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

被引:12
|
作者
Yu, Qi [1 ,2 ]
Qu, Chen
Houston, Paul L. [5 ,6 ]
Nandi, Apurba [1 ,2 ,3 ]
Pandey, Priyanka [1 ,2 ]
Conte, Riccardo [4 ]
Bowman, Joel M. [1 ,2 ]
机构
[1] Emory Univ, Dept Chem, Atlanta, GA 30322 USA
[2] Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
[3] Univ Luxembourg, Dept Phys & Mat Sci, L-1511 Luxembourg, Luxembourg
[4] Univ Milan, Dipartimento Chim, I-20133 Milan, Italy
[5] Cornell Univ, Dept Chem & Chem Biol, Ithaca, NY 14853 USA
[6] Georgia Inst Technol, Dept Chem & Biochem, Atlanta, GA 30332 USA
来源
JOURNAL OF PHYSICAL CHEMISTRY LETTERS | 2023年 / 14卷 / 36期
关键词
AB-INITIO; SELF-DIFFUSION; ENERGY SURFACE; LIQUID WATER; QUANTUM; DYNAMICS; SIMULATIONS; CHEMISTRY; BREAKING; CLUSTERS;
D O I
10.1021/acs.jpclett.3c01791
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:8077 / 8087
页数:11
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