ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
We have analyzed the nonlocal contribution A(1) = ∇1 · ∇2G(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.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560300726
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