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

Download or read book Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics written by Xin-zheng Li and published by World Scientific. This book was released on 2018-01-18 with total page 280 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.