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

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 Added by Dmitry Novoselov
 Publication date 2014
  fields Physics
and research's language is English




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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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