Journal
PHYSICAL REVIEW B
Volume 93, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.235120
Keywords
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Funding
- Italian MIUR through PRIN initiative [PRIN 20105ZZTSE]
- Curie@TGCC-CEA through PRACE Project [2011050736]
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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.
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