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Density functional theory via density matrices
Author(s) -
March N. H.
Publication year - 1995
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/qua.560560814
Subject(s) - density matrix , jellium , diagonal , idempotence , density functional theory , matrix (chemical analysis) , order (exchange) , diagonal matrix , computational chemistry , atom (system on chip) , mathematics , chemistry , pure mathematics , quantum mechanics , physics , electron , geometry , quantum , computer science , finance , chromatography , economics , embedded system
Abstract After a short survey of currently available routes for constructing an idempotent firstorder density matrix as a function(al) of its diagonal element, the electron density p ( r ); recent progress will be surveyed with specific reference to the exchange potential in (a) the Be atom and (b) in the jellium and Bardeen models of a metal surface. In both examples the off‐diagonal density matrix is expressed in terms of its diagonal density only. Finally, a brief discussion will be given of the way the exact exchange‐correlation potential can be written in terms of higher‐order density matrices, the idempotency condition on the first‐order density matrix γ now being replaced by the inequality γ 2 < γ. © 1995 John Wiley & Sons, Inc.