论文信息 - Time integration in particle models

Time integration in particle models

Abstract Three second order time integration schemes, the Verlet algorithm, the Beeman algorithm and the Leapfrog scheme, which are widely used in molecular dynamics simulations, are investigated. All three schemes give the same particle orbits, but Leapfrog proves superior in the representation of energy and in terms of storage and operations count. A simple statistical model of the effects of force errors on the time integration is developed and is shown to give good agreement with computational results.

[1] J. W. Eastwood. Optimal particle-mesh algorithms , 1975 .

[2] David Beeman,et al. Some Multistep Methods for Use in Molecular Dynamics Calculations , 1976 .

[3] R. W. Hockney,et al. A 10000 particle molecular dynamics model with long range forces , 1973 .

[4] W. W. Wood,et al. Molecular Dynamics and Monte Carlo Calculations in Statistical Mechanics , 1976 .

[5] R. Hockney,et al. Quiet high resolution computer models of a plasma , 1974 .

[6] R. Hockney,et al. A molecular dynamics study of the melting of alkali halide crystals , 1979 .

[7] Michael Buchanan Hooper. Computational methods in classical and quantum physics , 1976 .

[8] L. Verlet. Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules , 1967 .

[9] O. Buneman,et al. Time-Reversible Difference Procedures , 1967 .

[10] P. Schofield,et al. Computer simulation studies of the liquid state , 1973 .

[11] R. Hockney,et al. Computer simulation of melting and glass formation in a potassium chloride micro-crystal , 1979 .

[12] Phase transitions of two-dimensional potassium chloride , 1975 .

[13] R. W. Hockney,et al. COMPUTER EXPERIMENT OF ANOMALOUS DIFFUSION , 1966 .