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arXiv:cond-mat/0403050 · Physical Review B

Pair-distribution functions of the two-dimensional electron gas

Paola Gori‐Giorgi, Saverio Moroni, Giovanni B. Bachelet

Published Sep 8, 2004• 54 citations

Abstract

Based on its known exact properties and a new set of extensive fixed-node reptation quantum Monte Carlo simulations (both with and without backflow correlations, which in this case turn out to yield negligible improvements), we propose an analytical representation of (i) the spin-summed pair-distribution function and (ii) the spin-resolved potential energy of the ideal two-dimensional interacting electron gas for a wide range of electron densities and spin polarization, plus (iii) the spin-resolved pair-distribution function of the unpolarized gas. These formulas provide an accurate reference for quantities previously not available in analytic form, and may be relevant to semiconductor heterostructures and quantum dots both directly, in terms of phase diagram and spin susceptibility, and indirectly, as key ingredients for the construction of new two-dimensional spin density functionals, beyond the local approximation.

DOI: 10.1103/physrevb.70.115102

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We present a numerical calculation for the static spin-symmetric and spin-antisymmetric local-field factors as a function of density in a two-dimensional (2D) unpolarized electron liquid. We use a recent analytical expression for the spin-resolved pair distribution function of a 2D electron liquid based on quantum Monte Carlo simulation data and accurate correlation energy as input to construct the local-field factors from the fluctuation-dissipation theorem. We obtain good agreement with data from quantum Monte Carlo studies of the 2D electron liquid over an extensive range of density.

Variational and fixed-node Green's-function Monte Carlo calculations have been performed to find the ground-state properties of the two-dimensional electron gas in the density range 1\ensuremath{\le}

{r}_{s}

\ensuremath{\le}100. Our calculations predict a Wigner crystallization at the density

{r}_{s}

\ensuremath{\simeq}37\ifmmode\pm\else\textpm\fi{}5. The electron system is found to be in the normal- (paramagnetic) fluid state below the transition density, but the fully polarized state is very close in energy. We have tabulated the values of pair distribution function g(r), the static structure factor S(k), and the momentum distribution n(k) at several densities of interest both in the normal and the polarized phases. An estimate of the spin susceptibility \ensuremath{\chi} is also given.

Based on exact limits and quantum Monte Carlo simulations, we obtain, at any density and spin polarization, an accurate estimate for the energy of a modified homogeneous electron gas where electrons repel each other only with a long-range Coulombic tail. This allows us to construct an analytic local-spin-density exchange-correlation functional appropriate to new, multideterminantal versions of the density functional theory, where quantum chemistry and approximate exchange-correlation functionals are combined to optimally describe both long- and short-range electron correlations.

We report a theoretical study on the spin-resolved pair-correlation functions gσσ′(r) of a two-dimensional electron gas having arbitrary spin polarization ζ by including the dynamics of exchange-correlations within the dynamical self-consistent mean-field theory of Hasegawa and Shimizu. The calculated g↑↑(r), g↓↓(r) and g↑↓(r) exhibit a nice agreement with the recent quantum Monte Carlo simulation data of Gori-Giorgi et al. However, the agreement for the minority spin correlation function g↓↓(r) decreases with increase in ζ and/or decrease in electron density. Nevertheless, the spin-summed correlation function remains close to the simulation data.

We have studied the spin-polarized three-dimensional homogeneous electron gas using the diffusion quantum Monte Carlo method, with trial wave functions including backflow and three-body correlations in the Jastrow factor, and we have used twist averaging to reduce finite-size effects. Calculations of the pair-correlation function, including the on-top pair density, as well as the structure factor and the total energy, are reported for systems of 118 electrons in the density range

{r}_{\mathrm{s}}=0.5

--20 a.u., and for spin polarizations of 0, 0.34, 0.66, and 1. We consider the spin resolution of the pair-correlation function and structure factor, and the energy of spin polarization. We show that a control variate method can reduce the variance when twist averaging, and we have achieved higher accuracy and lower noise than earlier quantum Monte Carlo studies.