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关于水的“金标准”机器学习势的现状报告。

A Status Report on "Gold Standard" Machine-Learned Potentials for Water.

作者信息

Yu Qi, Qu Chen, Houston Paul L, Nandi Apurba, Pandey Priyanka, Conte Riccardo, Bowman Joel M

机构信息

Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States.

Independent Researcher, Toronto, Ontario M9B 0E3, Canada.

出版信息

J Phys Chem Lett. 2023 Sep 14;14(36):8077-8087. doi: 10.1021/acs.jpclett.3c01791. Epub 2023 Sep 1.

Abstract

Owing to the central importance of water to life as well as its unusual properties, potentials for water have been the subject of extensive research over the past 50 years. Recently, five potentials based on different machine learning approaches have been reported that are at or near the "gold standard" CCSD(T) level of theory. The development of such high-level potentials enables efficient and accurate simulations of water systems using classical and quantum dynamical approaches. This Perspective serves as a status report of these potentials, focusing on their methodology and applications to water systems across different phases. Their performances on the energies of gas phase water clusters, as well as condensed phase structural and dynamical properties, are discussed.

摘要

由于水对生命至关重要且具有独特性质,在过去50年里,水的势能一直是广泛研究的主题。最近,基于不同机器学习方法的五种势能已被报道,它们达到或接近理论的“金标准”CCSD(T)水平。此类高水平势能的发展使得使用经典和量子动力学方法对水系统进行高效且准确的模拟成为可能。本展望作为这些势能的现状报告,重点关注其方法以及在不同相的水系统中的应用。讨论了它们在气相水团簇能量以及凝聚相结构和动力学性质方面的表现。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/d09a/10510435/257ec9943662/jz3c01791_0001.jpg

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