Applying the Monte Carlo Method to Problems of Modeling Stationary States of Quantum Systems by Means of Machine Learning

An overview is presented of recent advances in applying variational, projection, and diffusion Monte Carlo methods (VMC, PMC, and DMC, respectively). The prospects for using the Monte Carlo method to calculate path integrals (PIMC) when modeling molecular systems are also considered. It is emphasized that modern machine learning effectively meets the requirements of parameterizing wave functions of the target space of solutions for a wide range of problems in quantum molecular modeling and functionals of the corresponding observables.

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Publication Details

Journal
Russian Journal of Physical Chemistry A
Published
2025-10-28
DOI
https://doi.org/10.1134/s0036024425702188
Primary Topic
Quantum Computing Algorithms and Architecture
Type
article
Field-Weighted Citation Impact
0.00
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article

Applying the Monte Carlo Method to Problems of Modeling Stationary States of Quantum Systems by Means of Machine Learning

Г. К. Озеров, Dmitry S. Bezrukov, A. K. Pupeza
Russian Journal of Physical Chemistry A
Quantum Computing Algorithms and Architecture
article

Applying the Monte Carlo Method to Problems of Modeling Stationary States of Quantum Systems by Means of Machine Learning

Г. К. Озеров, Dmitry S. Bezrukov, A. K. Pupeza
article en

Abstract

An overview is presented of recent advances in applying variational, projection, and diffusion Monte Carlo methods (VMC, PMC, and DMC, respectively). The prospects for using the Monte Carlo method to calculate path integrals (PIMC) when modeling molecular systems are also considered. It is emphasized that modern machine learning effectively meets the requirements of parameterizing wave functions of the target space of solutions for a wide range of problems in quantum molecular modeling and functionals of the corresponding observables.

Russian Journal of Physical Chemistry AVol. 99(11)
Lomonosov Moscow State University (RU)
Openalex Percentile: Top 83%
Quantum Computing Algorithms and Architecture
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