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arXiv · 1403.6297

Construction of the B88 exchange-energy functional in two dimensions

J. G. Vilhena·E. Rasanen·M. A. L. Marques·S. Pittalis
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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.

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J. G. Vilhena, E. Rasanen, M. A. L. Marques, S. Pittalis. 2014-03-25. Construction of the B88 exchange-energy functional in two dimensions. https://arxiv.org/abs/1403.6297

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