PAIR-DISTRIBUTION FUNCTION AND ITS COUPLING-CONSTANT AVERAGE FOR THE SPIN-POLARIZED ELECTRON-GAS
PAIR-DISTRIBUTION FUNCTION AND ITS COUPLING-CONSTANT AVERAGE FOR THE SPIN-POLARIZED ELECTRON-GAS
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DOI：
10.1103/physrevb.46.12947
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发表时间：
1992-11-15
影响因子：
3.7
通讯作者：
WANG, Y
中科院分区：
文献类型：
--
作者：
PERDEW, JP;WANG, Y
对分布函数g描述了电子之间的物理关联，而它对耦合常数的平均GBAR产生了交换关联能量。前者通过g=(1-a0偏导数/偏导数a0)GBAR得到，其中a0是玻尔半径。我们给出了在实空间中均匀分布的GBAR(从而g)的解析表示。具有密度参数r(S)和自旋极化Zeta的电子气。这个表达式具有以下吸引人的特点：(1)除了我们倾向于忽略的振荡外，仅交换贡献被精确地处理。(2)关联贡献在高密度(r(S)-->；0)和无振荡长程(R-->；无穷)范围内是正确的。(3)在短程(R-->；0)范围内，数值和尖点被正确地描述。(4)考虑了归一化和能量积分。计算结果与Ceperley的量子蒙特卡罗计算得到的对分布函数g相吻合。对于平行和反平行自旋关联的贡献，以及在高有限密度下的长程振荡，也给出了估计。
The pair-distribution function g describes physical correlations between electrons, while its average gBAR over coupling constant generates the exchange-correlation energy. The former is found from the latter by g = (1 - a0 partial derivative/partial derivative a0)gBAR where a0 is the Bohr radius. We present an analytic representation of gBAR (and hence g) in real space for a uniform. electron gas with density parameter r(s) and spin polarization zeta. This expression has the following attractive features: (1) The exchange-only contribution is treated exactly, apart from oscillations we prefer to ignore. (2) The correlation contribution is correct in the high-density (r(s) --> 0) and nonoscillatory long-range (R --> infinity) limits. (3) The value and cusp are properly described in the short-range (R --> 0) limit. (4) The normalization and energy integrals are respected. The result is found to agree with the pair-distribution function g from Ceperley's quantum Monte Carlo calculation. Estimates are also given for the separate contributions from parallel and antiparallel spin correlations, and for the long-range oscillations at a high finite density.