Accurate barrier heights using diffusion Monte Carlo

Krongchon, Kittithat; Busemeyer, Brian; Wagner, Lucas K.

doi:10.1063/1.4979059

Title: Accurate barrier heights using diffusion Monte Carlo

Journal Article · 29 March 2017 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.4979059 · OSTI ID:1535305

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Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States). Dept. of Physics; DOE/OSTI
Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States). Dept. of Physics

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.

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Research Organization:: Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0008692

OSTI ID:: 1535305

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 146; ISSN 0021-9606

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

Country of Publication:: United States

Language:: English

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Cited By (4)

Singlet–triplet gaps in diradicals obtained with diffusion quantum Monte Carlo using a Slater–Jastrow trial wavefunction with a minimum number of determinants Zhou, Xiaojun; Wang, Fan Physical Chemistry Chemical Physics, Vol. 21, Issue 36 https://doi.org/10.1039/c9cp03045j	journal	January 2019
An efficient hybrid orbital representation for quantum Monte Carlo calculations Luo, Ye; Esler, Kenneth P.; Kent, Paul R. C. The Journal of Chemical Physics, Vol. 149, Issue 8 https://doi.org/10.1063/1.5037094	journal	August 2018
Diffusion quantum Monte Carlo calculations with a recent generation of effective core potentials for ionization potentials and electron affinities Zhou, Xiaojun; Zhao, Hewang; Wang, Ting Physical Review A, Vol. 100, Issue 6 https://doi.org/10.1103/physreva.100.062502	journal	December 2019
An efficient hybrid orbital representation for quantum Monte Carlo calculations Luo, Ye; Esler, Kenneth P.; Kent, Paul R. C. arXiv https://doi.org/10.48550/arxiv.1805.07406	text	January 2018

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