Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics
Seiten
2018
World Scientific Publishing Co Pte Ltd (Verlag)
978-981-323-044-6 (ISBN)
World Scientific Publishing Co Pte Ltd (Verlag)
978-981-323-044-6 (ISBN)
This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc. As a further extension beyond the standard Born-Oppenheimer molecular dynamics, some simulation techniques for the description of quantum nuclear effects are also covered, based on Feynman's path-integral representation of quantum mechanics. The book aims to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they will face in their research.
| Erscheinungsdatum | 14.06.2018 |
|---|---|
| Reihe/Serie | Peking University-world Scientific Advanced Physics Series ; 3 |
| Verlagsort | Singapore |
| Sprache | englisch |
| Themenwelt | Naturwissenschaften ► Physik / Astronomie ► Thermodynamik |
| ISBN-10 | 981-323-044-4 / 9813230444 |
| ISBN-13 | 978-981-323-044-6 / 9789813230446 |
| Zustand | Neuware |
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