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.

A Status Report on "Gold Standard" Machine-Learned Potentials for Water / Q. Yu, C. Qu, P.L. Houston, A. Nandi, P. Pandey, R. Conte, J.M. Bowman. - In: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS. - ISSN 1948-7185. - 14:(2023 Sep 01), pp. 8077-8087. [10.1021/acs.jpclett.3c01791]

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

R. Conte;
2023

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.
Settore CHIM/02 - Chimica Fisica
Settore FIS/03 - Fisica della Materia
   Piano di Sostegno alla Ricerca 2015-2017 - Linea 2 "Dotazione annuale per attività istituzionali" (anno 2021)
   UNIVERSITA' DEGLI STUDI DI MILANO
1-set-2023
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/997248
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