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    Understanding Molecular Simulation: From Algorithms to Applications (Computational Science) (Hardback) By (author) Daan Frenkel, By (author) Berend Smit

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    DescriptionUnderstanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: Transition path sampling and diffusive barrier crossing to simulaterare events Dissipative particle dynamic as a course-grained simulation technique Novel schemes to compute the long-ranged forces Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations Multiple-time step algorithms as an alternative for constraints Defects in solids The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.

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  • Full bibliographic data for Understanding Molecular Simulation

    Understanding Molecular Simulation
    From Algorithms to Applications
    Authors and contributors
    By (author) Daan Frenkel, By (author) Berend Smit
    Physical properties
    Format: Hardback
    Number of pages: 664
    Width: 160 mm
    Height: 231 mm
    Thickness: 41 mm
    Weight: 1,021 g
    ISBN 13: 9780122673511
    ISBN 10: 0122673514

    B&T Book Type: NF
    BIC E4L: TEC
    LC subject heading:
    B&T Modifier: Region of Publication: 01
    BISAC V2.8: TEC009010
    Nielsen BookScan Product Class 3: S9.1
    Ingram Subject Code: SE
    B&T General Subject: 710
    B&T Modifier: Academic Level: 02
    B&T Merchandise Category: POD
    B&T Modifier: Text Format: 01
    LC subject heading:
    BIC subject category V2: UGK, TGM
    BISAC V2.8: SCI010000
    BIC subject category V2: PHM
    Warengruppen-Systematik des deutschen Buchhandels: 16780
    BISAC V2.8: COM059000
    BIC subject category V2: MQW
    BISAC V2.8: SCI057000, SCI013050
    LC subject heading:
    B&T Approval Code: A93540000
    BISAC V2.8: SCI040000
    DC22: 539/.6/0113
    LC classification: QD461 .F86 2002
    LC subject heading: ,
    B&T Approval Code: A54401500
    DC22: 539.60113
    LC subject heading: ,
    DC21: 539.60113
    Thema V1.0: TCB, TGM, UGK, PHM
    2, Revised
    Edition statement
    2nd Revised edition
    Elsevier Science Publishing Co Inc
    Imprint name
    Academic Press Inc
    Publication date
    07 November 2001
    Publication City/Country
    San Diego
    Author Information
    Daan Frenkel is based at the FOM Institute for Atomic and Molecular Physics and at the Department of Chemistry, University of Amsterdam. His research has three central themes: prediction of phase behavior of complex liquids, modeling the (hydro) dynamics of colloids and microporous structures, and predicting the rate of activated processes. He was awarded the prestigious Spinoza Prize from the Dutch Research Council in 2000. Berend Smit is Professor at the Department of Chemical Engineering of the Faculty of Science, University of Amsterdam. His research focuses on novel Monte Carlo simulations. Smit applies this technique to problems that are of technological importance, particularly those of interest in chemical engineering.
    Review quote
    ".brilliantly maintains a balance between explaining the physical phenomena and performing computations. Its marvelous writing style invites scientists and students to deepen their knowledge of MD simulations."--ComputingReviews.com, January 11, 2013 "... this book brilliantly lays down the scientific foundations of the simulational approach ..."--Prof. Kurt Binder in Physics World, 1997 "... a treasure. The book is a marvellous mix of just enough formalism with an informal and readable style, sufficient detail to understand methodological advances, appropriate mathematics ..."--Prof. Mark A. Ratner in Physics Today, 1997