Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations
Abstract
The recently introduced idea of identifying the most important higher-than-doubly excited determinants in the ground-state coupled-cluster (CC) calculations through stochastic configuration interaction Quantum Monte Carlo propagations [J.E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)] is extended to excited electronic states via the equation-of-motion (EOM) CC methodology. The advantages of the new method are illustrated by calculations aimed at recovering the ground- and excited-state energies of the CH+ molecule at the equilibrium and stretched geometries resulting from the EOMCC calculations with a full treatment of singles, doubles, and triples.
- 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; National Science Foundation (NSF)
- OSTI Identifier:
- 1593454
- Grant/Contract Number:
- FG02-01ER15228; CHE-1763371
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 150; Journal Issue: 11; 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, Yuwono, Stephen H., Shen, Jun, and Piecuch, Piotr. Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations. United States: N. p., 2019.
Web. doi:10.1063/1.5090346.
Deustua, J. Emiliano, Yuwono, Stephen H., Shen, Jun, & Piecuch, Piotr. Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations. United States. https://doi.org/10.1063/1.5090346
Deustua, J. Emiliano, Yuwono, Stephen H., Shen, Jun, and Piecuch, Piotr. Fri .
"Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations". United States. https://doi.org/10.1063/1.5090346. https://www.osti.gov/servlets/purl/1593454.
@article{osti_1593454,
title = {Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations},
author = {Deustua, J. Emiliano and Yuwono, Stephen H. and Shen, Jun and Piecuch, Piotr},
abstractNote = {The recently introduced idea of identifying the most important higher-than-doubly excited determinants in the ground-state coupled-cluster (CC) calculations through stochastic configuration interaction Quantum Monte Carlo propagations [J.E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017)] is extended to excited electronic states via the equation-of-motion (EOM) CC methodology. The advantages of the new method are illustrated by calculations aimed at recovering the ground- and excited-state energies of the CH+ molecule at the equilibrium and stretched geometries resulting from the EOMCC calculations with a full treatment of singles, doubles, and triples.},
doi = {10.1063/1.5090346},
journal = {Journal of Chemical Physics},
number = 11,
volume = 150,
place = {United States},
year = {Fri Mar 15 00:00:00 EDT 2019},
month = {Fri Mar 15 00:00:00 EDT 2019}
}
Web of Science
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