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

Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics PDF
By:Wang Enge,Li Xin-zheng
Published on 2018-01-17 by World Scientific

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. Contents: Introduction to Computer Simulations of Molecules and Condensed MatterQuantum Chemistry Methods and Density-Functional TheoryPseudopotentials, Full Potential, and Basis SetsMany-Body Green's Function Theory and the GW ApproximationMolecular DynamicsExtension of Molecular Dynamics, Enhanced Sampling and the Free-Energy CalculationsQuantum Nuclear EffectsAppendices: Useful Mathematical RelationsExpansion of a Non-Local FunctionThe Brillouin-Zone IntegrationThe Frequency IntegrationReferencesAcknowledgements Readership: Researchers in computational condensed matter physics. Keywords: Electronic Structures;First-Principle;Molecular Dynamics;Path-IntegralReview: Key Features: Elaboration on a framework of concepts based on the authors' research experiencesIllustrations of methods ranging from electronic structures to molecular dynamicsDetailed explanation of the path-integral method

This Book was ranked at 25 by Google Books for keyword Condensed Matter.

Book ID of Computer Simulations Of Molecules And Condensed Matter: From Electronic Structures To Molecular Dynamics's Books is QNFKDwAAQBAJ, Book which was written byWang Enge,Li Xin-zhenghave ETAG "1JqW7coThP8"

Book which was published by World Scientific since 2018-01-17 have ISBNs, ISBN 13 Code is 9789813230460 and ISBN 10 Code is 9813230460

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

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

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

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

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