Hellmann-Feynman Forces within the DFT+U in Wannier functions basis
arXiv:1411.3867 · doi:10.1088/0953-8984/27/32/325602
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.
6 pages, 1 figure Added references, Corrected typos and Revised section 3, results unchanged
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Cited by in corpus (5)
- Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
- Orbital-resolved DFT+U for molecules and solids
- Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
- Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
- Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene