Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics - Couverture rigide

Livre 3 sur 10: Peking University-World Scientific Advanced Physics Series

Li, Xin-zheng; Wang, Enge

 
9789813230446: Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics
Couverture rigide
ISBN 10 : 9813230444 ISBN 13 : 9789813230446
Editeur : World Scientific Publishing Co Pte Ltd, 2018

Synopsis

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.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

Éditeur
World Scientific Publishing Co Pte Ltd
Date d'édition
2018
Langue
anglais
ISBN 10 
9813230444
ISBN 13 
9789813230446
Reliure
Relié
Nombre de pages
280
Coordonnées du fabricant
non disponible
Personne responsable
gpsr@libri.de
gpsr@libri.de

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