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:
An approximate relation between the static-density response function and the fukui function is used to develop a perturbation approach within the framework of density functional theory. It is shown that the approximate relation describes correctly the equivalence between the representation of the energy in terms of the electronic density and the external potential, and the representation in terms of the number of electrons and the external potential. The perturbation scheme is applied to calculate the first and second order corrections to the energy of a two-electron atom. The results show that the present approach incorporates part of the correlation energy.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560340812
