Ebook: Computer Simulations in Condensed Matter Systems: 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 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.

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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.

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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.

Content:
Front Matter....Pages I-XVI
Introduction: Condensed Matter Theory by Computer Simulation....Pages 1-11
Transition Path Sampling Methods....Pages 349-391
Generic Sampling Strategies for Monte Carlo Simulation of Phase Behaviour....Pages 39-66
Calculation of Classical Trajectories with Boundary Value Formulation....Pages 435-451
Waste-Recycling Monte Carlo....Pages 127-137
Simulating Charged Systems with ESPResSo....Pages 193-221
Linearized Path Integral Methods for Quantum Time Correlation Functions....Pages 553-590
Large Scale Condensed Matter Calculations using the Gaussian and Augmented Plane Waves Method....Pages 287-314
The Coupled Electron-Ion Monte Carlo Method....Pages 641-683
Introduction to Cluster Monte Carlo Algorithms....Pages 13-38
Sampling Kinetic Protein Folding Pathways using All-Atom Models....Pages 393-433
Transition Path Theory....Pages 453-493
Equilibrium Statistical Mechanics, Non-Hamiltonian Molecular Dynamics, and Novel Applications from Resonance-Free Timesteps to Adiabatic Free Energy Dynamics....Pages 139-192
Transport Coefficients of Quantum-Classical Systems....Pages 519-551
Density Functional Theory Based Ab Initio Molecular Dynamics Using the Car-Parrinello Approach....Pages 223-285
Computing Free Energies and Accelerating Rare Events with Metadynamics....Pages 315-347
Path Resummations and the Fermion Sign Problem....Pages 685-704
Multiscale Modelling in Molecular Dynamics: Biomolecular Conformations as Metastable States....Pages 495-517
Simulation Techniques for Calculating Free Energies....Pages 67-126
Ensemble Optimization Techniques for Classical and Quantum Systems....Pages 591-640
Back Matter....Pages 705-712