Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics Hardback
Part of the Peking University-world Scientific Advanced Physics Series series
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.
- Format: Hardback
- Pages: 280 pages
- Publisher: World Scientific Publishing Co Pte Ltd
- Publication Date: 08/03/2018
- Category: States of matter
- ISBN: 9789813230446