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Physically motivated density functionals with improved performances: The modified Perdew–Burke–Ernzerhof model

2002; American Institute of Physics; Volume: 116; Issue: 14 Linguagem: Inglês

10.1063/1.1458927

1520-9032

Carlo Adamo, Vincenzo Barone,

Advanced Condensed Matter Physics

In this paper we propose a modification of the exchange functional introduced by Perdew, Burke, and Ernzerhof, which significantly enlarges the original field of applications. This modification is obtained by a series expansion of the functional, which introduces one additional parameter, but retains all the asymptotic and scaling properties of the original model. The results obtained for structural, thermodynamic, kinetic, and spectroscopic properties are satisfactory and not far from those delivered by the most reliable functionals including heavy parametrization. The way in which the functional is derived and the lack of empirical parameters fitted to specific properties makes the new exchange functional widely applicable, for both quantum chemistry and for condensed-matter physics.