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

Softcover Nachdruck of the original 1. Auflage 2006
ISBN: 978-3-662-50062-0
Verlag: Springer

Buch, Englisch, Band 703, 712 Seiten, Previously published in hardcover, Format (B × H): 155 mm x 235 mm, Gewicht: 1089 g

Reihe: Lecture Notes in Physics

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.

Zielgruppe

Research

Autoren/Hrsg.

Ferrario, Mauro

Binder, Kurt

Ciccotti, Giovanni

Fachgebiete

• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde
• Interdisziplinäres Wissenschaften Wissenschaften: Forschung und Information Kybernetik, Systemtheorie, Komplexe Systeme
• Naturwissenschaften Physik Physik Allgemein Theoretische Physik, Mathematische Physik, Computerphysik
• Mathematik | Informatik Mathematik Numerik und Wissenschaftliches Rechnen Numerische Mathematik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Naturwissenschaften Physik Thermodynamik Festkörperphysik, Kondensierte Materie

Inhaltsverzeichnis

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.