Accurate barrier heights using diffusion Monte Carlo
Abstract
Fixed node diffusion Monte Carlo (DMC) has been performed on a test set of forward and reverse barrier heights for 19 non-hydrogen-transfer reactions, and the nodal error has been assessed. The DMC results are robust to changes in the nodal surface, as assessed by using different mean-field techniques to generate single determinant wave functions. Using these single determinant nodal surfaces, DMC results in errors of 1.5(1) kcal/mol on barrier heights. Using the large data set of DMC energies, we attempted to find good descriptors of the fixed node error in this study. It does not correlate with a number of descriptors including change in density but does show some correlation with the gap between the highest occupied and lowest unoccupied orbital energies in the mean-field calculation.
- Authors:
-
- Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States). Dept. of Physics
- Publication Date:
- Research Org.:
- Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1535305
- Grant/Contract Number:
- SC0008692
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 146; Journal Issue: 12; 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; chemistry; physics
Citation Formats
Krongchon, Kittithat, Busemeyer, Brian, and Wagner, Lucas K. Accurate barrier heights using diffusion Monte Carlo. United States: N. p., 2017.
Web. doi:10.1063/1.4979059.
Krongchon, Kittithat, Busemeyer, Brian, & Wagner, Lucas K. Accurate barrier heights using diffusion Monte Carlo. United States. doi:10.1063/1.4979059.
Krongchon, Kittithat, Busemeyer, Brian, and Wagner, Lucas K. Wed .
"Accurate barrier heights using diffusion Monte Carlo". United States. doi:10.1063/1.4979059. https://www.osti.gov/servlets/purl/1535305.
@article{osti_1535305,
title = {Accurate barrier heights using diffusion Monte Carlo},
author = {Krongchon, Kittithat and Busemeyer, Brian and Wagner, Lucas K.},
abstractNote = {Fixed node diffusion Monte Carlo (DMC) has been performed on a test set of forward and reverse barrier heights for 19 non-hydrogen-transfer reactions, and the nodal error has been assessed. The DMC results are robust to changes in the nodal surface, as assessed by using different mean-field techniques to generate single determinant wave functions. Using these single determinant nodal surfaces, DMC results in errors of 1.5(1) kcal/mol on barrier heights. Using the large data set of DMC energies, we attempted to find good descriptors of the fixed node error in this study. It does not correlate with a number of descriptors including change in density but does show some correlation with the gap between the highest occupied and lowest unoccupied orbital energies in the mean-field calculation.},
doi = {10.1063/1.4979059},
journal = {Journal of Chemical Physics},
number = 12,
volume = 146,
place = {United States},
year = {2017},
month = {3}
}
Web of Science
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