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

Abstract

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. Finally, 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.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Michigan State Univ., East Lansing, MI (United States)
Publication Date:
Research Org.:
Michigan State Univ., East Lansing, MI (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1593391
Alternate Identifier(s):
OSTI ID: 1478133
Grant/Contract Number:  
FG02-01ER15228
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 149; Journal Issue: 15; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Deustua, J. Emiliano, Magoulas, Ilias, Shen, Jun, and Piecuch, Piotr. Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions. United States: N. p., 2018. Web. doi:10.1063/1.5055769.
Deustua, J. Emiliano, Magoulas, Ilias, Shen, Jun, & Piecuch, Piotr. Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions. United States. doi:10.1063/1.5055769.
Deustua, J. Emiliano, Magoulas, Ilias, Shen, Jun, and Piecuch, Piotr. Sun . "Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions". United States. doi:10.1063/1.5055769. https://www.osti.gov/servlets/purl/1593391.
@article{osti_1593391,
title = {Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions},
author = {Deustua, J. Emiliano and Magoulas, Ilias and Shen, Jun and Piecuch, Piotr},
abstractNote = {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. Finally, 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.},
doi = {10.1063/1.5055769},
journal = {Journal of Chemical Physics},
number = 15,
volume = 149,
place = {United States},
year = {2018},
month = {10}
}

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Cited by: 5 works
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