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Semiclassical nonadiabatic molecular dynamics = theory and simulation with and without classical trajectories /

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Semiclassical nonadiabatic molecular dynamics/ by Chaoyuan Zhu.
Reminder of title:	theory and simulation with and without classical trajectories /
Author:	Zhu, Chaoyuan.
Published:	Singapore :Springer Nature Singapore : : 2024.,
Description:	xi, 274 p. :ill. (chiefly col.), digital ; : 24 cm.;
Contained By:	Springer Nature eBook
Subject:	Molecular dynamics. -
Online resource:	https://doi.org/10.1007/978-981-97-4296-7
ISBN:	9789819742967

Semiclassical nonadiabatic molecular dynamics = theory and simulation with and without classical trajectories /
Zhu, Chaoyuan.

Semiclassical nonadiabatic molecular dynamicstheory and simulation with and without classical trajectories /[electronic resource] :by Chaoyuan Zhu. - Singapore :Springer Nature Singapore :2024. - xi, 274 p. :ill. (chiefly col.), digital ;24 cm. - Challenges and advances in computational chemistry and physics,v. 382542-4483 ;. - Challenges and advances in computational chemistry and physics ;v.14..

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

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.

ISBN: 9789819742967

Standard No.: 10.1007/978-981-97-4296-7doiSubjects--Topical Terms:

580431
Molecular dynamics.

LC Class. No.: QD461

Dewey Class. No.: 541.394

Semiclassical nonadiabatic molecular dynamics = theory and simulation with and without classical trajectories /
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