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

• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Άλλοι συγγραφείς: Ferrario, Mauro (Επιμελητής έκδοσης), Ciccotti, Giovanni (Επιμελητής έκδοσης), Binder, Kurt (Επιμελητής έκδοσης)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Berlin, Heidelberg : Springer Berlin Heidelberg, 2006.
• Σειρά: Lecture Notes in Physics, 703
• Θέματα: Physics.; Chemistry, Physical and theoretical.; Computer mathematics.; Condensed matter.; Statistical physics.; Dynamical systems.; Materials science.; Condensed Matter Physics.; Numerical and Computational Physics.; Materials Science, general.; Statistical Physics, Dynamical Systems and Complexity.; Theoretical and Computational Chemistry.; Computational Science and Engineering.

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...

Πίνακας περιεχομένων:

• 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.