title: Hellmann-Feynman forces within the DFT + U in Wannier functions basis.
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.
authors.affiliation: Institute of Metal Physics, S.Kovalevskoy St. 18, 620137 Yekaterinburg, Russia.
authors.forename: D
authors.initials: D
authors.lastname: Novoselov
authors.forename: Dm M
authors.initials: DM
authors.lastname: Korotin
authors.forename: V I
authors.initials: VI
authors.lastname: Anisimov