128 citations · 1.2k across the 43 of their papers we have counts for
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cond-mat.mtrl-sci2020
Combining density functional theories to correctly describe the energy, lattice structure and electronic density of functional oxide perovskites
Kiel T. Williams, Lucas K. Wagner, Claudio Cazorla +1
Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to underst…
cond-mat.str-el2020★ 1 cited
Density driven correlations in ensemble density functional theory: insights from simple excitations in atoms
Tim Gould, Stefano Pittalis
Ensemble density functional theory extends the usual Kohn-Sham machinery to quantum state ensembles involving ground- and excited states. Recent work by the authors [Phys. Rev. Let…