The journal of physical chemistry letters
A Descriptor Is All You Need: Accurate Machine Learning of Nonadiabatic Coupling Vectors.
Jakub Martinka, Lina Zhang, Yi-Fan Hou, Mikołaj Martyka, Jiří Pittner, Mario Barbatti, Pavlo O Dral
Published: 202510.1021/acs.jpclett.5c02810
Abstract
Nonadiabatic couplings (NACs) play a crucial role in modeling photochemical and photophysical processes with methods such as the widely used fewest-switches surface hopping (FSSH). There is, therefore, a strong incentive to machine learn NACs for acc…
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