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

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

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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