Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics

Xin-zheng Li, Enge Wang (Autoren)

Buch | Hardcover

280 Seiten

2018
World Scientific Publishing Co Pte Ltd (Verlag)
9789813230446 (ISBN)

Infos

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.

Produkt-Details

• Erscheinungsdatum: 14.06.2018
• Reihe/Serie: Peking University-world Scientific Advanced Physics Series ; 3
• Verlagsort: Singapore
• Sprache: englisch
• Themenwelt: Naturwissenschaften ► Physik / Astronomie ► Thermodynamik
• ISBN-13: 9789813230446 / 9789813230446
• Zustand: Neuware