Machine Learning Nonadiabatic Dynamics: Eliminating Phase Freedom of Nonadiabatic Couplings with the State-Intraction State-Averaged Spin-Restricted Ensemble-Referenced Kohn-Sham Approach

Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have gained recognition for their integration into mixed quantum-classical (MQC) methods, such as trajectory surface hopping (...

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Hauptverfasser:	Moon, Sung Wook, Willow, Soohaeng Yoo, Park, Tae Hyeon, Min, Seung Kyu, Myung, Chang Woo
Format:	Artikel
Sprache:	eng
Schlagworte:	Computer Science - Learning Physics - Chemical Physics
Online-Zugang:	Volltext bestellen
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