1st Edition

Time-Dependent Density Functional Theory Nonadiabatic Molecular Dynamics

Edited By Chaoyuan Zhu Copyright 2023
    520 Pages 91 Color & 96 B/W Illustrations
    by Jenny Stanford Publishing

    520 Pages 91 Color & 96 B/W Illustrations
    by Jenny Stanford Publishing

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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 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.

    1. Intersystem Crossing Reaction for Fluorescent 10-Methyl-9(10H)-Acridone via Dioxetanone Intermediates: On-the-Fly Nonadiabatic ONIOM Molecular Dynamics with Particle Mesh Ewald Method and Thermodynamics Simulations

    Tatsuhiro Murakami and Shinkoh Nanbu

    2. On-the-Fly Excited-State Molecular Dynamics Study Based on Spin-Flip Time-Dependent Density Functional Theory Approach: Photo-Branching Reaction of Stilbene and Stilbene Derivatives

    Tetsuya Taketsugu et al.

    3. Nonadiabatic Dynamics Simulations on the Excited States of Carbon-Related Materials with Time-Dependent Density Functional Theory

    Shunwei Chen, Naeem Ullah, and Ruiqin Zhang

    4. Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory as a Method of Choice for Nonadiabatic Molecular Dynamics

    Seunghoon Lee et al.

    5. Conformationally Controlled Photochemistry Studied by Trajectory Surface Hopping

    Enrico Tapavicza

    6. Generalized Trajectory-Based Surface-Hopping Nonadiabatic Dynamics with Time-Dependent Density Functional Theory: Methodologies and Applications

    Wen-Kai Chen, Xiang-Yang Liu, and Ganglong Cui

    7. Multistate Nonadiabatic Molecular Dynamics: The Role of Conical Intersection between the Excited States

    Panwang Zhou and Keli Han

    8. Excited Carrier Dynamics in Condensed Matter Systems Investigated by ab initio Nonadiabatic Molecular Dynamics

    Qijing Zheng et al.

    9. Time-Dependent Density Matrix Renormalization Group for Quantum Chemistry

    Xiaoyu Xie, Yao Yao, and Haibo Ma

    10. Spin-Flip TDDFT for Photochemistry

    John M. Herbert and Aniket Mandal

    11. Phase Space Mapping Theory for Nonadiabatic Quantum Molecular Dynamics

    Baihua Wu, Xin He, and Jian Liu

    12. Global Switch Trajectory Surface Hopping Dynamics in the Framework of Time-Dependent Density Functional Theory

    Ling Yue and Chaoyuan 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 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.