Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/102376
Title: Hellmann-Feynman forces within the DFT + U in Wannier functions basis
Authors: Novoselov, D.
Korotin, D. M.
Anisimov, V. I.
Issue Date: 2015
Publisher: Institute of Physics Publishing
Citation: Novoselov D. Hellmann-Feynman forces within the DFT + U in Wannier functions basis / D. Novoselov, D. M. Korotin, V. I. Anisimov. — DOI 10.1088/0953-8984/27/32/325602 // Journal of Physics Condensed Matter. — 2015. — Vol. 27. — Iss. 32. — 325602.
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. © 2015 IOP Publishing Ltd.
Keywords: DFT + U
HELLMANN-FEYNMAN FORCES
ULTRASOFT PSEUDOPOTENTIAL
WANNIER FUNCTIONS
CHARGE TRANSFER
CHARGE-TRANSFER INSULATORS
CUBIC CRYSTAL STRUCTURES
DFT + U
HELLMANN-FEYNMAN FORCES
PEROVSKITE STRUCTURES
PSEUDOPOTENTIAL CODES
ULTRASOFT PSEUDOPOTENTIALS
WANNIER FUNCTIONS
CRYSTAL STRUCTURE
URI: http://hdl.handle.net/10995/102376
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 84938151493
PURE ID: 324869
5c820ee0-a5dd-49eb-8aa5-a40c3f9e7847
ISSN: 9538984
DOI: 10.1088/0953-8984/27/32/325602
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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