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Contents
Contents
Introduction
The role of computer experiments
But is it theory or experiment?
What is molecular dynamics?
Historical notes
Today's role of molecular dynamics
Limitations
Use of classical forces
Realism of forces
Time and size limitations
The basic machinery
Modeling the physical system
The Lennard-Jones potential
Potential truncation and long-range corrections
Periodic boundary conditions
The minimum image criterion
Geometries with surfaces
Time integration algorithm
The Verlet algorithm
Predictor-corrector algorithm
Running, measuring, analyzing
Starting a simulation
Starting from scratch
Continuing a simulation
Controlling the system
Equilibration
Looking at the atoms
Simple statistical quantities to measure
Potential energy
Kinetic energy
Total energy
Temperature
The caloric curve
Mean square displacement
Pressure
Measuring the melting temperature
Real space correlations
Reciprocal space correlations
Dynamical analysis
Annealing and quenching: MD as an optimization tool
Other statistical ensembles
Interatomic potentials
The Born-Oppenheimer approximation
The design of potentials
The problems with two-body potentials
Many-body potentials for metals
Many-body potentials for semiconductors
The Stillinger-Weber potential
The Tersoff potential
Long-range forces
But do we really need potentials?
Fitting to ab initio data by ``force matching''
Choosing hardware and software
What kind of computer?
Selecting a computer for molecular dynamics
Storage space
What language?
High level languages
Fortran or C?
References
Furio Ercolessi
9/10/1997