A spectral analysis of the correlation energy

Authors
Savin, A Colonna, F
Citation
A. Savin et F. Colonna, A spectral analysis of the correlation energy, J MOL ST-TH, 527, 2000, pp. 121-125
Citations number
10
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
527
Year of publication
2000
Pages
121 - 125
Database
ISI
SICI code
0166-1280(20000804)527:<121:ASAOTC>2.0.ZU;2-F
Abstract
The correlation energy is analyzed using a decomposition into contributions to orbital energies of a non-interacting Hamiltonian (e.g. the Kohn-Sham H amiltonian) by using first-order reduced density matrices. In order to faci litate comparisons a "convolution" is introduced. He and the Be atoms provi de examples. (C) 2000 Elsevier Science B.V. All rights reserved.