Skip to Main Content (Press Enter)

Logo CNR
  • ×
  • Home
  • People
  • Outputs
  • Organizations
  • Expertise & Skills

UNI-FIND
Logo CNR

|

UNI-FIND

cnr.it
  • ×
  • Home
  • People
  • Outputs
  • Organizations
  • Expertise & Skills
  1. Outputs

Phonons in nonlocal van derWaals density functional theory

Academic Article
Publication Date:
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.
Iris type:
01.01 Articolo in rivista
Keywords:
DFT; phonons; vdW
List of contributors:
DE GIRONCOLI, STEFANO MARIA
Handle:
https://iris.cnr.it/handle/20.500.14243/423955
Published in:
PHYSICAL REVIEW. B
Journal
  • Use of cookies

Powered by VIVO | Designed by Cineca | 26.5.0.0 | Sorgente dati: PREPROD (Ribaltamento disabilitato)