Skip to main content
eScholarship
Open Access Publications from the University of California

Stochastic resolution of identity second-order Matsubara Green's function theory.

  • Author(s): Takeshita, Tyler Y
  • Dou, Wenjie
  • Smith, Daniel GA
  • de Jong, Wibe A
  • Baer, Roi
  • Neuhauser, Daniel
  • Rabani, Eran
  • et al.

Published Web Location

https://doi.org/10.1063/1.5108840
Abstract

We develop a stochastic resolution of identity representation to the second-order Matsubara Green's function (sRI-GF2) theory. Using a stochastic resolution of the Coulomb integrals, the second order Born self-energy in GF2 is decoupled and reduced to matrix products/contractions, which reduces the computational cost from O(N5) to O(N3) (with N being the number of atomic orbitals). The current approach can be viewed as an extension to our previous work on stochastic resolution of identity second order Møller-Plesset perturbation theory [T. Y. Takeshita et al., J. Chem. Theory Comput. 13, 4605 (2017)] and offers an alternative to previous stochastic GF2 formulations [D. Neuhauser et al., J. Chem. Theory Comput. 13, 5396 (2017)]. We show that sRI-GF2 recovers the deterministic GF2 results for small systems, is computationally faster than deterministic GF2 for N > 80, and is a practical approach to describe weak correlations in systems with 103 electrons and more.

Main Content
Current View