20 citations · 61 across the 9 of their papers we have counts for
5 papers · 1 filter
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…
Hubbard dimer physics and the magnetostructural transition in the correlated cluster material NbCl
Alberto Carta, Peter Mlkvik, Fabian Grahlow +5
We present a combined computational and experimental study of NbCl, a correlated layered material containing Nb trimers, through the lens of competing intra- and interclust…
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…
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+…
Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
Peter Mlkvik, Maximilian E. Merkel, Nicola A. Spaldin +1
We present a combined density-functional theory and single-site dynamical mean-field theory (DMFT) study of vanadium dioxide (VO) using an unconventional set of bond-centered o…