Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules

DiRisio, Ryan J.; Finney, Jacob M.; McCoy, Anne B.

doi:10.1002/wcms.1615

Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules

Journal Article · 22 March 2022 · Wiley Interdisciplinary Reviews: Computational Molecular Science

DOI:https://doi.org/10.1002/wcms.1615· OSTI ID:2424434

DiRisio, Ryan J. ^[1]; Finney, Jacob M. ^[1]; ^[1]

Department of Chemistry University of Washington Seattle Washington USA

Abstract

Diffusion quantum Monte Carlo (DMC) provides a powerful approach for obtaining the ground state energy and wave function of molecules, ions, and molecular clusters. The approach is uniquely well suited for studies of fluxional molecules, which undergo large amplitude vibrational motions even in their ground state. In contrast to the electronic structure problem, where the wave function must be antisymmetric with respect to exchange of any pair of electrons, the wave function for the ground vibrational state is nodeless. This greatly simplifies the application of DMC for vibrational problems. Because there is not a single potential function that can be used to describe the intramolecular and intermolecular interactions in all molecular systems, most methods that are used to describe nuclear quantum effects rely on a carefully chosen zero‐order description of the molecular vibrations. In contrast, DMC calculations can be performed in Cartesian coordinates, making the DMC algorithm easily transferable between different chemical systems. In this contribution, the theory that underlies DMC will be discussed along with important considerations for performing DMC calculations. Extensions for evaluating vibrationally excited states and molecular properties are also discussed. Insights that can be obtained from DMC calculations are illustrated in the context of the protonated water clusters.

This article is categorized under:

Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods

Theoretical and Physical Chemistry > Spectroscopy

Research Organization:: Univ. of Washington, Seattle, WA (United States)

Sponsoring Organization:: USDOE

OSTI ID:: 2424434

Journal Information:: Wiley Interdisciplinary Reviews: Computational Molecular Science, Journal Name: Wiley Interdisciplinary Reviews: Computational Molecular Science Journal Issue: 6 Vol. 12; ISSN 1759-0876

Publisher:: Wiley

Country of Publication:: United States

Language:: English

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