Long-range-short-range separation of the electron-electron interaction in density-functional theory
In: ISSN: 1050-2947 ; EISSN: 1094-1622, 2004
Online
academicJournal
Zugriff:
International audience ; By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be efficiently calculated by traditional wave function methods, while the short-range part can be handled by a density functional. The analysis of this functional with respect to the range of the associated interaction reveals that, in the limit of a very short-range interaction, the short-range exchange-correlation energy can be expressed as a simple local functional of the on-top pair density and its first derivatives. This provides an explanation for the accuracy of the local density approximation (LDA) for the short-range functional. Moreover, this analysis leads also to new simple approximations for the short-range exchange and correlation energies improving the LDA.
Titel: |
Long-range-short-range separation of the electron-electron interaction in density-functional theory
|
---|---|
Autor/in / Beteiligte Person: | Toulouse, Julien ; Colonna, Francois ; Savin, Andreas ; Laboratoire de chimie théorique (LCT) ; Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS) |
Link: | |
Zeitschrift: | ISSN: 1050-2947 ; EISSN: 1094-1622, 2004 |
Veröffentlichung: | HAL CCSD ; American Physical Society, 2004 |
Medientyp: | academicJournal |
ISSN: | 1050-2947 |
DOI: | 10.1103/PhysRevA.70.062505 |
Schlagwort: |
|
Sonstiges: |
|