Time-Dependent Density Functional Theory

Nonadiabatic Molecular Dynamics

Chaoyuan Zhu

• Publisher: Jenny Stanford Publishing
• Year: 2022
• Print ISBN: 9789814968423
• eBook ISBN: 9781000647082
• Edition: 1
• Topic: Physical Sciences
• Subtopic: Industrial & Technical Chemistry

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.

Table of contents

• Cover Page
• Half Title Page
• Title Page
• Copyright Page
• Contents
• Preface
• 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
• 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
• 3 Nonadiabatic Dynamics Simulations on the Excited States of Carbon-Related Materials with Time-Dependent Density Functional Theory
• 4 Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Method of Choice for Nonadiabatic Molecular Dynamics
• 5 Conformationally Controlled Photochemistry Studied by Trajectory Surface Hopping
• 6 Generalized Trajectory-Based Surface-Hopping (GTSH) Nonadiabatic Dynamics with Time-Dependent Density Functional Theory: Methodologies and Applications
• 7 Multistate Nonadiabatic Molecular Dynamics: The Role of Conical Intersection between the Excited States
• 8 Excited Carrier Dynamics in Condensed Matter Systems Investigated by ab initio Nonadiabatic Molecular Dynamics
• 9 Time-Dependent Density Matrix Renormalization Group for Quantum Chemistry
• 10 Spin-Flip TDDFT for Photochemistry
• 11 Phase Space Mapping Theory for Nonadiabatic Quantum Molecular Dynamics
• 12 Global Switch Trajectory Surface Hopping Dynamics in the Framework of Time-Dependent Density Functional Theory
• Index