bohr’s correspondence principle, a useful guideline in the early days of quantum mechanics, states that in the limit of very large quantum numbers the classical idea of continuity must result from the quantum discreteness as an effective description. It would be very interesting to see in a clear way that this discrete-to-continuous transition occurs. This is the objective of the present letter with the use of a simple model of discrete classical interaction for studying this transition in the classical simple harmonic oscillator. We should not forget, however, that the harmonic potential, although being an extremely useful tool in all branches of modern physics, is not itself a fundamental interaction, which, as well known, are just the gravitational, the electromagnetic, the weak and the strong interactions; actually it is just an effective description. This may just valorize the importance of understanding it as an effective limit of a discrete interaction. By a classical model of discrete interaction is meant the replacement of the potential, representative of the continuous interaction, by the exchange of, in an evident abuse of language, classical “ quanta”, little bits of well defined amounts of energy-momentum. This classical quantum is emitted/absorbed in an instantaneous process caused also by the absorption/emission of a previous quantum. The emitted quantum travels towards its absorber-to-be which is causally reached after a time interval $`\mathrm{\Delta }t`$. Its instantaneous absorption causes an immediate change in the energy-momentum of the absorber and the immediate emission of a new quantum back to the first interaction body. All bodies, as well as their traveling quanta, propagate as free objects in the time interval between consecutive interactions (emission/absorption of quanta). Then, there is no potential energy, only kinetic energy. It is hoped that the discrete-to-continuous transition on such a naive classical model can mimic an enlighten some of the basic aspect of the quantum-to-classical transition on the description of nature. The search for a better understanding of quantum mechanics started with Einstein, de Broglie, Schrodinger and many others pioneers, including Bohm  with his well known proposal, still goes on today with great intensity. Citing ’t Hooft who also uses simple classical models with discrete time  in his search for a better understanding of quantum physics — “ The dividing line between quantum physics and classical physics is more subtle than usually advertised.” . The Khrennikov and Volovich wisdom  is that the continuous Newton’s model is just an approximation of physical reality and that most of the contradiction between the quantum formalism and Newtonian mechanics is, therefore, a consequence of this continuous approximation. This contribution goes along this line of thought.

A non-relativistic regime, which is appropriate for dealing with harmonic oscillator, is assumed. So, we will consider the relative movement of the reduced mass $`m`$ of a non-relativistic two body-system. At the initial time $`t_0`$ it has the initial position $`\stackrel{}{r}_0`$ and momentum $`\stackrel{}{p}_0`$; it freely propagates on a rectilinear trajectory until its, after then, first interaction at

$$t_1=t_0+\mathrm{\Delta }t_0,$$

$$\stackrel{}{r}_1=\stackrel{}{r}_0+\mathrm{\Delta }\stackrel{}{r}_0=\stackrel{}{r}_0+\frac{\stackrel{}{p}_0}{m}\mathrm{\Delta }t_0,$$

that changes its momentum to

$$\stackrel{}{p}_1=\stackrel{}{p}_0+\mathrm{\Delta }\stackrel{}{p}_0.$$

It follows then, again, a rectilinear trajectory until its second interaction at

$$t_2=t_1+\mathrm{\Delta }t_1,$$

which changes its momentum to

$$\stackrel{}{p}_2=\stackrel{}{p}_1+\mathrm{\Delta }\stackrel{}{p}_1.$$

So, at the $`nth`$ interaction,

$$t_n=t_0+\underset{j=0}{\overset{n1}{}}\mathrm{\Delta }t_j.$$
(1)
$$\stackrel{}{p}_n=\stackrel{}{p}_{n1}+\mathrm{\Delta }\stackrel{}{p}_{n1}=\stackrel{}{p}_0+\underset{j=0}{\overset{n1}{}}\mathrm{\Delta }\stackrel{}{p}_j,$$
(2)
$$\stackrel{}{r}_n=\stackrel{}{r}_{n1}+\mathrm{\Delta }\stackrel{}{r}_{n1}=\stackrel{}{r}_{n1}+\frac{\stackrel{}{p}_{n1}}{m}\mathrm{\Delta }t_{n1}=\stackrel{}{r}_0+\frac{1}{m}\underset{j=0}{\overset{n1}{}}\stackrel{}{p}_j\mathrm{\Delta }t_j.$$
(3)
The position vector, continually changing, describes a polygonal trajectory. There is a sudden change of momentum at each interaction point, a vertex of the polygon. Momentum is clearly a discrete parameter, or at least it changes discretely. The continuous variables time and position enter in the description of the motion as if they were also discrete parameters only because the interaction events are our reference points for time counting; this is not a lattice calculation. One cannot talk of force or acceleration, just of sudden change of momentum or velocity. They become effective concepts, valid only in appropriate limits, which are our objects of discussion here.

The Eqs. (2) and (3) are generic relations valid for any non-relativistic discretely interacting systems. For the simple harmonic oscillator considered here it is natural to expect that

$$\mathrm{\Delta }\stackrel{}{p}_{n1}=m\omega ^2\stackrel{}{r}_{n1}\mathrm{\Delta }t_{n1},$$
(4)
which defines a discrete harmonic oscillator. Among numerously infinite possibilities we will consider the mathematically simplest one

$$\mathrm{\Delta }t_n\alpha ,$$
(5)
$$\mathrm{\Delta }\stackrel{}{p}_n\alpha m\omega ^2\stackrel{}{r}_n.$$
(6)
$`\alpha `$ is a positive constant. The Eqs. (2) and (3) become then

$$\stackrel{}{p}_n=\stackrel{}{p}_0m\alpha \omega ^2\underset{j=0}{\overset{n1}{}}\stackrel{}{r}_j,$$
(7)
$$\stackrel{}{r}_n=\stackrel{}{r}_0+\frac{\alpha }{m}\underset{j_1=0}{\overset{n1}{}}\stackrel{}{p}_j.$$
(8)
The recursive combination of Eqs . (8) and (7) leads to

$$\stackrel{}{r}_n=\underset{s=0}{\overset{[n/2]}{}}(\alpha \omega )^{2s}\stackrel{}{r}_n^{(s)},$$
(9)
and

$$\stackrel{}{p}_n=\underset{s=0}{\overset{[n/2]}{}}(\alpha \omega )^{2s}\stackrel{}{p}_n^{(s)},$$
(10)
where $`\stackrel{}{r}_n^{(s)}`$ and $`\stackrel{}{p}_n^{(s)}`$ are polynomial functions of $`\stackrel{}{r}_0`$ and $`\stackrel{}{p}_0,`$ $`[n/2]`$ is the largest integer in $`n/2`$, with

$$\stackrel{}{r}_n^{(0)}=\stackrel{}{r}_{\mathrm{\hspace{0.33em}0}}+\frac{\stackrel{}{p}_0}{m}\underset{j_1=0}{\overset{n1}{}}\alpha =\stackrel{}{r}_{\mathrm{\hspace{0.33em}0}}+\frac{\alpha \stackrel{}{p}_0}{m}n,$$
(11)
$$\stackrel{}{p}_n^{(0)}=\stackrel{}{p}_0m\alpha \omega ^2\stackrel{}{r}_0n,$$
(12)
$$\stackrel{}{r}_n^{(s)}=\underset{j_1=0}{\overset{n1}{}}\underset{j_2=0}{\overset{j_11}{}}\stackrel{}{r}_{j_2}^{(s1)}.$$
(13)
$$\stackrel{}{p}_n^{(s)}=\underset{j_1=0}{\overset{n1}{}}\underset{j_2=0}{\overset{j_11}{}}\stackrel{}{p}_{j_2}^{(s1)}.$$
(14)
$`\stackrel{}{r}_n^{(0)}`$ would be the position at $`t_n`$ if there were no interaction between $`t_0`$ and $`t_n,`$ while $`\stackrel{}{p}_n^{(0)}`$ would be the momentum at $`t_n`$ if all $`n`$ interactions were equal to the first one; the vector $`\stackrel{}{r}_n^{(1)}`$ would be the final position if there were just one interaction in this time interval, and so on. Successive re-iterations on Eqs. (13) and (14) lead to

$$\stackrel{}{r}_n^{(s)}=(1)^s\underset{j_1=0}{\overset{n1}{}}\underset{j_2=0}{\overset{j_11}{}}\mathrm{}\underset{j_{2s}=0}{\overset{j_{2s1}1}{}}\stackrel{}{r}_{j_{2s1}}^{(0)}=$$

$$=(1)^s\underset{j_1=0}{\overset{n1}{}}\underset{j_2=0}{\overset{j_11}{}}\mathrm{}\underset{j_{2s}=0}{\overset{j_{2s1}1}{}}(\stackrel{}{r}_{\mathrm{\hspace{0.33em}0}}+\frac{\alpha \stackrel{}{p}_0}{m}n).$$
(15)
$$\stackrel{}{p}_n^{(s)}=(1)^s\underset{j_1=0}{\overset{n1}{}}\underset{j_2=0}{\overset{j_11}{}}\mathrm{}\underset{j_{2s}=0}{\overset{j_{2s1}1}{}}\stackrel{}{p}_{j_{2s1}}^{(0)}=$$

$$=(1)^s\underset{j_1=0}{\overset{n1}{}}\underset{j_2=0}{\overset{j_11}{}}\mathrm{}\underset{j_{2s}=0}{\overset{j_{2s1}1}{}}(\stackrel{}{p}_0m\alpha \omega ^2\stackrel{}{r}_0n).$$
(16)
Now, we use $`n=\left(\genfrac{}{}{0pt}{}{n}{1}\right)`$ and the identity

$$\underset{j=0}{\overset{n1}{}}\left(\genfrac{}{}{0pt}{}{j}{k}\right)=\left(\genfrac{}{}{0pt}{}{n}{k+1}\right),\text{for}n>k,$$
(17)
which can easily be proved by induction, to get

$$\stackrel{}{r}_n^{(s)}=(1)^s(\stackrel{}{r}_{\mathrm{\hspace{0.33em}0}}\left(\genfrac{}{}{0pt}{}{n}{2s}\right)+\frac{\alpha \stackrel{}{p}_0}{m}\left(\genfrac{}{}{0pt}{}{n}{2s+1}\right)),$$
(18)
$$\stackrel{}{p}_n^{(s)}=(1)^s(\stackrel{}{p}_{\mathrm{\hspace{0.33em}0}}\left(\genfrac{}{}{0pt}{}{n}{2s}\right)m\alpha \omega ^2\stackrel{}{r}_0\left(\genfrac{}{}{0pt}{}{n}{2s+1}\right)),$$
(19)
which, with Eqs. (9) and (10), leads to

$$\stackrel{}{r}_n=\underset{s=0}{\overset{[n/2]}{}}(1)^s[(\alpha \omega )^{2s}\stackrel{}{r}_{\mathrm{\hspace{0.33em}0}}\left(\genfrac{}{}{0pt}{}{n}{2s}\right)+(\alpha \omega )^{2s+1}\frac{\stackrel{}{p}_0}{m\omega }\left(\genfrac{}{}{0pt}{}{n}{2s+1}\right)],$$
(20)
$$\stackrel{}{p}_n=\underset{s=0}{\overset{[n/2]}{}}(1)^s[(\alpha \omega )^{2s}\stackrel{}{p}_{\mathrm{\hspace{0.33em}0}}\left(\genfrac{}{}{0pt}{}{n}{2s}\right)m\omega (\alpha \omega )^{2s+1}\stackrel{}{r}_0\left(\genfrac{}{}{0pt}{}{n}{2s+1}\right)].$$
(21)
For $`n>>1`$, however, the following approximation is valid

$$\left(\genfrac{}{}{0pt}{}{n}{k}\right)\frac{n^k}{k!},$$
(22)
and then

$$\underset{s=0}{\overset{[n/2]}{}}(1)^s(\alpha \omega )^{2s}\left(\genfrac{}{}{0pt}{}{n}{2s}\right)\underset{s=0}{\overset{[n/2]}{}}(1)^s(\alpha \omega )^{2s}\frac{n^{2s}}{(2s)!}\mathrm{cos}(\alpha \omega n),$$
(23)
$$\underset{s=0}{\overset{[n/2]}{}}(1)^s(\alpha \omega )^{2s+1}\left(\genfrac{}{}{0pt}{}{n}{2s+1}\right)\underset{s=0}{\overset{[n/2]}{}}(1)^s(\alpha \omega )^{2s+1}\frac{n^{2s+1}}{(2s+1)!}\mathrm{sin}(\alpha \omega n).$$
(24)
The middle term of Eqs. (23) and (24) are partial sums of the series representing the respective trigonometric functions. Therefore, these trigonometric functions can be seen as the asymptotic limits when $`n\mathrm{}`$ of the respective finite series of combinatorials. Then the Eqs. (20) and (21) become the general solutions of the standard (continuous interaction) harmonic oscillator, valid in this limit as an effective description. For large enough values of the number $`n`$ of interaction events, the discrete changes of the parameters $`t_n`$, $`\stackrel{}{r}_n`$ and $`\stackrel{}{p}_n`$ are so small that they can effectively be described as if they were continuously changing under the action of a continuous interaction field, the harmonic potential. In this limit

$$H_n\frac{1}{2m}\stackrel{}{p}_n^{\mathrm{\hspace{0.33em}2}}+\frac{\alpha \omega ^2}{2}\stackrel{}{r}_n^{\mathrm{\hspace{0.33em}2}}=H_0.$$
(25)
Similar or related behavior have been proved for classical electrodynamics , Newtonian gravitation , general relativity  and, generically, for field theory .

The harmonic potential appears as an effective continuous interaction with two asymptotic (in the limit of very large $`n`$) conditions:

$$n>>1$$
(26)
and

$$\alpha \omega n=\omega (t_nt_0)<<1,$$
(27)
for the trigonometric function retrieval. We made use of $`t_n=t_0+\alpha n`$. In such a limit we can safely treat changes due to $`\mathrm{\Delta }n=1<<n`$ as time derivatives

$$\frac{d}{dt_n}=\frac{dn}{dt_n}\frac{d}{dn}=\frac{1}{\alpha }\frac{d}{dn}.$$
(28)
For keeping track of the order of what is being neglected with the approximation (22) that leads to the continuous description we use $`\delta ^{(k)}`$ for indicating the $`k`$-th largest contribution in a given neglected term.

$$\delta ^{(1)}\left(\genfrac{}{}{0pt}{}{n}{k}\right)=\frac{n^{k1}}{k!}\left(\genfrac{}{}{0pt}{}{k}{2}\right)=\frac{1}{2}\frac{n^{k1}}{(k2)!}.$$
(29)
Then, from Eqs. (20) and (21)

$$\delta ^{(1)}\stackrel{}{r}_n=\underset{s=0}{\overset{[n/2]}{}}(1)^s[(\alpha \omega )^{2s}\stackrel{}{r}_{\mathrm{\hspace{0.33em}0}}\delta ^{(1)}\left(\genfrac{}{}{0pt}{}{n}{2s}\right)+(\alpha \omega )^{2s+1}\frac{\stackrel{}{p}_0}{m\omega }\delta ^{(1)}\left(\genfrac{}{}{0pt}{}{n}{2s+1}\right)],$$
(30)
$$\delta ^{(1)}\stackrel{}{p}_n=\underset{s=0}{\overset{[n/2]}{}}(1)^s[(\alpha \omega )^{2s}\stackrel{}{p}_{\mathrm{\hspace{0.33em}0}}\delta ^{(1)}\left(\genfrac{}{}{0pt}{}{n}{2s}\right)m\omega (\alpha \omega )^{2s+1}\stackrel{}{r}_0\delta ^{(1)}\left(\genfrac{}{}{0pt}{}{n}{2s+1}\right)],$$
(31)
from which we get

$$\delta ^{(1)}\stackrel{}{r}_n=(\alpha \omega )^2\frac{n}{2}\stackrel{}{r}_n,\delta ^{(1)}\stackrel{}{p}_n=(\alpha \omega )^2\frac{n}{2}\stackrel{}{p}_n,$$
(32)
so that

$$\delta ^{(1)}H_nH_n(\frac{\stackrel{}{p}_n\delta ^{(1)}\stackrel{}{p}_n}{m}+m\omega ^2\stackrel{}{r}_n\delta ^{(1)}\stackrel{}{r}_n)=(\alpha \omega )^2nH_n.$$
(33)
The fractional neglected terms, according to Eq. (27), are of the order of $`\frac{1}{n}<<1`$. Whereas the effective continuous limit is not affected by the choice made in Eq. (5), the neglected contributions $`\delta ^{(1)}`$ are strongly affected. It is a characteristic of discrete interaction models that first order corrections ($`\delta ^{(1)}`$) to the effective continuous fields are proportional to $`n`$ (or $`t_n`$). This may be not very relevant for the harmonic oscillator or any system with periodic motion, in contradistinction to, for example, a nearly radial escaping motion111The anomalous acceleration observed in the Pioneer effect , not detected in planetary motion, can be an example. in a gravitational field222Shield effects prevent this happening with electromagnetic interactions, the other long-range fundamental interaction.. In this case, a large/small $`n`$ (or $`t_n`$) implies a large/small $`r_n`$. There are then three distinct scales to be considered:

1. $`n`$ not large enough for the validity of the continuous interaction approximation. Necessarily, a discrete interaction description must be used. This corresponds to microscopic distances, a domain still lacking experimental data on gravity .
2. Very large $`n`$ that validates the effective continuous field description, but not large enough so that the $`\delta ^{(1)}`$-corrections may be neglected. This corresponds to the solar system size scale where the continuous (Newton’s and Einstein’s) descriptions have solid experimental confirmation .
3. Values of $`n`$ so large that the $`\delta ^{(1)}`$-corrections cannot be neglected. It is well known that for galactic and cosmological distance scales the standard continuous descriptions of gravity require the ad hoc assumption of, up-to-now, unseen new forms of (dark) matter and energy . These new actors are called for compensating the inability of the standard field to produce a repulsive interaction component (this wrong-sign interaction is necessary for fitting the data) from their known sources. The $`\delta ^{(1)}`$-corrections terms can do that  and provide a natural interpretation for this interaction wrong-sign. This, however, is in direct contradiction to the predictions of quantum gravity for which effects of discrete gravity are to be revealed only at ultra high energies or ultra short distances.

Acknowledgements

Azevedo, J.C.S. and Segatto, B.R. acknowledge their CNPq grants for undergraduate studies.


text:
# The field brown dwarf LP 944-20 and the Castor moving group

## 1 Introduction

Brown dwarf (BD) research has made impressive progress after the first conclusive identification of a BD in 1995 (Nakajima et al. NOK95 (1995)). These objects, which populate the gap between low-mass stars and planets, are now observationally quite well characterized, especially with regard to their radiative and spectroscopic properties (see, e.g., Kirkpatrick et al. KRL99 (1999); Basri B00 (2000)). Also, recent theoretical models, which most notably include dust formation and opacity, have evolved significantly and are thought to provide a realistic picture of BDs (Chabrier & Baraffe CB00 (2000)). However, some of the most important fundamental quantities, such as masses and ages, have not been directly determined for any of the bona-fide field BDs. Obviously, both mass and age are of crucial importance to assess the ability of theoretical models to make a trustworthy description of BD’s properties. Only by limiting the number of free parameters in the comparison will we be able to critically analyze the performance of BD models. Unfortunately, masses can only be determined in a direct manner (i.e. dynamically) for BDs in binary systems, which are still very scarce. Age determination for BDs is even more challenging, and indirect indications from membership in open clusters or from stellar companions are the most sensible approaches.

Given the situation, one should take advantage of any opportunity to make reliable estimations of masses and ages of BDs. The field BD LP 944-20, as we show below, is one of the rare cases that allow for such estimation. The faint object LP 944-20, with spectral type M9 V, was first included in a high-proper motion star catalogue by Luyten & Kowal (LK75 (1975)). It was not until much later that Tinney (T98 (1998); hereafter T98) first established its substellar nature through the so-called Li test. During its short history as a confirmed BD, LP 944-20 has been observed at various wavelengths and holds the honour of being the first field substellar object to have been detected both in the radio and mid-IR domains (Berger et al. BBB01 (2001); Apai et al. APH02 (2002)). Also, LP 944-20 has been seen to experience X-ray flares but appears to have a low X-ray quiescent flux (Rutledge et al. RBM00 (2000))

As a well-observed BD, LP 944-20 can serve as a valuable benchmark to evaluate the performance of theoretical models. To do so, one needs to constrain its physical properties as accurately as possible. Apparently LP 944-20, as an isolated object, would present a big challenge for the determination of its age. In this paper, we employ its kinematic properties to infer the object’s age and metal content and use this information to carry out a test of current BD models.

## 2 The kinematics of LP 944-20 and the Castor moving group

The space velocities $`(U,V,W)`$ of a star are readily computed from its position, proper motions, radial velocity and distance. In the case of LP 944-20, we have adopted the position, radial velocity and distance from Tinney (T96 (1996)) and T98. In addition, values for the proper motions have been provided by Luyten (L79 (1979)) and Tinney (T96 (1996)). Surprisingly, the difference between these two values is very large, amounting to over 10$`\sigma `$. Since the effect on the computed space velocities is fairly small, we will not discuss possible reasons for the discrepancy, but the large parallax ($``$200 mas) of LP 944-20 or a typographical error might be responsible. Instead of favoring one of the values, we have listed the space velocities resulting from the two different values of the proper motion in Table 1 (Case I: Tinney T96 (1996); Case II: Luyten L79 (1979)). Note that we have followed the convention where positive values of $`U`$, $`V`$, and $`W`$ indicate velocities towards the galactic center, galactic rotation and north galactic pole, respectively.

The existence of a group of stars kinematically linked to the sextuple system Castor was first proposed by Anosova & Orlov (AO91 (1991)). Some 18 stars with spectral types between A1 V and M6 Ve were suggested to be members of the moving group. Barrado y Navascués (B98 (1998)) later revisited the situation and provided a new list of Castor moving group candidates based upon more restrictive criteria such as kinematics, position in H-R diagram and lithium abundance. Barrado y Navascués lists a total of 17 possible members of the moving group. More recently, Montes et al. (MLG01 (2001)) proposed the membership of several additional late type stars in the moving group using purely kinematic criteria. With these lists as starting point, we have performed a search in the literature and used our own observations to compile $`VRI`$ photometry. The measurements are presented in Table 2. We have further completed the list by adding the components of the quadruple system GJ 2069, which also share the space velocities of the group members. The implications of the GJ 2069 membership in the moving group are discussed in Ribas (R02 (2002)).

A color magnitude plot of all stars in Table 2 is shown in Fig. 1. Also plotted are two isochrones for the estimated age of the moving group (see next section) computed using the models by Siess et al. (SDF00 (2000)) and Baraffe et al. (BCAH98 (1998)). Using this diagram we have further refined the membership list by isolating and eventually excluding three stars that appear to deviate significantly above the isochrone (empty circles in Fig. 1). Note that this criterion can only be applied to stars that are massive enough (i.e. early spectral types) to experience evolutionary changes in timescales of a few 100 Myr. All the excluded stars have luminosity class IV, which agrees with our claim that these are older and more evolved than the Castor moving group members. The agreement of the theoretical isochrones and the sequence defined by the stars hotter than spectral class M is excellent. One of the deviating objects with the earliest spectral type is the double-lined eclipsing binary YY Gem (Gl 278 C), which is composed of a pair of M1 V stars, and was analyzed in detail by Torres & Ribas (TR02 (2002)). The authors found that current stellar models fail to reproduce the observed physical properties of the stars by up to 20%. This same situation is also likely to occur for later spectral types. Thus, the systematic deviation that arises for spectral types M is not surprising.

With the updated list of members and the individual velocities in Barrado y Navascués (B98 (1998)) and Montes et al. (MLG01 (2001)) we have computed mean velocities for the moving group, which are $`<U>=10.6\pm 3.7`$ km s-1, $`<V>=6.8\pm 2.3`$ km s-1, and $`<W>=9.4\pm 2.1`$ km s-1, i.e. ($`10.6`$, $`6.8`$, $`9.4`$) km s-1. The velocities that we find for LP 944-20 (see Table 1) are in good agreement with the mean values for the Castor moving group. The most discrepant velocity component is $`W`$, with a difference of 4–6 km s-1 but still marginally compatible within the error bars. Both $`U`$ and $`V`$ velocities are well within the uncertainties of the mean values found for the moving group. Also, we report that LP 944-20 fulfills the two moving group membership criteria described in Montes et al. (MLG01 (2001)). The total space velocity difference between LP 944-20 and the Castor moving group average is 4.7–6.3 km s-1 (depending on the velocities adopted for LP 944-20; see Table 1). This difference is consistent with the membership of LP 944-20 in the Castor moving group given its relatively old age (see Sect. 3) and the expected peculiar velocities of the members due to disk heating. A work with similar goals to ours was carried out by Ruiz et al. (RTR91 (1991)), who studied the membership of the BD candidate ESO 207-61 in the Hyades moving group. The difference of space velocities between the BD candidate and the mean velocity of the moving group was found to be over 9 km s-1, yet these authors concluded that ESO 207-61 was a likely member of the Hyades moving group. The case for LP 944-20 is even stronger.

Several studies have been published in recent years (Sabas S97 (1997); Dehnen D98 (1998); Asiain et al. AFT99 (1999)) dealing with the kinematic analysis of large stellar samples, which have led to the detection of numerous moving groups. Interestingly, all these studies report stellar kinematic groups with velocities very similar to those we find for the Castor moving group: Group “D” found by Sabas (S97 (1997)) has velocity components ($`12.5`$,$`6.2`$,$`8.3`$) km s-1, Dehnen (D98 (1998)) gives ($`10`$,$`5`$,$`8`$) km s-1 for his Group 4, and Asiain et al. (AFT99 (1999)) obtain ($`10.5`$,$`5.0`$,$`7.5`$) km s-1 for their group “C1”. All these, often referred to as the Coma Berenices group, can possibly be identified as the Castor moving group with the small velocity differences arising from the various stellar samples considered and analysis methods used. Interestingly, the Castor moving group has quite different velocities to those of all the other young (age$`<`$600 Myr) kinematic groups reported by these publications (see also Montes et al. MLG01 (2001)). Thus, the similarity (within 1$`\sigma `$) between the velocities of LP 944-20 and those listed above reduces the possibility of misclassification strengthens our case for the membership of LP 944-20 in the Castor moving group.

## 3 The age and metallicity of LP 944-20

LP 944-20 became one of the first bona-fide BDs when T98 reported the detection of lithium in the spectrum, thus confirming its substellar nature. T98 compared the equivalent width of the Li i $`\lambda `$6708 line with theoretical models and estimated an age between 475 and 650 Myr, and a mass of 0.056–0.064 M. Other independent tests seemed to roughly confirm an intermediate age for this object.

The membership of LP 944-20 in the Castor moving group discussed in the previous section opens a new perspective. Indeed, it is sensible to assume that LP 944-20 has the same age and chemical composition as the rest of the group members – similarly to what is routinely done in stellar cluster studies. Barrado y Navascués (B98 (1998)) used criteria based on kinematics, isochrone fitting, and lithium abundances to estimate the age of the moving group to be 200$`\pm `$100 Myr. Asiain et al. (AFT99 (1999)) estimated the age of their “C1” group (which we identify as the Castor moving group) from isochronal fits and obtained 400$`\pm `$200 Myr. Using a very similar procedure, Sabas (S97 (1997)) derived an age of 320$`\pm `$150 Myr for her group “D” (also identified as the Castor moving group). The study by Torres & Ribas (TR02 (2002)) analyzed in detail the Castor sextuple system and obtained an age of 370$`\pm `$50 Myr and a nearly solar value for the metallicity. A further independent estimate is possible through the study of the activity level of the solar analog Gl 755 (spectral type G5 V). Stars narrowly confined in spectral type between G0 V and G5 V have well studied correlations between their X-ray luminosities and ages (see Dorren et al. DGG95 (1995)). Using the X-ray luminosity for Gl 755 in Hünsch et al. (HSSV99 (1999)) and the relationship of Güdel et al. (GGS97 (1997)) we derive a lower limit for its age of 200 Myr. Note that only a lower limit can be obtained because Gl 755 is a poorly-understood close binary and a fraction of the X-ray emission could be coming from an unseen companion (Gaidos G98 (1998)).

With these considerations in mind, we have adopted an age of 320$`\pm `$80 Myr and a metal content of $`Z=Z_{}`$ for the moving group members. Our value for the age is therefore lower than the model-dependent estimate by T98. Even though sometimes overlooked, chemical composition is also an important parameter that has a critical influence on the evolution of stars and BDs. Not only we have just obtained an independent estimate of the age of LP 944-20 but also we have information on its metallicity. Under these circumstances a test of current BD models is possible. Also, the estimated age of LP 944-20 is nicely placed between the Pleiades and Hyades and allows for an analysis of models in an age domain so far unexplored.

## 4 Comparison with brown dwarf models

Several theoretical models for substellar masses are currently available in the literature. These include the models of D’Antona & Mazzitelli (DM94 (1994)), Burrows et al. (Bea97 (1997)), Baraffe et al. (BCAH98 (1998)), and Chabrier et al. (CBAH00 (2000)). With both the age and the metal content known, the mass and temperature of LP 944-20 can be readily estimated by interpolating these models at, for instance, the observed bolometric luminosity (to avoid employing uncertain color transformations for the time being). The luminosity of LP 944-20 follows from its absolute $`K`$ magnitude (in Table 3) and a bolometric correction ($`BC_{\mathrm{K}}^{}{}_{2\mathrm{M}\mathrm{A}\mathrm{S}\mathrm{S}}{}^{}=+3.21\pm 0.07`$ mag) computed using the atmosphere models by Allard et al. (AHA01 (2001)). We obtained a value of $`\mathrm{log}(L/\mathrm{L}_{})=3.79\pm 0.04`$. Interpolation in the model grids yielded values for the mass and effective temperature presented in Table 4. Mass estimates cluster around 0.05 M with a scatter of about 6% and the effective temperature comes out to be nearly 2000 K with a scatter of 2.5%. Note that this value is significantly smaller than the effective temperature estimated by Basri et al. (Bea00 (2000)) for LP 944-20, which was found to be $`T_{\mathrm{eff}}2400`$ K from spectral line fits. Also, Luhman (L99 (1999)) assigns an effective temperature of 2400 K to dwarf M9 objects by extrapolating the scale of Leggett et al. (Lea96 (1996)). These results suggest the existence of significant disagreements between the effective temperatures predicted by the models and the empirical scales. Our value for the mass is somewhat lower than the estimate by T98 who obtained 0.056–0.064 M using similar BD models. The reason for this higher mass can be found in the larger value for the age adopted by T98.

After this rough comparison with model data, we proceeded one step further and performed a more critical test of models using the available photometric information. The recent BD models of Chabrier et al. (CBAH00 (2000)) were employed for a detailed comparison because these provide a complete set of optical/IR magnitudes, lithium abundances and bolometric luminosities for a range of masses and ages. Also these models incorporate modern input physics and atmospheres that include dust formation.

The available data for LP 944-20 to perform a comparison with models are accurate IR magnitudes and colors, and a measurement of the Li i $`\lambda `$6708 equivalent width. IR photometry of LP 944-20 is available from the 2MASS Point Source Catalogue Second Incremental Release (Skrutskie et al. Sea97 (1997)) and is presented in Table 3. Also in the table are the IR magnitudes transformed to the CIT system using expressions in Carpenter (C01 (2001)). This was done because photometry of BD models in Chabrier et al. (CBAH00 (2000)) is given in the CIT system.

Figure 2 presents a color magnitude diagram at the bottom of the main sequence. The data point with error bars corresponds to the photometry of LP 944-20 with its uncertainty. Evolution tracks for several masses computed by interpolating in the model grids of Chabrier et al. (CBAH00 (2000)) are represented with solid lines. Isochrones for the estimated age of LP 944-20 and $`\pm `$1$`\sigma `$ were also interpolated from the models and are shown on the plot as dotted lines. As can be seen, the observed photometry for LP 944-20 is just marginally compatible with the model predictions at the upper limit for the age (400 Myr) and some 2.5$`\sigma `$ below the predicted $`K`$ magnitude at the adopted age (320 Myr). Using the photometry alone, BD models would overestimate the age by predicting a value of about 500 Myr (and a mass of 0.06 M). This result indicates that, while models provide a reasonable general description of the BD’s radiative properties, a closer look indicates that a photometry-based determination of the age for LP 944-20 may be overestimated by as much as 50%.

A complementary test of models follows from the comparison of the predicted and observed lithium abundances. As it is well known, the lithium test has become one of the primary diagnostics to identify an object as a BD (see Basri B00 (2000) for a review). The test is especially useful for candidates of spectral type later than M7 because lithium would be completely depleted should they not be BDs. This is the case of LP 944-20, with a spectral type of M9, where the detection of the Li i $`\lambda `$6708 line was reported by T98. However, lithium is also eventually destroyed in the more massive BDs when their central temperatures become sufficiently high. The sole detection of lithium in LP 944-20 (and with its known luminosity) proves that its mass is substellar and provides (model-dependent) upper limits to both the age ($``$650 Myr) and the mass ($``$0.065 M) of the object.

More quantitatively, the Li i $`\lambda `$6708 equivalent width measured by T98 seems to indicate that lithium has already been partially depleted in LP 944-20, with a current abundance ratio of $`\mathrm{log}[n(\mathrm{Li})/n_{}(\mathrm{Li})]=2.5\pm 1.0`$. Using our estimate for the age (320$`\pm `$80 Myr) and interpolating in the model grids of Chabrier et al. (CBAH00 (2000)) leads to a mass of 0.063$`\pm `$0.001 M and a bolometric luminosity of $`\mathrm{log}(L/\mathrm{L}_{})=3.50\pm 0.14`$. Note that this latter value is inconsistent with the observed luminosity of $`\mathrm{log}(L/\mathrm{L}_{})=3.79\pm 0.04`$. Turning the argument around, when both the observed lithium abundance and luminosity are used to compare with model predictions one obtains an age of 490$`\pm `$100 Myr and a mass of 0.061$`\pm `$0.005 M. This was the exact same procedure used by T98, as illustrated in his figure 2. Again, the results obtained from the lithium abundance seem to overestimate the age of LP 944-20 by about 50%.

The apparent inconsistency found when comparing the known age of LP 944-20 with estimates from photometry is not surprising. While atmospheres of very low mass objects have come a long way, there is still room for improvement and it is likely that broad band magnitudes and colors can be refined. In this sense, our result for LP 944-20 may prove useful as it can define an anchor point for intermediate age BDs The differences detected when using the observed lithium abundances are somewhat more disturbing. The lithium depletion mechanism is simple and apparently well understood. At least four scenarios can be put forward to explain the observed discrepancy: 1) An underestimation of the measured lithium abundances. LP 944-20 is a relatively fast rotator ($`v\mathrm{sin}i=30\pm 2.5`$ km s-1; Basri et al. Bea00 (2000)) and the spectrum acquired by T98 has fairly low S/N, which could have resulted in an underestimated equivalent width. 2) Current BD models underestimate the lithium destruction rate. Rotation, which is not currently accounted for by evolution models, could play an important role (Martín & Claret MC96 (1996)). A tantalizing hint that favors this scenario is the nearly constant 50% age differential found between the “classical” ages of young clusters and the lithium-based determinations (see Basri B00 (2000) for a summary). This is the exact same differential we find for LP 944-20. 3) Dobbie et al. (DPJ02 (2002)) have recently suggested that theoretical models might systematically underestimate BD masses. Both the temperature and Li abundance discrepancies described above could be diminished or resolved if BD masses predicted by models were larger. 4) Obviously, a possibility still remains that LP 944-20 is not a member of the Castor moving group and that its age and mass are indeed around 500 Myr and 0.06 M, respectively. This cannot be ruled out completely because the velocities of the Castor moving group are quite similar to those of the Local Standard of Rest (Dehnen & Binney DB98 (1998)).

## 5 Conclusions

In this paper we exploit the probable membership of the lithium BD LP 944-20 in the Castor moving group. Two otherwise unknown parameters, the age and metal content, can be obtained for the moving group from a variety of methods (isochrones, activity-age relationship, lithium abundance measurements, etc) and then adopted for LP 944-20. Very importantly, the knowledge of the age and metallicity reduces the number of free parameters and a critical test of BD models becomes possible. Our results show that models are able to reproduce the observed properties of LP 944-20 to within a few sigma, but some discrepancies were detected. In particular, the analysis of the IR color-magnitude diagram revealed that, with current atmosphere models, the age of LP 944-20 obtained from this diagnostic would be overestimated by as much as 50%. A similar result was found when considering the age predicted by the models when using the measured lithium abundance.

Our age estimate for LP 944-20 not only serves as a constraint to evaluate theoretical models but it also bears on the question of the formation mechanism of BDs. Apai et al. (APH02 (2002)) recently reported the non detection of mid-IR excess in LP 944-20 thus indicating the lack of warm dust around it. The new age we have determined sets a tight constraint on the disk dissipation time that BD formation models will have to address.

The Castor moving group could be very important because most of its members lie within 5–20 pc of the Sun. As a result, the main sequence of the group can be relatively easily followed down to very low masses. As an intermediate-age association (320 Myr), the Castor moving group can prove very useful to study BDs in an evolutionary stage beyond that of the Pleiades objects. With this goal in mind, we are currently investigating the possible membership of other nearby BD candidates in this moving group. A very promising object is the M8.5 dwarf 2MASSI J0335020+234235 for which Reid et al. (RKL02 (2002)) determined space velocities of $`U=13.0\pm 1.3`$ km s-1, $`V=4.8\pm 0.4`$ km s-1, and $`W=4.7\pm 0.1`$ km s-1. These velocities are very similar to those of LP 944-20 and the Castor moving group average (see Table 1 and Sect. 2). Interestingly, Reid et al. reported the detection of lithium in 2MASSI J0335020+234235 thus proving its BD status. According to our results, this BD could also have an age of about 320 Myr. The analysis of this and further Castor moving group BDs should be able to shed some light on the age discrepancy found for LP 944-20. Furthermore, we are also extending the analysis to other young, nearby moving groups that will permit the generalization of the study to BDs with a variety of ages and chemical compositions.

###### Acknowledgements.

I am indebted to R. Rebolo, who suggested the idea of attempting a kinematic age determination for LP 944-20. I gratefully acknowledge F. Figueras, D. Fernández and C. Jordi for fruitful discussions, and the referee, R. F. Jameson, for a number of constructive and useful comments. This publication makes use of data products from the Two Micron All Sky Survey, which is a joint project of the University of Massachusetts and the Infrared Processing and Analysis Center/California Institute of Technology, funded by the National Aeronautics and Space Administration and the National Science Foundation. This research has made use of the SIMBAD database, operated at CDS, Strasbourg, France. This research has made use of NASA’s Astrophysics Data System.