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Nonlocal energy density functionals: Models plus some exact general results
Author(s) -
March N. H.
Publication year - 2003
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.10130
Subject(s) - cusp (singularity) , density functional theory , physics , order (exchange) , quantum , ground state , energy (signal processing) , energy density , quantum mechanics , mathematical physics , statistical physics , mathematics , theoretical physics , geometry , finance , economics
Holas and March (Phys Rev 1995 A51, 2040) gave a formally exact expression for the force −∂V xc ( r )/∂ r associated with the exchange‐correlation potential V xc ( r ) of density functional theory. This forged a precise link between first‐ and second‐order density matrices and V xc ( r ). Here models are presented in which these low‐order matrices can be related to the ground‐state electron density. This allows nonlocal energy density functionals to be constructed within the framework of such models. Finally, results emerging from these models have led to the derivation of some exact “nuclear cusp” relations for exchange and correlation energy densities in molecules, clusters, and condensed phases. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003