20 citations · 61 across the 9 of their papers we have counts for
3 papers · 1 filter
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+…
Incorporating static intersite correlation effects in vanadium dioxide through DFT
Lea Haas, Peter Mlkvik, Nicola A. Spaldin +1
We analyze the effects on the structural and electronic properties of vanadium dioxide (VO) of adding an empirical inter-atomic potential within the density-functional theory$+…
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…