Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics (Hardcover)

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.

General

Imprint:	World Scientific Publishing Co Pte Ltd
Country of origin:	Singapore
Series:	Peking University-world Scientific Advanced Physics Series, 3
Release date:	March 2018
First published:	2018
Authors:	Xin-Zheng Li • Enge Wang
Dimensions:	158 x 235 x 20mm (L x W x T)
Format:	Hardcover
Pages:	280
ISBN-13:	978-981-3230-44-6
Categories:	Books > Science & Mathematics > Physics > States of matter > General
LSN:	981-3230-44-4
Barcode:	9789813230446

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