Time-Dependent Density Functional Theory - Nonadiabatic Molecular Dynamics

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.

Product details

• Assisted by: Chaoyuan Zhu (Editor)
• Publisher: Jenny Stanford Publishing
• Languages: English
• Product format: Hardback
• Released: 29.12.2022
• EAN: 9789814968423
• ISBN: 978-981-4968-42-3
• No. of pages: 520
• Dimensions: 157 mm x 235 mm x 32 mm
• Weight: 896 g
• Subject: Natural sciences, medicine, IT, technology > Chemistry > Theoretical chemistry