Construction of the B88 Exchange-Energy Functional in Two Dimensions

J. G. Vilhena (1, 2) , E. Rasanen (3) , Miguel A. L. Marques (4) , S. Pittalis (5, 6)

1 ICMM - Instituto de Ciencia de Materiales de Madrid
2 DFTMC - Departamento de Física Teórica de la Materia Condensada [Madrid]
3 Department of Physics [Tampere]
4 ILM - Institut Lumière Matière [Villeurbanne]
5 Istituto di Nanoscienze- CNR
6 Department of Chemistry [Irvine]

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.

Domaines: Chimie; Physique [physics]; Sciences de l'ingénieur [physics]

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, 2014, 10, pp.1837-1842. ⟨10.1021/ct4010728⟩. ⟨hal-02309434⟩