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The nonlocal correlation function G (1,2) in density functional theory
Author(s) -
Sierraalta Aníabal,
Ludeña Eduardo V.
Publication year - 1986
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.560300726
Subject(s) - kinetic energy , statistical physics , simple (philosophy) , density functional theory , correlation , energy (signal processing) , physics , correlation function (quantum field theory) , term (time) , function (biology) , order (exchange) , quantum mechanics , mathematics , geometry , philosophy , epistemology , finance , evolutionary biology , dielectric , economics , biology
We have analyzed the nonlocal contribution A (1) = ∇ 1 · ∇ 2 G (1,2)| 2→1 to the kinetic energy density term for a few representative atomic systems in order to gain some insight into the factors which are responsible for the occurrence of shell structure. We have advanced a method for obtaining the nonlocal correlation function G (1,2) once A (1) is known. We discuss simple analytic approximations to A (1) and hence to G (1,2) which could be used for the construction of an energy density functional based on ρ.