Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions

Deustua, J. Emiliano; Magoulas, Ilias; Shen, Jun; Piecuch, Piotr

doi:10.1063/1.5055769

Title: Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions

Journal Article · Sun Oct 21 00:00:00 EDT 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5055769· OSTI ID:1593391

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Michigan State Univ., East Lansing, MI (United States)

We propose to accelerate convergence toward full configuration interaction (FCI) energetics by using the coupled-cluster approach, in which singly and doubly excited clusters, needed to determine the energy, are iterated in the presence of their three- and four-body counterparts extracted from FCI quantum Monte Carlo (FCIQMC) propagations. Preliminary calculations for the water molecule at the equilibrium and stretched geometries show that we can accurately extrapolate the FCI energetics based on the early stages of FCIQMC propagations.

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Research Organization:: Michigan State Univ., East Lansing, MI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Grant/Contract Number:: FG02-01ER15228

OSTI ID:: 1593391

Alternate ID(s):: OSTI ID: 1478133; OSTI ID: 1593399

Journal Information:: Journal of Chemical Physics, Vol. 149, Issue 15; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 56 works

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Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations Deustua, J. Emiliano; Yuwono, Stephen H.; Shen, Jun The Journal of Chemical Physics, Vol. 150, Issue 11 https://doi.org/10.1063/1.5090346	journal	March 2019
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Quantum Computation of Electronic Transitions using a Variational Quantum Eigensolver Parrish, Robert M.; Hohenstein, Edward G.; McMahon, Peter L. arXiv https://doi.org/10.48550/arxiv.1901.01234	text	January 2019
Accelerating Stochastic Quantum Chemistry Neufeld, Verena A.; Thom, Alex J. W. arXiv https://doi.org/10.48550/arxiv.1910.05210	text	January 2019

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