Interatomic force constants including the DFT-D dispersion contribution

Benoit Van Troeye, Marc Torrent, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

44 Citations (Scopus)

Abstract

Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been validated with respect to frozen phonons, and applied on materials where weak cohesive forces play a major role, i.e., argon, graphite, benzene, etc. We show that these dispersive contributions have to be considered to properly reproduce the experimental vibrational properties of these materials, although the lattice parameter change, coming from the ground-state relaxation with the proper functional, induces the most important change with respect to a treatment without dispersion corrections. In the current implementation, the contribution of these dispersion corrections to the dynamical matrices (with a number of elements that is proportional to the square of the number of atoms) has only a cubic scaling with the number of atoms. In practice, the overload with respect to density-functional calculations is small, making this methodology promising to study vibrational properties of large dispersive systems.

Original languageEnglish
Article number144304
JournalPhysical Review B
Volume93
Issue number14
DOIs
Publication statusPublished - 20 Apr 2016
Externally publishedYes

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