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Hellmann-Feynman Forces within the DFT+U in Wannier functions basis | D. Novoselov
; Dm. M. Korotin
; V.I. Anisimov
; | Date: |
14 Nov 2014 | 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. | Source: | arXiv, 1411.3867 | Services: | Forum | Review | PDF | Favorites |
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