Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 1
Springer Berlin (Verlag)
978-3-540-35270-9 (ISBN)
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.
| Erscheint lt. Verlag | 13.11.2006 |
|---|---|
| Reihe/Serie | Lecture Notes in Physics |
| Zusatzinfo | XVI, 712 p. |
| Verlagsort | Berlin |
| Sprache | englisch |
| Maße | 155 x 235 mm |
| Gewicht | 1219 g |
| Themenwelt | Naturwissenschaften ► Physik / Astronomie ► Atom- / Kern- / Molekularphysik |
| Naturwissenschaften ► Physik / Astronomie ► Festkörperphysik | |
| Naturwissenschaften ► Physik / Astronomie ► Thermodynamik | |
| Schlagworte | Biology • computer simulation • Computer simulations • Condensed Matter • density functional theory • Dynamics • Helium-Atom-Streuung • Materials Science • Mechanics • Modeling • molecular dynamics • Monte Carlo • Monte Carlo Algorithms • Monte Carlo simulation • multiscale modeling • Protein • Protein Folding • Recycling • Simulation |
| ISBN-10 | 3-540-35270-8 / 3540352708 |
| ISBN-13 | 978-3-540-35270-9 / 9783540352709 |
| Zustand | Neuware |
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