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Construction of the B88 exchange-energy functional in two dimensions

Authors: J. Vilhena, E. Rasanen, M.A.L. Marques, and S. Pittalis

Ref.: J. Chem. Theory Comput. 10, 1837-1842 (2014)

Abstract: We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by non-empirical principles, we include the proper small-gradient limit and the proper tail for the exchange-hole potential. The observed performance is superior to that of the two-dimensional local-density approximation, which underlines the usefulness of the approach in practical applications.

Citations: 16 (Google scholar)

DOI: 10.1021/ct4010728

URL: arxiv.org

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Bibtex:

@article{Vilhena_2014,
	doi = {10.1021/ct4010728},
	url = {https://doi.org/10.1021%2Fct4010728},
	year = 2014,
	month = {apr},
	publisher = {American Chemical Society ({ACS})},
	volume = {10},
	number = {5},
	pages = {1837--1842},
	author = {J. G. Vilhena and E. Räsänen and M. A. L. Marques and S. Pittalis},
	title = {Construction of the B88 Exchange-Energy Functional in Two Dimensions},
	journal = {Journal of Chemical Theory and Computation}
}