Time-Dependent Density Functional Theory
Nonadiabatic Molecular Dynamics
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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 almost 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 the 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.
Table of Contents
1. Intersystem Crossing Reaction Dynamics via Dioxetanone Intermediates in Solution
T Murakami and S Nanbu
2. Photo-Branching Reaction Dynamics of Stilbene and Stilbene Derivatives
T Taketsugu et al.
3. Excited-State Decay Dynamics of Carbon-Related Materials
S Chen, N Ullah and R Zhang
4. Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory
C H Choi et al.
5. Conformationally Controlled Photochemistry
6. Generalized Trajectory-Based Surface-Hopping Method and Its Applications
W K Chen, X Y Liu and G Cui
7. Multistate Nonadiabatic Molecular Dynamics
P Zhou and K Han
8. Excited-State Carrier Dynamics in Condensed Matter Systems
J Zhao, et al.
9. Time-Dependent Density Matrix Renormalization Group Method
X Xie, Y Yao and H Ma
10. Spin-Flip Time-Dependent Density Functional Theory
J Herbert and A Mandal
11. Phase Space Mapping Theory for Nonadiabatic Dynamics
B W, X He and Jian Liu
12. Global Switch Trajectory Surface Hopping Dynamics and Its Applications
L Yue and C Zhu
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 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.