Ab-initio molecular deformation barriers using auxiliary-field quantum Monte Carlo with application to the inversion barrier of water

Roi Baer

doi:10.1016/S0009-2614(00)00578-9

Ab-initio molecular deformation barriers using auxiliary-field quantum Monte Carlo with application to the inversion barrier of water

Roi Baer^*

^*Corresponding author for this work

Institute of Chemistry

Research output: Contribution to journal › Article › peer-review

9 Scopus citations

Abstract

The shifted-contour auxiliary field Monte Carlo method applied within a plane waves and pseudopotential framework is shown capable of computing accurate molecular deformation barriers. The inversion barrier of water is used as a test case. A method of correlated sampling is extremely useful for deriving highly accurate barriers. The inversion barrier height is determined to be 1.37 eV with a statistical error bar of ±0.01 eV. Recent high-level ab initio results are within the error bars. Several theoretical and methodological issues are discussed.

Original language	English
Pages (from-to)	101-107
Number of pages	7
Journal	Chemical Physics Letters
Volume	324
Issue number	1-3
DOIs	https://doi.org/10.1016/S0009-2614(00)00578-9
State	Published - 30 Jun 2000

Bibliographical note

Funding Information:
This work was supported by Israel Science Foundation founded by the Israel Academy of Sciences and Humanities. I gratefully thank D. Neuhauser, S. Shaik, R. Kosloff and A. Ben Shaul for their help and encouragement.

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abstract = "The shifted-contour auxiliary field Monte Carlo method applied within a plane waves and pseudopotential framework is shown capable of computing accurate molecular deformation barriers. The inversion barrier of water is used as a test case. A method of correlated sampling is extremely useful for deriving highly accurate barriers. The inversion barrier height is determined to be 1.37 eV with a statistical error bar of ±0.01 eV. Recent high-level ab initio results are within the error bars. Several theoretical and methodological issues are discussed.",

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Ab-initio molecular deformation barriers using auxiliary-field quantum Monte Carlo with application to the inversion barrier of water

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