Exact exchange - Correlation potential from low-order density matrices

被引：0
|
作者：
Holas, A [1 ]
March, NH [1 ]
机构：
[1] UNIV OXFORD,INORGAN CHEM LAB,OXFORD OX1 3QR,ENGLAND
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1997年 / 61卷 / 02期
关键词：
D O I：
10.1002/(SICI)1097-461X(1997)61:2<263::AID-QUA8>3.3.CO;2-W
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The local energy equation derived by Dawson and March (1984) following the study of Cohen and Frishberg (1976) involves the low-order density matrices. Using this equation, a formally exact route is laid down by means of which the exchange-correlation potential of density functional theory can be derived in terms of the third- and lower-order density matrices. An integral equation for an approximate exchange potential is obtained, which may be solved iteratively within the Slater-Kohn-Sham scheme. (C) 1997 John Wiley & Sons, Inc.
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页码：263 / 272
页数：10
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