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Toward an all-around semilocal potential for electronic exchange

M. Oliveira, E. Räsänen, S. Pittalis, M. Marques

Journal of Chemical Theory and Computation, 6, 3664–3670, (2010)

DOI: 10.1021/ct100448x

Download: BibTEX

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 [Räsänen, 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. A1989, 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.

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{"type":"article", "name":"m.oliveira201012", "author":"M. Oliveira and E. Räsänen and S. Pittalis and M. Marques", "title":"Toward an allaround semilocal potential for electronic exchange", "journal":"Journal of Chemical Theory and Computation", "volume":"6", "OPTnumber":"12", "OPTmonth":"12", "year":"2010", "OPTpages":"3664–3670", "OPTnote":"", "OPTkey":"approximation; chemical calculations; ionization; molecules; polarizability", "DOI":"10.1021/ct100448x"}
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