Computer simulations in condensed matter systems : from materials to chemical biology / [edited by] Mauro Ferrario, Giovanni Ciccotti, Kurt Binder.

Contributor(s): Ferrario, Mauro | Ciccotti, Giovanni | Binder, K. (Kurt), 1944- | Ettore Majorana Foundation and Centre for Scientific Culture
Material type: TextTextSeries: Lecture notes in physics: 703-704.Publisher: Berlin : Springer, ©2006Description: 1 online resource (2 volumes) : illustrations (some color)Content type: text Media type: computer Carrier type: online resourceISBN: 9783540352709; 3540352708; 9783540352846; 3540352848; 9783540352839; 354035283X; 9786610805174; 6610805172; 3540352732; 9783540352730Subject(s): Condensed matter -- Computer simulation -- Congresses | Matière condensée -- Simulation par ordinateur -- Congrès | Condensed matter -- computer simulation | Matière condensée -- Simulation par ordinateur | Physique | Condensed matter -- Computer simulation | fysica | physics | condenseren | condensation | materialen | materials | computational science | materiaalkunde | materials science | numerieke methoden | numerical methods | toegepaste statistiek | applied statistics | computationele chemie | computational chemistry | Physics (General) | Fysica (algemeen)Genre/Form: Electronic books. | Conference papers and proceedings. Additional physical formats: Print version:: Computer simulations in condensed matter systems.DDC classification: 530.4/10113 LOC classification: QC173.457.C64 | C665 2006ebOther classification: O48-532 Online resources: Click here to access online
Contents:
volume 1. Introduction: condensed matter theory by computer simulation / 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.B. Wilding -- Simulation techniques for calculating free energies / M. Müller and J.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, M.E. Tuckerman, and G.J. Martyna -- Simulating charged systems with ESPResSo / A. Arnold, B.A.F. Mann, and Christian Holm -- Density functional theory based Ab Initio molecular dynamics using the car-parrinello approach / R. Vuilleumier -- Large scale condensed matter calculations using the Gaussian and 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.G. Bolhuis -- Calculation of classical trajectories with boundary value formulation / R. Elber -- Transition path theory / E. Vanden-Eijnden -- Multiscale modelling in molecular dynamics: biomolecular conformations as metastable states / E. Meerbach [and others] -- Transport coefficients of quantum-classical systems / R. Kapral and G. Ciccotti -- Linearized path integral methods for quantum time correlation functions / D.F. Coker and S. Bonella -- Ensemble optimization techniques for classical and quantum systems / S. Trebst and M. Troyer -- The coupled electron-ion Monte Carlo method / C. Pierleoni and D.M. Ceperley -- Path resummations and the fermion sign problem / A. Alavi and A.J.W. Thom -- LNP 704 computer simulations in condensed matter systems: from material to chemical biology. Volume 2. Computer simulations of supercooled liquids / W. Kob -- Numerical simulations of spin glasses: methods and some recent results / A.P. Young -- Dipolar fluctuations in the bulk and at interfaces / V. Ballenegger, R. Blaak, and J.-P. Hansen -- Theory and simulation of friction and lubrication / M.H. Müser -- Simulation of nanodroplets on solid surfaces: wetting, spreading and bridging / A. Milchev -- Monte Carlo simulations of compressible Ising models: do we understand them? / D.P. Landau [and others] -- Computer simulation of colloidal suspensions / H. Löwen -- Phase transitions of model colloids in external fields / P. Nielaba, S. Sengupta, and W. Strepp -- Computer simulation of liquid crystals / M.P. Allen -- Coarse-grained models of complex fluids at equilibrium and under shear / F. Schmid -- Mesoscopic simulations of biological membranes / B. Smit [and others] -- Microscopic elasticity of complex systems / J.-L. Barrat -- Mesoscopic simulations for problems with hydrodynamics, with emphasis on polymer dynamics / B. Dünweg -- Polymer dynamics: long time simulations and topological constraints / K. Kremer -- Reaction kinetics of coarse-grained equilibrium polymers: a brownian dynamics study / C.-C Huang [and others] -- Equilibration and coarse-graining methods for polymers / D.N. Theodorou -- Drug-target binding investigated by quantum mechanical/molecular mechanical (QM/MM) methods / U. Rothlisberger and P. Carloni -- Redox free energies from vertical energy gaps: Ab Initio molecular dynamics implementation / J. Blumberger and M. Sprik -- Advanced car-parrinello techniques: path integrals and nonadiabaticity in condensed matter simulations / D. Marx -- Evolutionary design in biological physics and materials science / M. Yang, J.-M. Park, and M.W. Deem -- Monte-Carlo methods in studies of protein folding and evolution / E. Shakhnovich.
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Proceedings of a school held at the Ettore Majorana Foundation and Center for Scientific Culture, Erice, Sicily in July 2005.

Includes bibliographical references and indexes.

volume 1. Introduction: condensed matter theory by computer simulation / 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.B. Wilding -- Simulation techniques for calculating free energies / M. Müller and J.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, M.E. Tuckerman, and G.J. Martyna -- Simulating charged systems with ESPResSo / A. Arnold, B.A.F. Mann, and Christian Holm -- Density functional theory based Ab Initio molecular dynamics using the car-parrinello approach / R. Vuilleumier -- Large scale condensed matter calculations using the Gaussian and 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.G. Bolhuis -- Calculation of classical trajectories with boundary value formulation / R. Elber -- Transition path theory / E. Vanden-Eijnden -- Multiscale modelling in molecular dynamics: biomolecular conformations as metastable states / E. Meerbach [and others] -- Transport coefficients of quantum-classical systems / R. Kapral and G. Ciccotti -- Linearized path integral methods for quantum time correlation functions / D.F. Coker and S. Bonella -- Ensemble optimization techniques for classical and quantum systems / S. Trebst and M. Troyer -- The coupled electron-ion Monte Carlo method / C. Pierleoni and D.M. Ceperley -- Path resummations and the fermion sign problem / A. Alavi and A.J.W. Thom -- LNP 704 computer simulations in condensed matter systems: from material to chemical biology. Volume 2. Computer simulations of supercooled liquids / W. Kob -- Numerical simulations of spin glasses: methods and some recent results / A.P. Young -- Dipolar fluctuations in the bulk and at interfaces / V. Ballenegger, R. Blaak, and J.-P. Hansen -- Theory and simulation of friction and lubrication / M.H. Müser -- Simulation of nanodroplets on solid surfaces: wetting, spreading and bridging / A. Milchev -- Monte Carlo simulations of compressible Ising models: do we understand them? / D.P. Landau [and others] -- Computer simulation of colloidal suspensions / H. Löwen -- Phase transitions of model colloids in external fields / P. Nielaba, S. Sengupta, and W. Strepp -- Computer simulation of liquid crystals / M.P. Allen -- Coarse-grained models of complex fluids at equilibrium and under shear / F. Schmid -- Mesoscopic simulations of biological membranes / B. Smit [and others] -- Microscopic elasticity of complex systems / J.-L. Barrat -- Mesoscopic simulations for problems with hydrodynamics, with emphasis on polymer dynamics / B. Dünweg -- Polymer dynamics: long time simulations and topological constraints / K. Kremer -- Reaction kinetics of coarse-grained equilibrium polymers: a brownian dynamics study / C.-C Huang [and others] -- Equilibration and coarse-graining methods for polymers / D.N. Theodorou -- Drug-target binding investigated by quantum mechanical/molecular mechanical (QM/MM) methods / U. Rothlisberger and P. Carloni -- Redox free energies from vertical energy gaps: Ab Initio molecular dynamics implementation / J. Blumberger and M. Sprik -- Advanced car-parrinello techniques: path integrals and nonadiabaticity in condensed matter simulations / D. Marx -- Evolutionary design in biological physics and materials science / M. Yang, J.-M. Park, and M.W. Deem -- Monte-Carlo methods in studies of protein folding and evolution / E. Shakhnovich.

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