Tampere University of Technology

TUTCRIS Research Portal

Toward an All-Around Semilocal Potential for Electronic Exchange

Research output: Contribution to journalArticleScientificpeer-review

Details

Original languageEnglish
Pages (from-to)3664-3670
Number of pages7
JournalJournal of Chemical Theory and Computation
Volume6
Issue number12
DOIs
Publication statusPublished - Dec 2010
Externally publishedYes
Publication typeA1 Journal article-refereed

Abstract

We test local and semilocal approximations of the exchange potential for a variety of systems including atoms, molecules, and atomic chains. In particular, we focus on a recent universal extension of the Becke-Johnson exchange potential [Rasanen, E.; Pittalis, S.; Proetto, C. R. J. Chem. Phys. 2010, 132, 044112]. It is shown that when this potential is used together with the Becke-Roussel approximation to the Slater potential [Becke, A. D.; Roussel, M. R. Phys. Rev. A 1989, 39, 3761-3767], a good overall agreement is obtained with experimental and numerically exact results for several systems, and with a moderate computational cost. Thus, this approximation is a very promising candidate in the quest for a simple and all-around semilocal potential.

Keywords

  • DENSITY-FUNCTIONAL THEORY, GENERALIZED-GRADIENT APPROXIMATIONS, COORDINATE-SPACE MODEL, CORRELATION-ENERGY, ACCURATE, POLARIZABILITIES, SYSTEMS, CHAINS, (HYPER)POLARIZABILITIES, POLYACETYLENE