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Stochastic many-body perturbation theory for electron correlation energies.
- Source :
-
Journal of Chemical Physics . 12/28/2019, Vol. 151 Issue 24, p1-7. 7p. 2 Diagrams, 2 Charts. - Publication Year :
- 2019
-
Abstract
- Treating electron correlation more accurately and efficiently is at the heart of the development of electronic structure methods. In the present work, we explore the use of stochastic approaches to evaluate high-order electron correlation energies, whose conventional computational scaling is unpleasantly steep, being O(Nn+3) with respect to the system size N and the perturbation order n for the Møller-Plesset (MP) series. To this end, starting from Goldstone's time-dependent formulation of ab initio many-body perturbation theory (MBPT), we present a reformulation of MBPT, which naturally leads to a Monte Carlo scheme with O(nN2 + n2N + f(n)) scaling at each step, where f(n) is a function of n depending on the specific numerical scheme. Proof-of-concept calculations demonstrate that the proposed quantum Monte Carlo algorithm successfully extends the previous Monte Carlo approaches for MP2 and MP3 to higher orders by overcoming the factorial scaling problem. For the first time, Goldstone's time-dependent formulation is made useful numerically for electron correlation energies, not only being purely as a theoretical tool. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 151
- Issue :
- 24
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 140974871
- Full Text :
- https://doi.org/10.1063/1.5128719