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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.
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
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
Nonadiabatic Dynamics Simulations on the Excited States of Carbon-Related Materials with Time-Dependent Density Functional Theory
Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory as a Method of Choice for Nonadiabatic Molecular Dynamics
Conformationally Controlled Photochemistry Studied by Trajectory Surface Hopping
Generalized Trajectory-Based Surface-Hopping Nonadiabatic Dynamics with Time-Dependent Density Functional Theory: Methodologies and Applications
Multistate Nonadiabatic Molecular Dynamics: The Role of Conical Intersection between the Excited States
Excited Carrier Dynamics in Condensed Matter Systems Investigated by ab initio Nonadiabatic Molecular Dynamics
Time-Dependent Density Matrix Renormalization Group for Quantum Chemistry
Spin-Flip TDDFT for Photochemistry
Phase Space Mapping Theory for Nonadiabatic Quantum Molecular Dynamics
Global Switch Trajectory Surface Hopping Dynamics in the Framework of Time-Dependent Density Functional Theory