Wang, Enge (peking Univ, China) Li, Xin-zheng (peking Univ, China) Computer simulations of molecules and condensed matters: from electronic structures to molecular dynamics 9789813230446

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Автор: Wang, Enge (peking Univ, China) Li, Xin-zheng (peking Univ, China)
Название: Computer simulations of molecules and condensed matters: from electronic structures to molecular dynamics
ISBN: 9789813230446
Издательство: World Scientific Publishing
Классификация:

Материалы / Состояния вещества

ISBN-10: 9813230444
Обложка/Формат: Hardcover
Страницы: 280
Вес: 0.54 кг.
Дата издания: 18.03.2018
Серия: Peking university-world scientific advanced physics series
Язык: English
Размер: 158 x 235 x 20
Читательская аудитория: Tertiary education (us: college)
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Поставляется из: Англии
Описание: 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 Feynmans 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.

Computer simulations of molecules and condensed matters: from electronic structures to molecular dynamics, Wang, Enge (peking Univ, China) Li, Xin-zheng (peking Univ, China)