LEADER 04257nam 2200649 450 001 9910146627503321 005 20220224191116.0 010 $a1-280-80517-X 010 $a9786610805174 010 $a3-540-35273-2 024 7 $a10.1007/3-540-35273-2 035 $a(CKB)1000000000282266 035 $a(EBL)3036557 035 $a(SSID)ssj0000127941 035 $a(PQKBManifestationID)11138716 035 $a(PQKBTitleCode)TC0000127941 035 $a(PQKBWorkID)10063475 035 $a(PQKB)11258665 035 $a(DE-He213)978-3-540-35273-0 035 $a(MiAaPQ)EBC3036557 035 $a(MiAaPQ)EBC6855153 035 $a(Au-PeEL)EBL6855153 035 $z(PPN)258845724 035 $a(PPN)123135958 035 $a(EXLCZ)991000000000282266 100 $a20220224d2006 uy 0 101 0 $aeng 135 $aur|n|---||||| 181 $ctxt 182 $cc 183 $acr 200 00$aComputer simulations in condensed matter systems $efrom materials to chemical biology /$fedited by Mauro Ferrario, Giovanni Ciccotti, Kurt Binder 205 $a1st ed. 2006. 210 1$aBerlin, Germany ;$aNew York, New York :$cSpringer-Verlag,$d[2006] 210 4$dİ2006 215 $a1 online resource (715 p.) 225 1 $aLecture Notes in Physics,$x0075-8450 ;$v703 300 $aProceedings of a school held at the Ettore Majorana Foundation and Center for Scientific Culture, Erice, Sicily in July 2005. 311 $a3-540-35270-8 320 $aIncludes bibliographical references and indexes. 327 $aIntroduction: 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. 330 $aThis extensive and comprehensive collection of lectures by world-leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 1 is an in-depth introduction to a vast spectrum of computational techniques for statistical mechanical systems of condensed matter. It will enable the graduate student and both the specialist and nonspecialist researcher to get acquainted with the tools necessary to carry out numerical simulations at an advanced level. Volume 2 published as LNP 704 (ISBN 3-540-35283-X) is a collection of state-of-the-art surveys on numerical experiments carried out for a great number of systems, ranging from materials sciences to chemical biology. 410 0$aLecture Notes in Physics,$x0075-8450 ;$v703 606 $aCondensed matter$xComputer simulation$vCongresses 615 0$aCondensed matter$xComputer simulation 676 $a530.410113 702 $aCiccotti$b Giovanni 702 $aBinder$b K$g(Kurt),$f1944- 702 $aFerrario$b Mauro 712 02$aEttore Majorana Foundation and Centre for Scientific Culture. 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910146627503321 996 $aComputer simulations in condensed matter systems$91027799 997 $aUNINA