Self-interaction Error of Local Density Functionals for Alkali-halide Dissociation

Authors

Anthony D. Dutoi, University of California, BerkeleyFollow
Martin Head-Gordon, University of California, Berkeley

Document Type

Article

Publication Title

Chemical Physics Letters

Department

Chemistry

ISSN

0009-2614

Volume

422

Issue

1--3

DOI

10.1016/j.cplett.2006.02.025

First Page

230

Last Page

233

Publication Date

4-1-2006

Abstract

We document the effect of self-interaction error in local density functionals for the dissociation of alkali–halide salts. The dissociated species have energies which are below the sums of atomic energies. There is a dramatic effect on the density itself, leaving unphysical partial charges on the atoms at dissociation. Unlike the cation-dimer paradigm, this manifestation of self interaction occurs in an overall neutral system with an even number of electrons. The reason why salts draw out this error is discussed in terms of electronegativity.

Recommended Citation

Dutoi, A. D., & Head-Gordon, M. (2006). Self-interaction Error of Local Density Functionals for Alkali-halide Dissociation. Chemical Physics Letters, 422(1--3), 230–233. DOI: 10.1016/j.cplett.2006.02.025
https://scholarlycommons.pacific.edu/cop-facarticles/216