VARIATIONAL MONTE-CARLO STUDY OF THE PARTIALLY POLARIZED ELECTRON-GAS

被引:24
|
作者
PICKETT, WE
BROUGHTON, JQ
机构
[1] Complex Systems Theory Branch, Code 6690, Naval Research Laboratory, Washington
来源
PHYSICAL REVIEW B | 1993年 / 48卷 / 20期
关键词
D O I
10.1103/PhysRevB.48.14859
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The variational Monte Carlo (VMC) method, using Jastrow-Slater (JS) wave functions, is used to study the partially polarized interacting electron gas for densities spanning the range encountered in bulk metals. We concentrate on a spin polarization zeta=0.42 which allows direct comparison of polarized and unpolarized states for a fixed total number of electrons in the simulation supercell. The radial distribution functions g(++)(r), g(__)(r), and g(+_)(r) are given particular attention and compared with a model developed by Perdew and Wang (PW) that satisfies known constraints. At high density the agreement with the PW model is good. At the lower densities (electron-gas parameter r(s)=4-8) there are differences that can be roughly characterized as the PW model giving a somewhat more extended exchange-correlation hole than the VMC calculations. These discrepancies could be due to limitations either of the PW model or of the JS wave functions used here. Both the VMC and PW results are contrasted with the Hartree-Fock result for parallel spins.
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页码:14859 / 14867
页数:9
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