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Construction of the B88 Exchange-Energy Functional in Two Dimensions

Abstract : We construct a generalized-gradient approximation for the exchange-energy density of finite two-dimensional systems. Guided by nonempirical 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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Submitted on : Wednesday, October 9, 2019 - 11:47:59 AM
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J. G. Vilhena, E. Rasanen, Miguel A. L. Marques, S. Pittalis. Construction of the B88 Exchange-Energy Functional in Two Dimensions. Journal of Chemical Theory and Computation, American Chemical Society, 2014, 10, pp.1837-1842. ⟨10.1021/ct4010728⟩. ⟨hal-02309434⟩



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