Quantum Monte Carlo investigation of exchange and correlation in silicon

被引：64

作者：

Hood, RQ

Chou, MY

Williamson, AJ

Rajagopal, G

Needs, RJ

Foulkes, WMC

机构：

[1] UNIV CAMBRIDGE,CAVENDISH LAB,CAMBRIDGE CB3 0HE,ENGLAND

[2] UNIV LONDON IMPERIAL COLL SCI TECHNOL & MED,BLACKETT LAB,LONDON SW7 2BZ,ENGLAND

来源：

PHYSICAL REVIEW LETTERS | 1997年 / 78卷 / 17期

关键词：

D O I：

10.1103/PhysRevLett.78.3350

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Realistic many-body wave functions for diamond-structure silicon are constructed for different values of the Coulomb coupling constant. The coupling-constant-integrated pair correlation function, the exchange-correlation hole, and the exchange-correlation energy density are calculated and compared with those obtained from the local density and average density approximations. We draw conclusions about the reasons for the success of the local density approximation and suggest a method for testing the effectiveness of exchange-correlation functionals.

引用

页码：3350 / 3353

页数：4

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