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physics.chem-ph2012
Expeditious Stochastic Calculation of Random-Phase Approximation Energies for Thousands of Electrons in 3 Dimensions
Daniel Neuhauser, Eran Rabani, Roi Baer
A fast method is developed for calculating the Random-Phase-Approximation (RPA) correlation energy for density functional theory. The correlation energy is given by a trace over a…
physics.chem-ph2012
Expeditious stochastic approach for MP2 energies in large electronic systems
Daniel Neuhauser, Eran Rabani, Roi Baer
A fast stochastic method for calculating the 2nd order Møller-Plesset (MP2) correction to the correlation energy of large systems of electrons is presented. The approach is based o…