We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Many-electron self-interaction error in approximate density functionals.
- Authors
Mori-Sánchez, Paula; Cohen, Aron J; Yang, Weitao
- Abstract
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.
- Publication
The Journal of chemical physics, 2006, Vol 125, Issue 20, p201102
- ISSN
0021-9606
- Publication type
Journal Article
- DOI
10.1063/1.2403848