Data di Pubblicazione:
2016
Abstract:
We extend the formulation of density functional perturbation theory to treat nonlocal density functionals, accounting for van der Waals interactions, in a rigorous and efficient way. We provide a general formalism, suitable for any functional in this family, and give specific equations for the most widely used ones. We then study the lattice dynamics of graphite, comparing several nonlocal functionals and the local density approximation, showing that our recent revision of the VV10 functional [R. Sabatini et al., Phys. Rev. B 87, 041108(R) (2013)] gives the best comparison with experiments.
Tipologia CRIS:
01.01 Articolo in rivista
Keywords:
DFT; phonons; vdW
Elenco autori:
DE GIRONCOLI, STEFANO MARIA
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