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COMPUTER SIMULATIONS OF MOLECULES AND CONDENSED MATTER: Peking University-world Scientific Advanced Physics Series

Autor Xin-Zheng Li & En-Ge Wang
en Limba Engleză Hardback – 18 ian 2018
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.
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Specificații

ISBN-13: 9789813230446
ISBN-10: 9813230444
Pagini: 280
Dimensiuni: 157 x 235 x 20 mm
Greutate: 0.56 kg
Editura: World Scientific
Seria Peking University-world Scientific Advanced Physics Series