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Article
Self-interaction Error of Local Density Functionals for Alkali-halide Dissociation
Chemical Physics Letters
  • Anthony D. Dutoi, University of California, Berkeley
  • Martin Head-Gordon, University of California, Berkeley
Document Type
Article
Department
Chemistry
DOI
10.1016/j.cplett.2006.02.025
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.
Citation Information
Anthony D. Dutoi and Martin Head-Gordon. "Self-interaction Error of Local Density Functionals for Alkali-halide Dissociation" Chemical Physics Letters Vol. 422 Iss. 1--3 (2006) p. 230 - 233 ISSN: 0009-2614
Available at: http://works.bepress.com/anthony-dutoi/69/