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Toward an all-round semi-local potential for the electronic exchange

Authors: M.J.T. Oliveira, Esa Räsänen, Stefano Pittalis, and M.A.L. Marques

Ref.: J. Chem. Theory Comput. 6, 3664-3670 (2010)

Abstract: We test local and semi-local density functionals for the electronic exchange 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. 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-round semi-local potential.

Citations: 17 (Google scholar)

DOI: 10.1021/ct100448x

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Bibtex:

@article{Oliveira_2010,
	doi = {10.1021/ct100448x},
	url = {https://doi.org/10.1021%2Fct100448x},
	year = 2010,
	month = {nov},
	publisher = {American Chemical Society ({ACS})},
	volume = {6},
	number = {12},
	pages = {3664--3670},
	author = {Micael J. T. Oliveira and Esa Räsänen and Stefano Pittalis and Miguel A. L. Marques},
	title = {Toward an All-Around Semilocal Potential for Electronic Exchange},
	journal = {Journal of Chemical Theory and Computation}
}