Computer Simulation in Chemical Physics: [proceedings of the Nato Advanced Study Institute on New Perspectives in Computer Simulation in Chemical Physics, Alghero, Sardinia, Italy. September 14-24, 1992]M. P. Allen, D. J. Tildesley Preface. 1. The Monte Carlo Method; D.J. Tildesley. 2. The Molecular Dynamics Method; D.J. Tildesley. 3. Back to Basics; M.P. Allen. 4. Advanced Monte Carlo Techniques; D. Frenkel. 5. Thermodynamic Constraints; M. Ferrario. 6. Computer Simulations in the Gibbs Ensemble; B. Smit. 7. Effective Pair Potentials and Beyond; M. Sprik. 8. First-Principles Molecular Dynamics; G. Galli, A. Pasquarello. 9. Computer Simulation Methods for Nonadiabatic Dynamics in Condensed Systems; D.F. Coker. 10. Long Length-Scale Aspects of Self-Organization Phenomena; K.A. Dawson. 11. Computer Simulation of Polymers; K. Kremer. 12. Computer Simulations of Surfactants; B. Smit. 13. Parallel Computing and Molecular Dynamics Simulations; P.A.J. Hilbers, K. Esselink. 14. Scientific Visualization, a User View; M. Ferrario. List of Posters. Index. |
Contents
XII | 33 |
XIII | 45 |
XIV | 49 |
XVI | 50 |
XVII | 53 |
XVIII | 59 |
XIX | 71 |
XX | 83 |
XXI | 90 |
XXII | 93 |
XXIV | 95 |
XXV | 108 |
XXVI | 124 |
XXVII | 138 |
XXVIII | 141 |
XXIX | 153 |
XXXI | 156 |
XXXII | 159 |
XXXIII | 162 |
XXXIV | 165 |
XXXV | 167 |
XXXVI | 173 |
XXXVII | 176 |
XXXVIII | 187 |
XXXIX | 193 |
XL | 200 |
XLI | 202 |
XLII | 211 |
XLIV | 213 |
XLV | 221 |
XLVI | 229 |
XLVII | 238 |
XLVIII | 251 |
XLIX | 256 |
L | 261 |
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Common terms and phrases
adiabatic algorithm approximation atoms average bond calculations canonical ensemble chain molecules charge Chem chemical potential classical cluster coefficients Computer Simulation configuration conformations consider constraints coordinates coupling curve degrees of freedom density discussed distribution effective eigenstates electronic equations of motion equilibrium example finite fluctuations fluid forces free energy FRENKEL Gibbs ensemble hamiltonian integration interactions ionic ions KREMER lattice length Lennard-Jones Lennard-Jones potential Lett liquid matrix MD simulations method micelle Molec molecular dynamics monomers Monte Carlo Monte Carlo method nonadiabatic nuclear obtained pair parallel parameters PARRINELLO partition function phase transition Phys polarizable polymer potential energy probability problem processor networks properties pseudopotential quantum random region reptation Rosenbluth sampling scaling scheme Schrödinger equation simple solution statistical structure subsystem surface surfactants techniques temperature term thermodynamic tion trajectory trial move Univ variables vector velocity volume wavefunction
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