Many-electron self-interaction error in approximate density functionals.
Journal Article (Journal Article)
One of the most important challenges in density functional theory (DFT) is the proper description of fractional charge systems relating to the self-interaction error (SIE). Traditionally, the SIE has been formulated as a one-electron problem, which has been addressed in several recent functionals. However, these recent one-electron SIE-free functionals, while greatly improving the description of thermochemistry and reaction barriers in general, still exhibit many of the difficulties associated with SIE. Thus we emphasize the need to surpass this limit and shed light on the many-electron SIE. After identifying the sufficient condition for functionals to be free from SIE, we focus on the symptoms and investigate the performance of most popular functionals. We show that these functionals suffer from many-electron SIE. Finally, we give a SIE classification of density functionals.
Full Text
Duke Authors
Cited Authors
- Mori-Sánchez, P; Cohen, AJ; Yang, W
Published Date
- November 2006
Published In
Volume / Issue
- 125 / 20
Start / End Page
- 201102 -
PubMed ID
- 17144681
Electronic International Standard Serial Number (EISSN)
- 1089-7690
International Standard Serial Number (ISSN)
- 0021-9606
Digital Object Identifier (DOI)
- 10.1063/1.2403848
Language
- eng