✦ LIBER ✦

Exact exchange—correlation potential from low-order density matrices

✍ Scribed by A. Holas; N. H. March

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 177 KB
Volume: 61
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)61:2<263::aid-qua8>3.0.co;2-u

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✦ Synopsis

Ž

. The local energy equation derived by Dawson and March 1984 following the study of Ž . 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.