Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 1

ISBN-13: 9783662500620 / Angielski / Miękka / 2016 / 712 str.

Mauro Ferrario; Kurt Binder; Giovanni Ciccotti

Opis

This comprehensive collection of lectures by leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter.

Spis treści

Introduction: G. Ciccotti, K. Binder and M. Ferrario.- Introduction to Cluster Monte Carlo Algorithms: E. Luijten.- Generic Sampling Strategies for Monte Carlo Simulation of Phase Behaviour: N. Wilding.- Simulation Techniques for Calculating Free Energies: M. Mueller and J.De Pablo.- Waste-Recycling Monte Carlo: D. Frenkel.- Equilibrium Statistical Mechanics, Non-Hamiltonian Molecular Dynamics, and Novel Applications From Resonance-Free Timesteps to Adiabatic Free Energy Dynamics: J.B. Abrams, ME. Tucherman and G.J. Maryna.- Simulating Charged Systems With ESPResSo: A. Arnold, B.A.F. Mann and C. Holm.- Density Functional Theory Based Ab-Initio Molecular Dynamics Using the Car-Parrinello Approach: R. Vuilleumier.- Large Scale Condensed Matter Calculations Using The Gaussian Augmented Plane Waves Method: J. Vande Vondele, M. Iannuzzi and J. Hutter.- Computing Free Energies and Accelerating Rare Events With Metadynamics: A. Laio and M. Parrinello.- Transition Path Sampling Methods: C. Dellago, P.G. Bolhuis and P. L. Geissler.- Sampling Kinetic Protein Folding Pathways Using All-Atom Models: P. Bolhuis.- Calculation of Classical Trajectoires With Boundary Value Formulation: R. Elber. Transition Path Theory: E. Vanden Eijnden.- Multiscale Modelling in Molecular Dynamics: Biomelecular Conformations as Metastable States: E. Meerbach, E. Dittmer, I. Hornenko and C. Schütte.- Transport Coefficients of Quantum-Classical Systems: R. Kapral and G. Ciccotti.- Linearized Path Inegral Methods for Quantum Time Correlation Functions: D. Coker and S. Bonella.- Ensemble Optimization Techniques for Classical and Quantum Systems: S. Trebst and M. Troyer.- The Coupled Electron-Ion MonteCarlo Method: C. Pierleoni and D. M. Ceperley.- Path Resummations and the Fermion Sign Problem: A. Alavi and A.J.W. Thom

Blurb

This extensive and comprehensive collection of lectures by world-leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. It will enable the graduate student and both the specialist and nonspecialist researcher to get acquainted with the tools necessary to carry out numerical simulations at an advanced level. Volume 2 published as LNP 704 (ISBN 3-540-35283-X) is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems, ranging from materials sciences to chemical biology.