Semiclassical Nonadiabatic Molecular Dynamics

Theory and Simulation with and without Classical Trajectories

Chaoyuan Zhu (Autor)

Buch | Hardcover

274 Seiten

2024 | 2024 ed.
Springer Verlag, Singapore
978-981-97-4295-0 (ISBN)

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This book shows how to derive the simple and accurate semiclassical methods analytically and its applications to excited-state molecular dynamics and spectroscopy simulation with and without classical trajectories. It consists of eight chapters demonstrating interesting conical and intersystem-driven photochemical processes in complex systems targeting on large-scale ab initio direct nonadiabatic molecular dynamics. It also includes two chapters dealing with time-independent and time-dependent nonadiabatic molecular dynamics and clarifies the underline principle of Born–Oppenheimer approximation associated with coherence/decoherence quantum effects that have a wide range of applications in photochemistry and photophysics. This book is interesting and useful to a wide readership in the various fields of basic quantum chemistry and physics associated with large-scale excited-state simulation of nonadiabatic molecular dynamics and spectroscopy.

Chaoyuan Zhu obtained his first doctorate from Institute of Nuclear Research Academia Sinica in China in 1990 and his second doctorate from Institute for Molecular Science in Japan in 1993. He was at Institute for Molecular Science, Japan, as an assistant professor from 1993 to 2002. He spent about three years at University of Minnesota, USA, from 2002 to 2005. Then, he joined the faculty at Department of Applied Chemistry, National Chiao-Tung University, Taiwan, in the fall of 2005 and has become the full professor since 2011. He has been working on development theoretical chemistry method and simulation for excited-state molecular dynamics and spectroscopy, and his current interests are focusing on simple and accurate semiclassical treatments for nonoadiabatic interference, nonoadiabatic coherence/decohernce, and nonoadiabatic tunneling quantum effects and its applications to photochemical dynamics and spectroscopy involving complex bio-molecule and material systems.

Introduction.- Exact Semiclassical Mechanics.- Approximation Semiclassical Mechanics.

Erscheinungsdatum	27.08.2024
Reihe/Serie	Challenges and Advances in Computational Chemistry and Physics
Zusatzinfo	124 Illustrations, color; 3 Illustrations, black and white
Verlagsort	Singapore
Sprache	englisch
Maße	155 x 235 mm
Themenwelt	Naturwissenschaften ► Chemie ► Analytische Chemie
	Naturwissenschaften ► Chemie ► Physikalische Chemie
	Naturwissenschaften ► Physik / Astronomie
Schlagworte	Born-Oppenheimer Approximation • Classical Trajectories • Conical Intersections • electronically excited states • Intersystem Crossings • Large-system molecular dynamics • Molecular dynamics and spectroscopy • Molecular Dynamics Simulation • Nonadiabatic Molecular Dynamics • photochemistry • Potential energy surfaces • Semiclassical methods
ISBN-10	981-97-4295-1 / 9819742951
ISBN-13	978-981-97-4295-0 / 9789819742950
Zustand	Neuware