57 citations · 231 across the 16 of their papers we have counts for
18 papers · 1 filter
Electronic correlations and dynamical screening with ab initio quantum embedding
Chia-Nan Yeh, Francesco Petocchi, Alexander Hampel +4
First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an eff…
Constrained Random Phase Approximation: the spectral method
Merzuk Kaltak, Alexander Hampel, Martin Schlipf +3
We present a constrained Random Phase Approximation (cRPA) method, termed spectral cRPA (s-cRPA), and compare it to established cRPA approaches for Scandium and Copper by varying t…
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+…
Conductivity of infinite-layer NdNiO as a probe of spectator bands
Harrison LaBollita, Alexander Hampel, Jonathan Karp +2
Using a density-functional theory plus dynamical mean-field theory methodology, we compute the many-body electronic structure and optical conductivity of NdNiO under the infl…
Orbital polarization, charge transfer, and fluorescence in reduced valence nickelates
M. R. Norman, A. S. Botana, J. Karp +6
This paper presents a simple formalism for calculating X-ray absorption (XAS) and resonant inelastic x-ray scattering (RIXS) that has as input orbital-resolved density of states fr…