487 citations · 3.2k across the 72 of their papers we have counts for
5 papers · 2 filters
Stochastic self-consistent second-order Green's function method for correlation energies of large electronic systems
Daniel Neuhauser, Roi Baer, Dominika Zgid
The second-order Matsubara Green's function method (GF2) is a robust temperature dependent quantum chemistry approach, extending beyond the random-phase approximation. However, til…
A Stochastic Formulation of the Resolution of Identity: Application to Second Order Møller-Plesset Perturbation Theory
Tyler Y. Takeshita, Wibe A. de Jong, Daniel Neuhauser +2
A stochastic orbital approach to the resolution of identity (RI) approximation for 4-index 2-electron electron repulsion integrals (ERIs) is presented. The stochastic RI-ERIs are t…
Minimally-corrected partial atomic charges for non-covalent electrostatic interactions
Rebecca Efrat Hadad, Roi Baer
We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential (ESP) closely mimicking that of the molecule. The PACs are the…
Equilibrium configurations of large nanostructures using the embedded saturated-fragments stochastic density functional theory
Eitam Arnon, Eran Rabani, Daniel Neuhauser +1
An \emph{ab initio} Langevin dynamics approach is developed based on stochastic density functional theory (sDFT) within a new \emph{embedded saturated } \emph{fragment }formalism,…
Simple eigenvalue-self-consistent
Vojtěch Vlček, Roi Baer, Eran Rabani +1
We derive a general form of eigenvalue self-consistency for in the time domain and use it to obtain a simplified postprocessing eigenvalue self-consistency, which we label…