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.
Key features:
- Covers research on nonadiabatic molecular dynamic simulation with time-dependent density functional theory and its application on excited-state molecular dynamics and spectroscopy in photochemistry, including exact quantum, semiclassical, and mixed quantum/classical methodologies and simulations
- Includes contributions from several well-known and outstanding scientists worldwide in quantum chemistry, chemical physics, photochemistry, and materials chemistry.
- Illustrated throughout with excellent figures and references to accompany each chapter
