Exchange-Correlation Energies and Correlation Holes for Some Two- and Four-Electron Atoms along a Nonlinear Adiabatic Connection in Density Functional Theory

 R. POLLET,1F. COLONNA,1T. LEININGER,2H. STOLL,3H.-J. WERNER,3A. SAVIN1

 1Laboratoire de Chimie The ́orique (CNRS et Universite ́ Pierre et Marie Curie), Paris, France 

2Laboratoire de Physique Quantique (CNRS et Universite ́ Paul Sabatier), Toulouse, France 

3Institut fu ̈ r Theoretische Chemie (Universita ̈t Stuttgart), Stuttgart, Germany

 Received 28 February 2001; accepted 29 January 2002

 

 ABSTRACT: 

The adiabatic connection procedure of density functional theory hasbeen applied to two- and four-electron atomic systems by following a nonlinear paththat leads from the noninteracting Kohn–Sham reference system to the physical one. Wehave calculated the exchange and correlation energies as the interaction strength isincreased, as well as the densities of the corresponding correlation holes.

 

https://www.lct.jussieu.fr/pagesperso/savin/papers/rodolphe-adia/PolColLeiStoWerSav-03.pdf