Non-Adiabatic Excited State Molecular Dynamics Methodologies: comparison and convergence

Direct atomistic simulation of nonadiabatic molecular dynamics is a challenging goal that allows important insights into fundamental physical phenomena. A variety of frameworks, ranging from fully quantum treatment of nuclei to semiclassical and mixed quantum–classical approaches, were developed. Th...

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Veröffentlicht in:	The journal of physical chemistry letters 2021-03, Vol.12 (11)
Hauptverfasser:	Freixas, Victor M., White, Alexander James, Nelson, Tammie Renee, Song, Huajing, Makhov, Dmitry V., Shalashilin, Dmitrii, Fernandez-Alberti, S., Tretiak, Sergei
Format:	Artikel
Sprache:	eng
Schlagworte:	INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Online-Zugang:	Volltext
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