Range-separated stochastic resolution of identity: Formulation and application to second-order Green's function theory

Wenjie Dou, Ming Chen, Tyler Y. Takeshita, Roi Baer, Daniel Neuhauser, Eran Rabani

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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(N3) 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.

Original languageAmerican English
Article number074113
JournalJournal of Chemical Physics
Issue number7
StatePublished - 21 Aug 2020

Bibliographical note

Funding Information:
D.N. and E.R. are grateful for support from the Center for Computational Study of Excited State Phenomena in Energy Materials (C2SEPEM) at the Lawrence Berkeley National Laboratory, which is funded by the U.S. Department of Energy, Office of Science, Basic energy Sciences, Materials Sciences and Engineering Division under Contract No. DEAC02-05CH11231 as part of the Computational Materials Sciences Program. R.B. is grateful for support from the U.S.–Israel Binational Science Foundation (Grant No. BSF-2020602). The resources of the National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility operated under Contract No. DE-AC02-05CH11231, are greatly acknowledged.

Publisher Copyright:
© 2020 Author(s).


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