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. 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:
-
- 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). Chemical Sciences, Geosciences, and Biosciences Division
- OSTI Identifier:
- 1593391
- Alternate Identifier(s):
- OSTI ID: 1478133; OSTI ID: 1593399
- 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. https://doi.org/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. https://doi.org/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. 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 = {Sun Oct 21 00:00:00 EDT 2018},
month = {Sun Oct 21 00:00:00 EDT 2018}
}
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