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Bridging the Time Scales

Molecular Simulations for the Next Decade

  • Book
  • © 2002

Overview

Editors:
  1. Peter Nielaba

    1. Lehrstuhl für Theoretische Physik Fachbereich Physik, Universität Konstanz, Konstanz, Germany

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  2. Michel Mareschal

    1. CECAM, Ecole Normale Supérieure de Lyon, Lyon Cedex 07, France

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  3. Giovanni Ciccotti

    1. Dipartimento di Fisica, Universitá La Sapienza, Roma, Italy

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  • Bridges the gap between monographical and research literature
  • Includes supplementary material: sn.pub/extras

Part of the book series: Lecture Notes in Physics (LNP, volume 605)

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Table of contents (17 chapters)

  1. Front Matter

    Pages I-XXVI
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  2. Protein Folding

    1. Sidechain Dynamics and Protein Folding

      • Edo Kussell, Jun Shimada, Eugene I. Shakhnovich
      Pages 3-24

  3. Applications of Statistical Mechanics to Biological Systems

    1. A Coarse Grain Model for Lipid Monolayer and Bilayer Studies

      • Steve O. Nielsen, Michael L. Klein
      Pages 27-63

  5. Complex and Mesoscopic Fluids

    1. Effective Interactions for Large-Scale Simulations of Complex Fluids

      • Jean-Pierre Hansen, Hartmut Löwen
      Pages 167-196

  6. Slow Dynamics and Reactivity

    1. Simulation of Models for the Glass Transition: Is There Progress?

      • Kurt Binder, Jörg Baschnagel, Walter Kob, Wolfgang Paul
      Pages 199-228

  7. Lattice Models

    1. Monte Carlo Methods for Bridging the Timescale Gap

      • Nigel Wilding, David P. Landau
      Pages 231-266

    2. Go-with-the-Flow Lattice Boltzmann Methods for Tracer Dynamics

      • Christopher P. Lowe, Sauro Succi
      Pages 267-285

  8. Multiscale Modelling in Materials Science

    1. Atomistic Simulations of Solid Friction

      • Martin H. Müser
      Pages 289-317

  9. Methodological Developments in MD and MC

    1. Bridging the Time Scale Gap with Transition Path Sampling

      • Christoph Dellago, David Chandler
      Pages 321-333

    2. The Stochastic Difference Equation as a Tool to Compute Long Time Dynamics

      • Ron Elber, Avijit Ghosh, Alfredo Cárdenas
      Pages 335-365

    3. Numerical Simulations of Molecular Systems with Long Range Interactions

      • Dominique Levesque
      Pages 367-378

  10. Perpectives in ab initio MD

    1. New Developments in Plane-Wave Based ab initio Calculations

      • Glenn J. Martyna, Mark E. Tuckerman
      Pages 381-411

    2. Time and Length Scales in ab initio Molecular Dynamics

      • Ursula Röthlisberger, Michiel Sprik, Jürg Hutter
      Pages 413-442

  11. Quantum Simulations

    1. A Statistical Mechanical Theory of Quantum Dynamics in Classical Environments

      • Raymond Kapral, Giovanni Ciccotti
      Pages 445-472

    2. The Coupled Electronic-Ionic Monte Carlo Simulation Method

      • David Ceperley, Mark Dewing, Carlo Pierleoni
      Pages 473-500
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Keywords

About this book

The behaviour of many complex materials extends over time- and lengthscales well beyond those that can normally be described using standard molecular dynamics or Monte Carlo simulation techniques. As progress is coming more through refined simulation methods than from increased computer power, this volume is intended as both an introduction and a review of all relevant modern methods that will shape molecular simulation in the forthcoming decade. Written as a set of tutorial reviews, the book will be of use to specialists and nonspecialists alike.

Reviews

"[...] an excellent selection of articles. They are written by some of the best known scientists in this area of computational physics and chemistry. [...] The authors have tried to illuminate the general ideas behind the different simulation techniques and to present them in a clear manner. [...] I strongly recommend this book to all scientists who are interested in modern applications of computer simulations." (Andreas Heuer, ChemPhysChem 4/7, 2003)

Editors and Affiliations

  • Lehrstuhl für Theoretische Physik Fachbereich Physik, Universität Konstanz, Konstanz, Germany

    Peter Nielaba

  • CECAM, Ecole Normale Supérieure de Lyon, Lyon Cedex 07, France

    Michel Mareschal

  • Dipartimento di Fisica, Universitá La Sapienza, Roma, Italy

    Giovanni Ciccotti

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