04255nam 2200649 450 99646670870331620220224191116.01-280-80517-X97866108051743-540-35273-210.1007/3-540-35273-2(CKB)1000000000282266(EBL)3036557(SSID)ssj0000127941(PQKBManifestationID)11138716(PQKBTitleCode)TC0000127941(PQKBWorkID)10063475(PQKB)11258665(DE-He213)978-3-540-35273-0(MiAaPQ)EBC3036557(MiAaPQ)EBC6855153(Au-PeEL)EBL6855153(PPN)258845724(PPN)123135958(EXLCZ)99100000000028226620220224d2006 uy 0engur|n|---|||||txtccrComputer simulations in condensed matter systems from materials to chemical biology /edited by Mauro Ferrario, Giovanni Ciccotti, Kurt Binder1st ed. 2006.Berlin, Germany ;New York, New York :Springer-Verlag,[2006]©20061 online resource (715 p.)Lecture Notes in Physics,0075-8450 ;703Proceedings of a school held at the Ettore Majorana Foundation and Center for Scientific Culture, Erice, Sicily in July 2005.3-540-35270-8 Includes bibliographical references and indexes.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.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.Lecture Notes in Physics,0075-8450 ;703Condensed matterComputer simulationCongressesCondensed matterComputer simulation530.410113Ciccotti GiovanniBinder K(Kurt),1944-Ferrario MauroEttore Majorana Foundation and Centre for Scientific Culture.MiAaPQMiAaPQMiAaPQBOOK996466708703316Computer simulations in condensed matter systems1027799UNISA