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A nonlocal correlation energy density functional from a Coulomb hole model
Author(s) -
Filatov Michael,
Thiel Walter
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)62:6<603::aid-qua4>3.0.co;2-#
Subject(s) - coulomb , density functional theory , physics , energy (signal processing) , correlation , energy functional , statistical physics , hybrid functional , quantum electrodynamics , quantum mechanics , mathematics , electron , geometry
A nonlocal correlation energy density functional based on the approximation of a model Coulomb hole is presented. The functional is constructed to describe both the homogeneous electron gas and nonuniform systems. In the nonuniform case, the functional satisfies all uniform, as well as most nonuniform, coordinate‐scaling constraints. The numerical results for the homogeneous electron gas and for atoms He through Ar compare favorably with those of other correlation functionals. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 603–616, 1997