Dou Wenjie, Chen Ming, Takeshita Tyler Y, Baer Roi, Neuhauser Daniel, Rabani Eran
Department of Chemistry, University of California Berkeley, Berkeley, California 94720, USA.
Amazon Web Services, East Palo Alto, California 94303, USA.
J Chem Phys. 2020 Aug 21;153(7):074113. doi: 10.1063/5.0015177.
We develop a range-separated stochastic resolution of identity (RS-SRI) approach for the four-index electron repulsion integrals, where the larger terms (above a predefined threshold) are treated using a deterministic RI and the remaining terms are treated using a SRI. The approach is implemented within a second-order Green's function formalism with an improved O(N) scaling with the size of the basis set, N. Moreover, the RS approach greatly reduces the statistical error compared to the full stochastic version [T. Y. Takeshita et al., J. Chem. Phys. 151, 044114 (2019)], resulting in computational speedups of ground and excited state energies of nearly two orders of magnitude, as demonstrated for hydrogen dimer chains and water clusters.
