| Autor: |
Takeshita TY; Mercedes-Benz Research and Development North America, Sunnyvale, California 94085, USA., Dou W; Department of Chemistry, University of California Berkeley, Berkeley, California 94720, USA., Smith DGA; The Molecular Sciences Software Institute, Blacksburg, Virginia 24060, USA., de Jong WA; Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA., Baer R; Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel., Neuhauser D; Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095, USA., Rabani E; Department of Chemistry, University of California Berkeley, Berkeley, California 94720, USA. |
| Abstrakt: |
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(N 5 ) to O(N 3 ) (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 10 3 electrons and more. |
