Computer Simulation in Chemical PhysicsM.P. Allen, D.J. Tildesley Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings. |
Contents
The Molecular Dynamics Method | 23 |
Back to basics 49 | 48 |
Advanced Monte Carlo Techniques | 93 |
Thermodynamic Constraints | 153 |
Computer Simulations in the Gibbs Ensemble | 173 |
Effective Pair Potentials and Beyond 211 | 210 |
FirstPrinciples Molecular Dynamics | 261 |
Computer Simulation Methods for Nonadiabatic Dynamics | 314 |
Long LengthScale Aspects of Self Organization | 379 |
simulations | 390 |
Computer Simulation of Polymers | 397 |
Computer Simulations of Surfactants 461 | 460 |
Parallel Computing and Molecular Dynamics Simulations | 473 |
Scientific Visualization A User View | 497 |
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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 electronic equations of motion equilibrium example finite fluctuations fluid forces free energy FRENKEL Gibbs ensemble hamiltonian integration interactions ionic ions 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 Tildesley tion trajectory trial move Univ V₁ variables vector velocity volume wavefunction