Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61988987%3A17310%2F25%3AA2603BJH" target="_blank" >RIV/61988987:17310/25:A2603BJH - isvavai.cz</a>

Result on the web

<a href="https://pubs.aip.org/jcp/article/163/10/104110/3361761/Reproducibility-of-fixed-node-diffusion-Monte" target="_blank" >https://pubs.aip.org/jcp/article/163/10/104110/3361761/Reproducibility-of-fixed-node-diffusion-Monte</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/5.0272974" target="_blank" >10.1063/5.0272974</a>

Result language

angličtina

Original language name

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer

Original language description

Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and molecular properties. Furthermore, its excellent scalability with system complexity and near-perfect utilization of computational power make FN-DMC ideally positioned to leverage new advances in computing to address increasingly complex scientific problems. Even though the method is widely used as a computational gold standard, reproducibility across the numerous FN-DMC code implementations has yet to be demonstrated. This difficulty stems from the diverse array of DMC algorithms and trial wave functions, compounded by the method’s inherent stochastic nature. This study represents a community-wide effort to assess the reproducibility of the method, affirming that yes, FN-DMC is reproducible (when handled with care). Using the water–methane dimer as the canonical test case, we compare results from eleven different FN-DMC codes and show that the approximations to treat the non-locality of pseudopotentials are the primary source of the discrepancies between them. In particular, we demonstrate that, for the same choice of determinantal component in the trial wave function, reliable and reproducible predictions can be achieved by employing the T-move, the determinant locality approximation, or the determinant T-move schemes, while the older locality approximation leads to considerable variability in results. These findings demonstrate that, with appropriate choices of algorithmic details, fixed-node DMC is reproducible across diverse community codes—highlighting the maturity and robustness of the method as a tool for open and reliable computational science.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10301 - Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

Project

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Continuities

O - Projekt operacniho programu

Publication year

2025

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

The Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Volume of the periodical

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Issue of the periodical within the volume

10

Country of publishing house

US - UNITED STATES

Number of pages

24

Pages from-to

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UT code for WoS article

001568235600016

EID of the result in the Scopus database

2-s2.0-105015428723