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

Inbunden, Engelska, 2006

Av Mauro Ferrario, Giovanni Ciccotti, Kurt Binder

709 kr

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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. Volume 2 is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems.

Produktinformation

Utgivningsdatum2006-11-13
Mått155 x 235 x undefined mm
FormatInbunden
SpråkEngelska
SerieLecture Notes in Physics
Antal sidor712
FörlagSpringer-Verlag Berlin and Heidelberg GmbH & Co. KG
ISBN9783540352709

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Materietillstånd inom Naturvetenskap och teknik

Introduction: Condensed Matter Theory by Computer Simulation.- Transition Path Sampling Methods.- Sampling Kinetic Protein Folding Pathways using All-Atom Models.- Calculation of Classical Trajectories with Boundary Value Formulation.- Transition Path Theory.- Multiscale Modelling in Molecular Dynamics: Biomolecular Conformations as Metastable States.- Transport Coefficients of Quantum-Classical Systems.- Linearized Path Integral Methods for Quantum Time Correlation Functions.- Ensemble Optimization Techniques for Classical and Quantum Systems.- The Coupled Electron-Ion Monte Carlo Method.- Path Resummations and the Fermion Sign Problem.- to Cluster Monte Carlo Algorithms.- Generic Sampling Strategies for Monte Carlo Simulation of Phase Behaviour.- Simulation Techniques for Calculating Free Energies.- Waste-Recycling Monte Carlo.- Equilibrium Statistical Mechanics, Non-Hamiltonian Molecular Dynamics, and Novel Applications from Resonance-Free Timesteps to Adiabatic Free Energy Dynamics.- Simulating Charged Systems with ESPResSo.- Density Functional Theory Based Ab Initio Molecular Dynamics Using the Car-Parrinello Approach.- Large Scale Condensed Matter Calculations using the Gaussian and Augmented Plane Waves Method.- Computing Free Energies and Accelerating Rare Events with Metadynamics.