Time-Dependent Density Functional Theory: Nonadiabatic Molecular Dynamics - Hardcover

Hardcover

ISBN 10: 9814968420 ISBN 13: 9789814968423

Publisher: Jenny Stanford Publishing, 2022

Synopsis

In recent decades, time-dependent density functional theory has been developed for computing excited-state properties of large-scale systems to high accuracy in biomolecules and nanomaterials, especially for ab initio nonadiabatic molecular dynamic simulations. It is therefore regarded as a most unique efficient method to do accurate simulation for large complex systems.

This book compiles and details cutting-edge research in quantum chemistry and chemical physics from interdisciplinary groups from Japan, China, South Korea, the United States, Hong Kong, and Taiwan. These groups are developing excited-state dynamics methods involving conical intersections and intersystem crossings for large complex systems. Edited by Chaoyuan Zhu, a prominent chemical physics researcher, this book will appeal to anyone involved in molecular dynamics and spectroscopy, photochemistry, biochemistry, and materials chemistry research.

About this title

About the Author

Chaoyuan Zhu obtained his first doctorate from the Institute of Nuclear Research, Academia Sinica, China, in 1990 and his second doctorate from the Institute for Molecular Science, Japan, in 1993. Currently he is a full professor in the Department of Applied Chemistry, National Chiao Tung University, Taiwan. Prof. Zhu has been working on theoretical chemistry method development and simulation for excited-state molecular dynamics and spectroscopy. His current interests are focused on simple and accurate semiclassical treatments for ab initio nonadiabatic molecular dynamic simulations with the use of time-dependent density functional theory.

Edition details

• Publisher: Jenny Stanford Publishing
• Publication date: 2022
• Language: English
• ISBN 10: 9814968420
• ISBN 13: 9789814968423
• Binding: Hardcover
• Edition number: 1
• Number of pages: 504
• Editor: Zhu Chaoyuan