COMPUTER SIMULATIONS OF MOLECULES AND CONDENSED MATTER: FROM ELECTRONIC STRUCTURES TO MOLECULAR DYNAMICS (Peking University-world Scientific Advanced Physics, 3) - Hardcover

Xin-zheng Li; En-Ge Wang

Hardcover

ISBN 10: 9813230444 ISBN 13: 9789813230446

Publisher: World Scientific Publishing Co Pte Ltd, 2018

Synopsis

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.

Readership: Researchers in computational condensed matter physics.

Edition details

• Publisher: World Scientific Publishing Co Pte Ltd
• Publication date: 2018
• Language: English
• ISBN 10: 9813230444
• ISBN 13: 9789813230446
• Binding: Hardcover
• Number of pages: 288