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arXiv · 1411.3867

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

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

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D. Novoselov, Dm. M. Korotin, V. I. Anisimov. 2014-11-14. Hellmann-Feynman Forces within the DFT+U in Wannier functions basis. https://doi.org/10.1088/0953-8984/27/32/325602

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