Range-Separated Stochastic Resolution of Identity: Formulation and Application to Second Order Green's Function Theory
Abstract
We develop a range-separated stochastic resolution of identity approach for the -index electron repulsion integrals, where the larger terms (above a predefined threshold) are treated using a deterministic resolution of identity and the remaining terms are treated using a stochastic resolution of identity. The approach is implemented within a second-order Greens function formalism with an improved scaling with the size of the basis set, . Moreover, the range-separated approach greatly reduces the statistical error compared to the full stochastic version ({\it J. Chem. Phys.} {\bf 151}, 044144 (2019)), resulting in computational speedups of ground and excited state energies of nearly two orders of magnitude, as demonstrated for hydrogen dimer chains.
Keywords
Cite
@article{arxiv.2005.12338,
title = {Range-Separated Stochastic Resolution of Identity: Formulation and Application to Second Order Green's Function Theory},
author = {Wenjie Dou and Ming Chen and Tyler Y. Takeshita and Roi Baer and Daniel Neuhauser and Eran Rabani},
journal= {arXiv preprint arXiv:2005.12338},
year = {2020}
}