Time-dependent Density Functional Theory
Nonadiabatic Molecular Dynamics
Taylor & Francis · Print & ebook · December 29, 2022
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.
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- Who it’s for
- A collection of interdisciplinary research on excited-state dynamics methods for large complex systems.
- Genres
- Molecular Modeling, Physical Chemistry, Atomic & Molecular Physics
- Published
- Taylor & Francis, December 29, 2022
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Start with this bookAbout this book
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.
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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.
Excited-State Dynamics
A collection of interdisciplinary research on excited-state dynamics methods for large complex systems.
Come here for
- Research on excited-state dynamics involving conical intersections
- Work on intersystem crossings in large complex systems
Expect
- Quantum chemistry and chemical physics research
- Contributions from groups across East Asia and the United States
Where it sits
| Molecular Modeling | 63% |
|---|---|
| Physical Chemistry | 33% |
| Atomic & Molecular Physics | 29% |
Percentages are BookFrontier’s reading of the book.
Publisher categories
- Chemistry
- Authors
- Chaoyuan Zhu
- Publisher
- Taylor & Francis
- Published
- December 29, 2022
- Format
- Print & ebook
- Reading lane
- Chemistry