487 citations · 3.2k across the 72 of their papers we have counts for
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Sublinear scaling for time-dependent stochastic density functional theory
Yi Gao, Daniel Neuhauser, Roi Baer +1
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlati…
Deviations from piecewise linearity in the solid-state limit with approximate density functionals
Vojtěch Vlček, Helen R. Eisenberg, Gerd Steinle-Neumann +2
In exact density functional theory (DFT) the total ground-state energy is a series of linear segments between integer electron points, a condition known as "piecewise linearity". D…
Embedded fragment stochastic density functional theory
Daniel Neuhauser, Roi Baer, Eran Rabani
We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact…
Breaking the theoretical scaling limit for predicting quasi-particle energies: The stochastic GW approach
Daniel Neuhauser, Yi Gao, Christopher Arntsen +3
We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbit…