In:
The Journal of Chemical Physics, AIP Publishing, Vol. 151, No. 4 ( 2019-07-28)
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 & gt; 80, and is a practical approach to describe weak correlations in systems with 103 electrons and more.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
2019
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9