An efficient method for calculating the pair distribution functions of a ternary hard-sphere system in r space within the Percus-Yevick approximation

We present a direct method which allows an accurate and—at the same time—economical calculation of the pair distribution functions (PDFs) g_ij (r) of an additive ternary hard-sphere system within the Percus—Yevick approximation. The approach is based on the fact that for this approximation the Laplace transforms [?_ij (s)] of the PDFs are known analytically, so that the inversion of the ?_ij (s) into r space can be performed exactly. The expressions presented here allow the determination of the ?_ij (r) for r values up to 8R ₁, R ₁ being the diameter of the smallest species; this range in r space should be sufficient for applications in standard algorithms of liquid state theory, such as thermodynamic perturbation theories or integral-equation approaches.     

Correlation energy of 2-D electrons

The correlation energy and the Fermi momentum of an electron gas in 2-D are evaluated explicitly as functions of density. The ring diagram and first- and second-order exchange contributions are treated. In comparison with the 3-D case, the kinetic energy for the same r_s is approximately one-half and the exchange and correlation energies are somewhat larger. The ground state energy plotted against r_s shows a minimum at around r_s = 1.65 with a minimum value of ?0.9858 Ryd. If the third-order ring contribution is added, the curve is shifted upward. The correlation energy is ?0.6258 to order e⁴. The third-order ringw contribution increases this value almost linearly with r_s. The Fermi momentum decreases with r_s due to the contribution. Different from the 3-D case, no ln r_s term appears in the correlation energy within the approximation.     

Moments of the Percus-Yevick hard-sphere correlation function

A simple recursive relation is derived for the momentsM _n ,n=1, 2,..., of the Percus-Yevick correlation functionh(r) for identical hard spheres. TheM _n are rational functions of the volume fractionw occupied by the spheres; the first ten are given explicitly, and a single-term asymptotic form is obtained to suffice for the rest. Applications of theM _n(w) include testing different approximations forh by numerical integration ofh(r) r ⁿ . We compare exact moments with shell approximationsM _n [h ^s ] corresponding to integration fromr=0 tos+1 fors=3–8, and with hybrid approximationsM _n [h ^s +h ^a ] which supplement the shell approximations with integrals of an asymptotic tail froms+1 to . For a givens, the hybrid approximation is better forw increasing than the shell approximation, andM _n [h ³+h ^a ] is even better thanM _n [h ⁸]     

Some perturbation calculations for 1s2p, 1s 22p,and 1s 22s

The Dalgarno interchange theorem is used, together with the U function approach, to evaluate the first order perturbation corrections to <r ₁ ^-1+r ₂ ^-1> and <r ₁ + r ₂> for the two-electron states 1s2p ¹ P and 1s2p ³ P. The results for <r ₁ + r ₂> are extended by using a screening approximation, and are compared with the results of accurate variational calculations. The first order perturbation correction to spin-weighted expectation values of type <ΣV(r_j )s_zj > is given for the three-electron states 1s ²2p ² P and 1s ²2s ² S. The case V(r_j ) = r _j ^-1 is treated in detail.     

Static structure factor of electrons around a heavy positively charged impurity in a one-component quantum rare plasma

An expression for the static structure factor,g ⁺⁻ (r), of electrons at a distancer from an infinitely heavy positively charged particle in a one component quantum rare plasma has been obtained in linear response theory using an appropriate quantum dielectric function of the rare plasma. The expression is a complicated function of the electron plasma frequency, Debye screening length andr, but reduces to that of classical plasma when quantum corrections are neglected. Forr<r _s (2r _s being the mean distance between two electrons), the temperature dependentg ⁺⁻ (r) has larger values in quantum case in comparison to that in classical situation and keeps increasing with decrease inr, more so at low temperatures when de-Broglie wavelength becomes larger and a considerable fraction ofr _s.     

On the ground state energy of a two-dimensional electron fluid

A new theory of the ground state energy of a two-dimensional electron fluid is presented. It is shown that the ring diagram contribution changes its analytical behavior atr _s =2^1/2, wherer _s is the usual density parameter defined by r_S = 1/a ₀( n)^1/2,a ₀ being the Bohr radius andn is the electron density. For smallr _s , a high density series is obtained in agreement with the previous calculation. For larger _s , a hitherto unknown low density series is obtained. In the low density region, the first order exchange energy is completely cancelled out by a term from the ring contribution so that the ground state energy decreases in proportion tor _s ^–2/3 , followed byr _s ^/–4/3 and higher order terms. The energy is found to be minimum atr _s=1.4757, the minimum value being –0.481915 Rydbergs.     

Andreev-Lifshitz supersolid revisited for a few electrons on a square lattice. I

In 1969, Andreev and Lifshitz have conjectured the existence of a supersolid phase taking place at zero temperature between the quantum liquid and the solid. In this and a succeeding paper, we re-visit this issue for a few polarized electrons (spinless fermions) interacting via a U/r Coulomb repulsion on a two dimensional L×L square lattice with periodic boundary conditions and nearest neighbor hopping t. This paper is restricted to the magic number of particles N = 4 for which a square Wigner molecule is formed when U increases and to the size L = 6 suitable for exact numerical diagonalizations. When the Coulomb energy to kinetic energy ratio r _s = UL/(2t ) reaches a value r _s ^F ≈ 10, there is a level crossing between ground states of different momenta. Above r _s ^F, the mesoscopic crystallization proceeds through an intermediate regime ( r _s ^F < r _s < r _s ^W ≈ 28) where unpaired fermions with a reduced Fermi energy co-exist with a strongly paired, nearly solid assembly. We suggest that this is the mesoscopic trace of the supersolid proposed by Andreev and Lifshitz. When a random substrate is included, the level crossing at r _s ^F is avoided and gives rise to a lower threshold r _s ^F(W) < r _s ^F where two usual approximations break down: the Wigner surmise for the distribution of the first energy excitation and the Hartree-Fock approximation for the ground state. Received 21 June 2002 Published online 14 February 2003 RID="a" ID="a"e-mail: jpichard@cea.fr     

Electronic properties of metals at low temperatures

A many body theory of an electron gas is developed to find the internal and correlation energies at low but finite temperatures. The contribution from the first order exchange, second order (regular and anomalous) exchange, and ring diagrams are treated. The Fermi momentum and the correlation energy are determined as functions of the density by two different methods, one being based on iteration and the other a direct solution of the number density relation. It was found that the iterative solutions which are correct to ordere ² ore ⁴ become negative forr _s of order 5 while the direct solutions do not, indicating the invalidity of the former. Hence, the correlation energy evaluated to the same orders by iteration will not be satisfactory in the same range. The highest order iterative solution which includes terms of ordere ⁶ does not show such a breakdown. These terms which give the contribution of orderr _s to the correlation energy are therefore important and tend to reduce the magnitude of the correlation energy. The corresponding curve is indeed close to that determined by the direct method for smallr _s but a significant deviation takes place at largerr _s . The Coulomb interaction seems less effective at higher temperatures. The internal energy is also determined as a function of density and temperature.     

Correlations in quantum dots

The lowest excitations of a repulsively interacting few particle system are investigated within correlated “pocket state” basis functions. For long range interaction and non-isotropic confining potentials the method becomes exact, in the limit of large mean inter-particle distancesr _s. The multiplet structure of the many-electron energy levels is explained and the ratios δ between the lowest excitation energies, which are related to the electron spin, are determined quantitatively using group theoretical means. The δ are independent of the detailed form of the inter-particle repulsion and of sufficiently larger _s. The obtained δ-values are confirmed by available numerical data. The method is applied to 1D and 2D quantum dots.     

The gravitational field in the wave zone I. The radiating terms of the metric tensor

We consider an asymptotically flat space-time generated by a perfect fluid source of compact spatial support. Using the de Donder gauge conditions, the Einstein equations are reduced to a new form of Poisson-type equations. A formal iterative scheme is set up to solve these equations by expanding the components of the metric tensor in powers ofc ^–1. The coefficient of each power ofc ^–1 depends on the asymptotically retarded timeu andx, y, z and satisfies a Poisson-type equation. Assuming asymptotic flatness the solution is carried out in the first orders. The results are explicit expressions of the metric up to orderc ^–4 in terms of the source functions. These expressions hold over all space-time. A further expansion in powers ofr ^–1 gives the first terms of the metric that contribute to gravitational radiation.     

Note on the correlation energy of an electron gas

The residual ring diagram contribution which is due to the use of approximate eigenvalues and a momentum cutoff is evaluated and the terms of orderr _s in the correlation energy are given explicitly. The result is exact to orderr _s within neglect of the third order exchange contribution and improves the results of Du Bois, and Carr and Maradudin. The correlation energy plotted againstr _s connects rather smoothly to the low density results obtained recently by Stevens and Pokrant based on an entirely different variational method.This work was supported by the National Science Foundation     

Die Sprungtemperatur von Supraleitern

An iteration procedure allows to find an equation for the critical temperatureT _c of superconductors starting from the linearized Eliashberg equations without using any cutoff parameters or a Coulomb pseudopotential. Explicit calculation ofT _c for a simple model leads to Morel, Anderson and McMillan's^1,2 expression thereby allowing for a physical interpretation of the commonly used approximation for the Coulombpseudopotential.     

Gravitational lensing and rotation curve

Based on the geodesic equation in a static spherically symmetric metric we discuss the rotation curve and gravitational lensing. The rotation curve determines one function in the metric without assuming Einstein’s equations. Then lensing is considered in the weak field approximation of general relativity. From the null geodesics we derive the lensing equation. The gravitational potential U(r) which determines the lensing is directly give by the rotation curve U(r) = −v ²(r). This allows to test general relativity on the scale of galaxies where dark matter is relevant.     

Peculiarities of the correlation functions, X-ray and neutron scattering in BaTiO3

Based on molecular-dynamics (MD) simulations, we have calculated the static and dynamic correlation functions in a BaTiO₃ crystal. The static correlation functions have been used to study the peculiarities of diffuse scattering in barium titanate showing the experimentally observed anomalous planes. Based on time-dependent pair correlation functions, we have calculated the phonon spectra of BaTiO₃ and studied the central peak of inelastic scattering. The phonon frequencies calculated by the MD method agree well with those obtained previously in the quasi-harmonic approximation. We show that the central peak of inelastic scattering is associated mainly with the soft optic mode and has the same symmetry. The large anisotropy in the displacements of atoms in the soft mode allows the presence of peculiarities in both X-ray scattering and EXAFS spectroscopy to be explained. The characteristic shape of the EXAFS spectra is shown to be explained by the quasi-one-dimensional motion of the oxygen ions in the cubic lattice of BaTiO₃. Our calculation of triple correlation functions shows that the titanium atom in the described model oscillates around the cubic cell center. Explaining the experimental data that have caused disagreement about the nature of the phase transition in BaTiO₃ using the developed model gives grounds to treat the phase transition in barium titanate as a displacive one.     

Atomic Model Calculations of Gain Saturation in the 46.9 nm Line of Ne‐like Ar

The gain saturation in the 46.9 nm line of the Ar⁺⁸ laser is analyzed using an atomic kinetics code. The dependence of the gain (G) on the electron kinetic temperature (T_e) in the region (50 ‐150 eV) is calculated in the quasi steady‐state approximation for the different values of the electron density (N_e) and the plasma radius (r_pl). The influence of radiat on trapping, ion random and mean velocities, Stark line broadening and refraction losses on the gain saturation is taken into consideration. For r_pl = 150‐600 μm, the amplplication (G > 0 cm^‐1) exists in the large temperature/density domain (T_e = 60‐150 eV, N_e = 0.5‐10 × 10¹⁸ cm^‐3). However, the value G_s ∼ 1.4 cm^‐1 required for the gain saturation at the typical plasma length L_pl ∼ 15 cm is reached in the extremely narrow density regions at the high temperatures. The saturation is reached for r_pl = 600 μm at T^s_e = 150 eV in the region N^s_e = 1.8‐2 × 10¹⁸ cm ^‐3, for r_pl = 300 μm at T^s_e = 125 eV and N^s_e = 2.5‐3 × 10¹⁸ cm^‐3, and for r_pl = 150 μm at T^s_e = 110 eV and N^s_e = 3‐4 × 10¹⁸ cm^‐3. The broadest density region (N^s_e = 2 ‐8 × 10¹⁸ cm^‐3) is predicted for the narrowest column (r_pl = 150 μm) at the highest temperature (T^s_e = 150 eV). The operation in the broadest density region N^s_e, should make easier achievement of the gain saturation in the experiments.     

Between Poisson and GUE Statistics: Role of the Breit–Wigner Width

We consider the spectral statistics of the superposition of a random diagonal matrix and a GUE matrix. By means of two alternative superanalytic approaches, the coset method and the graded eigenvalue method, we derive the two-level correlation functionX₂(r) and the number varianceΣ²(r). The graded eigenvalue approach leads to an expression forX₂(r) which is valid for all values of the parameterλgoverning the strength of the GUE admixture on the unfolded scale. A new twofold integration representation is found which can be easily evaluated numerically. Forλ?1 the Breit–Wigner widthΓ₁measured in units of the mean level spacingDis much larger than unity. In this limit, closed analytical expressions forX₂(r) andΣ²(r) can be derived by (i) evaluating the double integral perturbatively or (ii) anab initioperturbative calculation employing the coset method. The instructive comparison between both approaches reveals that random fluctuations ofΓ₁manifest themselves in modifications of the spectral statistics. The energy scale which determines the deviation of the statistical properties from GUE behavior is given by. This is rigorously shown and discussed in great detail. The Breit–WignerΓ₁width itself governs the approach to the Poisson limit forr→∞. Our analytical findings are confirmed by numerical simulations of an ensemble of 500×500 matrices, which demonstrate the universal validity of our results after proper unfolding.     

Ferromagnetism of the electron gas

The ground-state energy of the ferromagnetic electron gas is calculated for the relative polarizationζ=0−1 and the interelectron separationr _s =5−12. The method consists in describing the electron gas approximately by a quadratic boson Hamiltonian, and contains the random-phase approximation as a special case. Numerical studies show that in both the random-phase and the present approximations the paramagnetic state has the lowest energy: the energy increases withζ for all values ofr _s considered. In the present approximation instabilities are found to occur forr _s above a critical value, due to exchange processes of finite momentum transfers. Forζ=0 this critical value ofr _s is 9.4; it decreases with increasingζ. However, the fully-polarized state (ζ=1), which lies above the rest, is always stable. The conclusions are as follows: (1) Forr _s <9.4 the electron gas is paramagnetic. (2) Atr _s =9.4 it goes over to the fully-polarized ferromagnetic state. (3) This phase transition requires an energy absorption of 0.03 rydberg per electron. (4) The fully-polarized state is not obtainable as the limitζ→1.     

Exact short time dynamics for steeply repulsive potentials

The autocorrelation functions for the force on a particle, the velocity of a particle and the transverse momentum flux are studied for the power law potential v(r)=ε(σr)^ν (soft spheres). The latter two correlation functions characterize the Green–Kubo expressions for the self-diffusion coefficient and shear viscosity. The short-time dynamics is calculated exactly as a function of ν. The dynamics is characterized by a universal scaling function S(τ), where τ=t/τ_ν and τ_ν is the mean time to traverse the core of the potential divided by ν. In the limit of asymptotically large ν this scaling function leads to delta function in time contributions in the correlation functions for the force and momentum flux. It is shown that this singular limit agrees with the special Green–Kubo representation for hard-sphere transport coefficients. The domain of the scaling law is investigated by comparison with recent results from molecular dynamics simulation for this potential.