Monte Carlo Methods in Chemical Physics, Volume 105

by Ferguson, David M.; Siepmann, J. Ilja; Truhlar, Donald G.; Prigogine, Ilya; Rice, Stuart A.

• ISBN13: 9780471196303
• ISBN10: 0471196304
• Edition: 1st
• Format: Hardcover
• Copyright: 1998-11-17
• Publisher: Wiley-Interscience

Summary

In Monte Carlo Methods in Chemical Physics: An Introduction to the Monte Carlo Method for Particle Simulations J. Ilja Siepmann Random Number Generators for Parallel Applications Ashok Srinivasan, David M. Ceperley and Michael Mascagni Between Classical and Quantum Monte Carlo Methods: "Variational" QMC Dario Bressanini and Peter J. Reynolds Monte Carlo Eigenvalue Methods in Quantum Mechanics and Statistical Mechanics M. P. Nightingale and C.J. Umrigar Adaptive Path-Integral Monte Carlo Methods for Accurate Computation of Molecular Thermodynamic Properties Robert Q. Topper Monte Carlo Sampling for Classical Trajectory Simulations Gilles H. Peslherbe Haobin Wang and William L. Hase Monte Carlo Approaches to the Protein Folding Problem Jeffrey Skolnick and Andrzej Kolinski Entropy Sampling Monte Carlo for Polypeptides and Proteins Harold A. Scheraga and Minh-Hong Hao Macrostate Dissection of Thermodynamic Monte Carlo Integrals Bruce W. Church, Alex Ulitsky, and David Shalloway Simulated Annealing-Optimal Histogram Methods David M. Ferguson and David G. Garrett Monte Carlo Methods for Polymeric Systems Juan J. de Pablo and Fernando A. Escobedo Thermodynamic-Scaling Methods in Monte Carlo and Their Application to Phase Equilibria John Valleau Semigrand Canonical Monte Carlo Simulation: Integration Along Coexistence Lines David A. Kofke Monte Carlo Methods for Simulating Phase Equilibria of Complex Fluids J. Ilja Siepmann Reactive Canonical Monte Carlo J. Karl Johnson New Monte Carlo Algorithms for Classical Spin Systems G. T. Barkema and M.E.J. Newman

Author Biography

DAVID M. FERGUSON, PhD, is Associate Professor of Medicinal Chemistry at the University of Minnesota. He is a member of the graduate faculties in chemical physics and scientific computation. His research specialty is computer simulation of biophysical problems. J. ILJA SIEPMANN, PhD, is Assistant Professor of Chemistry and a member of the graduate faculties in chemical physics and chemical engineering and materials science at the University of Minnesota. His research specialties are computer simulation of complex fluids, statistical mechanics, and prediction of phase equilibria. DONALD G. TRUHLAR, PhD, is I.T. Distinguished Professor of Chemistry at the University of Minnesota, where he is also Director of the University of Minnesota Supercomputer Institute. He is a member of the graduate faculties in chemical physics and scientific computation. His research specialty is theoretical chemical dynamics.

Table of Contents

AN INTRODUCTION TO THE MONTE CARLO METHOD FOR PARTICLE SIMULATIONS	1	(12)
J. Ilja Siepmann
RANDOM NUMBER GENERATORS FOR PARALLEL APPLICATIONS	13	(24)
Ashok Srinivasan
David M.Ceperley
Michael Mascagni
BETWEEN CLASSICAL AND QUANTUM MONTE CARLO METHODS: "VARIATIONAL" QMC	37	(28)
Dario Bressanini
Peter J. Reynolds
MONTE CARLO EIGENVALUE METHODS IN QUANTUM MECHANICS AND STATISTICAL MECHANICS	65	(52)
M.P. Nightingale
C.J. Umrigar
ADAPTIVE PATH-INTEGRAL MONTE CARLO METHODS FOR ACCURATE COMPUTATION OF MOLECULAR THERMODYNAMIC PROPERTIES	117	(54)
Robert Q. Topper
MONTE CARLO SAMPLING FOR CLASSICAL TRAJECTORY SIMULATIONS	171	(32)
Gilles H. Peslherbe
Haobin Wang
William L. Hase
MONTE CARLO APPROACHES TO THE PROTEIN FOLDING PROBLEM	203	(40)
Jeffrey Skolnick
Andrzej Kolinski
ENTROPY SAMPLING MONTE CARLO FOR POLYPEPTIDES AND PROTEINS	243	(30)
Harold A. Scheraga
Minh-Hong Hao
MACROSTATE DISSECTION OF THERMODYNAMIC MONTE CARLO INTEGRALS	273	(38)
Bruce W. Church
Alex Ulitsky
David Shalloway
SIMULATED ANNEALING--OPTIMAL HISTOGRAM METHODS	311	(26)
David M. Ferguson
David G. Garrett
MONTE CARLO METHODS FOR POLYMERIC SYSTEMS	337	(32)
Juan J. de Pablo
Fernando A. Escobedo
THERMODYNAMIC-SCALING METHODS IN MONTE CARLO AND THEIR APPLICATION TO PHASE EQUILIBRIA	369	(36)
John Valleau
SEMIGRAND CANONICAL MONTE CARLO SIMULATION: INTEGRATION ALONG COEXISTENCE LINES	405	(38)
David A. Kofke
MONTE CARLO METHODS FOR SIMULATING PHASE EQUILIBRIA OF COMPLEX FLUIDS	443	(18)
J. Ilja Siepmann
REACTIVE CANONICAL MONTE CARLO	461	(22)
J. Karl Johnson
NEW MONTE CARLO ALGORITHMS FOR CLASSICAL SPIN SYSTEMS	483	(36)
G.T. Barkema
M.E.J. Newman
AUTHOR INDEX	519	(18)
SUBJECT INDEX	537