English

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

Strongly Correlated Electrons 2015-09-02 v2

Abstract

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

Keywords

Cite

@article{arxiv.1411.3867,
  title  = {Hellmann-Feynman Forces within the DFT+U in Wannier functions basis},
  author = {D. Novoselov and Dm. M. Korotin and V. I. Anisimov},
  journal= {arXiv preprint arXiv:1411.3867},
  year   = {2015}
}

Comments

6 pages, 1 figure Added references, Corrected typos and Revised section 3, results unchanged

R2 v1 2026-06-22T06:58:54.589Z