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cond-mat.str-el2026
Towards a unified first-principles-based description of VO using DFT+DMFT with bond-centered orbitals
Peter Mlkvik, Nicola A. Spaldin, Claude Ederer
We present a combined density-functional theory and dynamical mean-field theory (DFT+DMFT) study of the full structural phase space of rutile-based vanadium dioxide (VO), inclu…
cond-mat.str-el2025
Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
Alberto Carta, Iurii Timrov, Peter Mlkvik +2
Several methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+…
cond-mat.str-el2025
Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
Alberto Carta, Anwesha Panda, Claude Ederer
Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the…