745 citations · 3.1k across the 46 of their papers we have counts for
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Density functional theory plus dynamical mean field theory within the framework of linear combination of numerical atomic orbitals: Formulation and benchmarks
Xin Qu, Peng Xu, Rusong Li +3
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in…
Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation
Maria Hellgren, Fabio Caruso, Daniel R. Rohr +4
We investigate static correlation and delocalization errors in the self-consistent GW and random-phase approximation (RPA) by studying molecular dissociation of the H_2 and LiH mol…
Density-functional Theory for f electron Systems: the α-γ Phase Transition in Cerium
Marco Casadei, Xinguo Ren, Patrick Rinke +2
The isostructural α-γ phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid function…
LDA+DMFT computation of the electronic spectrum of NiO
X. Ren, I. Leonov, G. Keller +3
The electronic spectrum, energy gap and local magnetic moment of paramagnetic NiO are computed by using the local density approximation plus dynamical mean-field theory (LDA+DMFT).…