Mauro Ferrario

Computer Simulations in Condensed Matter: from Materials to Chemical Biology. Volume 1 (From Materials to Chemical Biology) - Lecture Notes in Physics Mauro Ferrario Annotated edition

Marc Notes: Includes bibliographical references and indexes.; Electronic reproduction.; UK: MyiLibrary; 2007. Table of Contents: Introduction: G. Ciccotti, K. Binder and M. Ferrario.- Introduction to Cluster Monte Carlo Algorithms: E. Luijten.- Generic Sampling Strategies for Monte Carlo Simulation of Phase Behaviour: N. Wilding.- Simulation Techniques for Calculating Free Energies: M. Mueller and J. De Pablo.- Waste-Recycling Monte Carlo: D. Frenkel.- Equilibrium Statistical Mechanics, Non-Hamiltonian Molecular Dynamics, and Novel Applications From Resonance-Free Timesteps to Adiabatic Free Energy Dynamics: J. B. Abrams, ME. Tucherman and G. J. Maryna.- Simulating Charged Systems With ESPResSo: A. Arnold, B. A. F. Mann and C. Holm.- Density Functional Theory Based Ab-Initio Molecular Dynamics Using the Car-Parrinello Approach: R. Vuilleumier.- Large Scale Condensed Matter Calculations Using The Gaussian Augmented Plane Waves Method: J. Vande Vondele, M. Iannuzzi and J. Hutter.- Computing Free Energies and Accelerating Rare Events With Metadynamics: A. Laio and M. Parrinello.- Transition Path Sampling Methods: C. Dellago, P. G. Bolhuis and P. L. Geissler.- Sampling Kinetic Protein Folding Pathways Using All-Atom Models: P. Bolhuis.- Calculation of Classical Trajectoires With Boundary Value Formulation: R. Elber. Transition Path Theory: E. Vanden Eijnden.- Multiscale Modelling in Molecular Dynamics: Biomelecular Conformations as Metastable States: E. Meerbach, E. Dittmer, I. Hornenko and C. Schutte.- Transport Coefficients of Quantum-Classical Systems: R. Kapral and G. Ciccotti.- Linearized Path Inegral Methods for Quantum Time Correlation Functions: D. Coker and S. Bonella.- Ensemble Optimization Techniques for Classical and Quantum Systems: S. Trebst and M. Troyer.- The Coupled Electron-Ion MonteCarlo Method: C. Pierleoni and D. M. Ceperley.- Path Resummations and the Fermion Sign Problem: A. Alavi and A. J. W. Thom"Publisher Marketing: The school that was held at the Ettore Majorana Foundation and Center for Scienti?cCulture(EMFCSC), Erice(Sicily), inJuly2005, aimedtoprovidean up-to-dateoverviewofalmostalltechnicaladvancesofcomputersimulationin statistical mechanics, giving a fair glimpse of the domains of interesting app- cations. Full details on the school programme and participants, plus some - ditionalmaterial, areavailableatitsWebsite, http: //cscm2005. unimore. it Computer simulation is now a very well established and active ?eld, and its applications are far too numerous and widespread to be covered in a single school lasting less than 2 weeks. Thus, a selection of topics was required, and it was decided to focus on perspectives in the celebration of the 65th birthday of Mike Klein, whose research has signi?cantly pushed forward the frontiers of computer simulation applications in a broad range, from materials science to chemical biology. Prof. M. L. Klein (Dept. Chem., Univ. Pennsylvania, Philadelphia, USA) is internationally recognized as a pioneer in this ?eld; he is the winner of both the prestigious Aneesur Rahman Prize for Compu- tional Physics awarded by the American Physical Society, and its European counterpart, the Berni J. Alder CECAM Prize, given jointly with the Eu- peanPhysicalSociety. ThefestivesessionheldonJuly23rd,2005, highlighting these achievements, has been a particular focus in this school. In the fra- work of the EMFCSC International School of Solid State Physics Series, the present school was the 34th course of its

Contributor Bio:  Binder, Kurt Kurt Binder is Professor Emeritus of Theoretical Physics and Gutenberg Fellow at the Institut fur Physik, Johannes Gutenberg Universitat, Mainz, Germany.