Zhu C. Semiclassical Nonadiabatic Molecular Dynamics. Theory and Simulation 2024

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Zhu C. Semiclassical Nonadiabatic Molecular Dynamics. Theory and Simulation 2024

Textbook in PDF format 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. Introduction Exact Semiclassical Mechanics Approximate Semiclassical Mechanics Time-Independent Nonadiabatic Molecular Dynamics Time-Dependent Nonadiabatic Molecular Dynamics Global Nonadiabatic Switching Algorithm Conical Intersection-Driven Photochemical Processes Intersystem Crossing-Driven Photochemical Processes