Authors
John P Perdew, Alex Zunger
Publication date
1981/5/15
Journal
Physical review B
Volume
23
Issue
10
Pages
5048
Publisher
American Physical Society
Description
The exact density functional for the ground-state energy is strictly self-interaction-free (ie, orbitals demonstrably do not self-interact), but many approximations to it, including the local-spin-density (LSD) approximation for exchange and correlation, are not. We present two related methods for the self-interaction correction (SIC) of any density functional for the energy; correction of the self-consistent one-electron potenial follows naturally from the variational principle. Both methods are sanctioned by the Hohenberg-Kohn theorem. Although the first method introduces an orbital-dependent single-particle potential, the second involves a local potential as in the Kohn-Sham scheme. We apply the first method to LSD and show that it properly conserves the number content of the exchange-correlation hole, while substantially improving the description of its shape. We apply this method to a number of physical problems …
Total citations
Scholar articles
JP Perdew, A Zunger - Physical review B, 1981