Classical and Quantum Dynamics in Condensed Phase Simulations

The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems. This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically. Contents:Barrier Crossing: Classical Theory of Rare but Important Events (D Chandler)Monte Carlo Simulations (D Frenkel)Molecular Dynamics Methods for the Enhanced Sampling of Phase Space (B J Berne)Constrained and Nonequilibrium Molecular Dynamics (G Ciccotti & M Ferrario)From Erying to Kramers: Computation of Diffusive Barrier Crossing Rates (M J Ruiz-Montero)Monte Carlo Methods for Sampling of Rare Event States (W Janke)Proton Transfer in Ice (D Marx)Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions (H Jónsson et al.)RAW Quantum Transition State Theory (G Mills et al.)Dynamics of Peptide Folding (R Elber et al.)Theoretical Studies of Activated Processes in Biological Ion Channels (B Roux & S Crouzy)The Semiclassical Initial Value Representation for Including Quantum Effects in Molecular Dynamics Simulations (W H Miller)Tunneling in the Condensed Phase: Barrier Crossing and Dynamical Control (N Makri)Feynman Path Centroid Methods for Condensed Phase Quantum Dynamics (G A Voth)Quantum Molecular Dynamics Using Wigner Representation (V S Filinov et al.)Nonadiabatic Molecular Dynamics Methods for Diffusion (D Laria et al.)and other papers Readership: Computational and statistical physicists. Keywords:Quantum;Molecular Dynamics;DynamicsReviews: “… this volume is a useful introduction to currently popular, and widely-used techniques in chemical and statistical physics. The authors are well-respected researchers in the field and the level is appropriate to graduate students and researchers.” Journal of Statistical Physics