Classical and Quantum Dynamics in Condensed Phase Simulations: Proceedings of the International School of Physics, Lerici, Italy, 7-8 July 1997

Preface
Acknowledgements
Organizers
Lecturers
Students
Visitors
Contents
PART I: A STORY OF RARE EVENTS: FROM BARRIERS TO ELECTRONS TO UNKNOWN PATHWAYS
	1 Barrier crossings: classical theory of rare but important events • David Chandler
	2 Electron transfer in water and other polar environments, how it happens • David Chandler
	3 Finding transition pathways: throwing ropes over rough mountain passes, in the dark • David Chandler
PART II: THE ART OF SIMULATION
	4 Monte Carlo simulations • Daan Frenkel
	5 Monte Carlo: changing the rules for fun and profit •  John Valleau
	6 Molecular dynamics methods for the enhanced sampling of phase space • Bruce J. Berne
	7 Constrained and nonequilibrium molecular dynamics • Giovanni Ciccotti and Mauro Ferrario
	8 From Eyring to Kramers: computation of diffusive barrier crossingrates • Maria J. Ruiz-Montero
	9 Monte Carlo methods for sampling of rare event states • Wolfhard Janke
	10 Transition-state theory investigations of small molecule diffusion in glassy polymers • Doros N. Theodorou
	11 Some applications of the configurational-bias Monte Carlo technique • Berend Smit
	12 Elimination of fast variables via fictitious lattice particle dynamics • Sauro Sued, Gino Bella, Hudong Chen, Chris Teixeira, and Kim Molvig
	13 Density functional techniques for simulation of chemical reactions • Michiel Sprik
	14 Path integral molecular dynamics: a computational approach to quantum statistical mechanics • Mark E. Tuckerman and Adam Hughes
	15 Proton transfer in ice • Dominik Marx
	16 Nudged elastic band method for finding minimum energy paths of transitions • Hannes Jonsson, Greg Mills, and Karsten W. Jacobsen
	17 RAW quantum transition state theory • Greg Mills, Greg K. Schenter, Dmitrii E. Makarov, and Hannes Jonsson
	18 Dynamics of peptide folding • Ron Elber, Debasisa Mohanty, and Carlos Simmerling
	19 Theoretical studies of activated processes in biological ion channels • Benoit Roux and Serge Crouzy
	20 Ion channels: a challenge for computer simulations • Micheal L. Klein, Qingfeng Zhong, and Thomas Husslein
PART III: QUANTUM DYNAMICS
	21 Mixed quantum-classical dynamics: mean-field and surface-hopping • John C. Tully
	22 Non-adiabatic quantum dynamics simulation using classical baths • Peter J. Rossky
	23 Thermal average time correlation functions from non-adiabatic MD: application to rate constants for condensed phase non-adiabatic reactions • David F. Coker, Hsiao S. Mei, and Jean-Paul Ryck
	24 Chemical rate laws and rate constants • Raymond Kapral, Styliani Consta, and Liam Mc Whirter
	25 The semiclassical initial value representation for including quantum effects in molecular dynamics simulations • William H. Miller
	26 Tunneling in the condensed phase: barrier crossing and dynamical control • Nancy Makri
	27 Feynman path centroid methods for condensed phase quantum dynamics • Gregory A. Voth
	28 Quantum molecular dynamics using Wigner representation • Vladimir S. Filinov, Sara Bonella, Yuri E. Lozovik, Alex V. Filinov, and Igor Zacharov
	29 Nonadiabatic molecular dynamics methods for diffusion • Daniel Laria, Giovanni Ciccotti, David F. Coker, Raymond Kapral, and Mauro Ferrario
	30 Modelling proton transfer in solution using non-additive valence-bond force fields • Rodolphe Vuilleumier and Daniel Borgis
	31 The quantum dynamics of interfacial hydrogen in metals: an introduction • Jim D. Doll, Dongsup Kim, Maria Eleftheriou, Bin Chen, Chinsung Bae, and David L. Freeman
	32 Modeling the solvent effect in electronic transitions • Piero Procacci and Marc Souaille
	33 Migration of hydrogen on a solid surface: the physics of the process and the methodology • Horia Metiu
	34 The rate of photon absorption • Horia Metiu
Author Index