COMPUTER SIMULATIONS OF MOLECULES AND CONDENSED MATTER: From Electronic Structures to Molecular Dynamics (Peking University-world Scientific Advanced Physics, 3, Band 3) - Hardcover

Li Xin-Zheng

Hardcover

ISBN 10: 9813230444 ISBN 13: 9789813230446

Verlag: World Scientific, 2018

Inhaltsangabe

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.

Details zur Ausgabe

• Verlag: World Scientific
• Erscheinungsdatum: 2018
• Sprache: Englisch
• ISBN 10: 9813230444
• ISBN 13: 9789813230446
• Einband: Gebundene Ausgabe
• Anzahl der Seiten: 280
• Kontakt zum Hersteller: preigu GmbH & Co. KG; mail@preigu.de; ; Lengericher Landstr. 19; Osnabrück; Niedersachsen; 49078; Deutschland