Hellmann-Feynman forces within the DFT + U in Wannier functions basis

D. Novoselov, Dm M. Korotin, V. I. Anisimov

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)

Abstract

The most general way to describe localized atomic-like electronic states in strongly correlated compounds is to use Wannier functions. In the present paper we continue development of widely-used DFT + U method with the Wannier function basis set and propose a technique to calculate Hubbard contribution to atomic forces. The technique was implemented as a part of plane-waves pseudopotential code Quantum-ESPRESSO and tested on two compounds: charge transfer insulator NiO with cubic crystal structure and correlated metal SrVO3 with perovskite structure.

Original languageEnglish
Article number325602
JournalJournal of Physics Condensed Matter
Volume27
Issue number32
DOIs
Publication statusPublished - 19 Aug 2015
Externally publishedYes

Keywords

  • DFT + U
  • Hellmann-Feynman forces
  • ultrasoft pseudopotential
  • Wannier functions

Fingerprint

Dive into the research topics of 'Hellmann-Feynman forces within the DFT + U in Wannier functions basis'. Together they form a unique fingerprint.

Cite this