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portada Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics (Peking University-World Scientific Advanced Physics Series) (in English)
Type
Physical Book
Publisher
Author
Year
2018
Language
English
Pages
280
Format
Hardcover
ISBN13
9789813230446
Categories

Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics (Peking University-World Scientific Advanced Physics Series) (in English)

Xin-Zheng Li; En-Ge Wang (Author) · Wspc · Hardcover

Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics (Peking University-World Scientific Advanced Physics Series) (in English) - Xin-Zheng Li; En-Ge Wang

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Synopsis "Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics (Peking University-World Scientific Advanced Physics Series) (in English)"

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. Readership: Researchers in computational condensed matter physics.

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