Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics
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A01=Enge Wang
A01=Xin-zheng Li
Author_Enge Wang
Author_Xin-zheng Li
Category=PHF
Electronic Structures
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eq_isMigrated=1
eq_isMigrated=2
eq_nobargain
eq_non-fiction
eq_science
First-Principle
Molecular Dynamics
Path-Integral
Product details
- ISBN 9789813230446
- Publication Date: 08 Mar 2018
- Publisher: World Scientific Publishing Co Pte Ltd
- Publication City/Country: SG
- Product Form: Hardback
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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.
