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Computer Simulations of Molecules and Condensed Matter : From Electronic Structures to Molecular
About this item
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.
Number of Pages: 263
Series Title: Peking University-world Scientific Advanced Physics
Publisher: World Scientific Pub Co Inc
Author: Xin-zheng Li & En-ge Wang
Street Date: March 19, 2018
Item Number (DPCI): 248-67-6763
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