Computer simulations of molecules and condensed matter : from electronic structures to molecular dynamics

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Tác giả: Xinzheng Li, En-Ge Wang

Ngôn ngữ: eng

ISBN-13: 978-9813230446

ISBN-10: 9813230444

Ký hiệu phân loại: 530.410113 States of matter

Thông tin xuất bản: New Jersey : World Scientific, 2018

Mô tả vật lý: xv, 263 pages : , illustrations (some color) ; , 24 cm.

Bộ sưu tập: Khoa học tự nhiên

ID: 157466

"This book provides a 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 aim to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they face in their research"-- Provided by publisher.
Includes bibliographical references and index.
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