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" Computer simulations of molecules and condensed matter : "
Xinzheng Li, En-Ge Wang.
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BL
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| Record Number
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890624
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| Main Entry
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Li, Xinzheng,1978-
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| Title & Author
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Computer simulations of molecules and condensed matter : : from electronic structures to molecular dynamics /\ Xinzheng Li, En-Ge Wang.
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| Publication Statement
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Singapore ;Hackensack, NJ :: World Scientific,, [2018]
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, ©2018
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| Series Statement
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Peking University-World Scientific advance physics series,; vol. 3
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1 online resource.
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| ISBN
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9789813230453
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: 9813230452
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9789813230446
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9813230444
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| Bibliographies/Indexes
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Includes bibliographical references.
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| Contents
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Introduction to computer simulations of molecules and condensed matter -- Quantum chemistry methods and density-functional theory -- Pseudopotentials, full potential, and basis sets -- Many-body Green function theory and the GTV approximation -- Molecular dynamics -- Extension of molecular dynamics, enhanced sampling and the free-energy calculations -- Quantum nuclear effects.
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| Abstract
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"This book provides a 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 aim to help beginning graduate students to set up a framework of the concepts they should know before tackling the physical/chemical problems they face in their research"--
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| Subject
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Condensed matter-- Computer simulation.
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Molecular dynamics-- Computer simulation.
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Condensed matter-- Computer simulation.
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Molecular dynamics-- Computer simulation.
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SCIENCE-- Energy.
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SCIENCE-- Mechanics-- General.
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SCIENCE-- Physics-- General.
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| Dewey Classification
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530.4.10113
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| LC Classification
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QC173.457.C64
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| Added Entry
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Wang, En-Ge,1957-
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