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Exact exchange—correlation potential from low‐order density matrices
Author(s) -
Holas A.,
March N. H.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)61:2<263::aid-qua8>3.0.co;2-u
Subject(s) - order (exchange) , energy density , density functional theory , correlation , mathematics , third order , statistical physics , mathematical physics , physics , quantum mechanics , theoretical physics , geometry , finance , economics , philosophy , theology
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. © 1997 John Wiley & Sons, Inc.