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

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 st...

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Détails bibliographiques
Cote:Libro Electrónico
Collectivité auteur: SpringerLink (Online service)
Autres auteurs: Ferrario, Mauro (Éditeur intellectuel), Ciccotti, Giovanni (Éditeur intellectuel), Binder, Kurt (Éditeur intellectuel)
Format: Électronique eBook
Langue:Inglés
Publié: Berlin, Heidelberg : Springer Berlin Heidelberg : Imprint: Springer, 2006.
Édition:1st ed. 2006.
Collection:Lecture Notes in Physics, 703
Sujets:
Condensed matter.
Mathematical physics.
Materials science.
System theory.
Chemistry, Physical and theoretical.
Mathematics-Data processing.
Condensed Matter Physics.
Theoretical, Mathematical and Computational Physics.
Materials Science.
Complex Systems.
Theoretical Chemistry.
Computational Science and Engineering.
Accès en ligne:Texto Completo
Table des matières:
  • 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.

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