Premium
Exchange‐correlation energies and correlation holes for some two‐ and four‐electron atoms along a nonlinear adiabatic connection in density functional theory
Author(s) -
Pollet R.,
Colonna F.,
Leininger T.,
Stoll H.,
Werner H.J.,
Savin A.
Publication year - 2002
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.10395
Subject(s) - adiabatic process , connection (principal bundle) , electronic correlation , density functional theory , nonlinear system , electron , physics , correlation , quantum , quantum mechanics , atomic physics , mathematics , geometry
The adiabatic connection procedure of density functional theory has been applied to two‐ and four‐electron atomic systems by following a nonlinear path that leads from the noninteracting Kohn–Sham reference system to the physical one. We have calculated the exchange and correlation energies as the interaction strength is increased, as well as the densities of the corresponding correlation holes. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003