Stochastic theory of the classical molecular dynamics method

Mathematical Models and Computer Simulations. 2013. Vol. 5. No. 4. P. 305–333.

Norman G., Stegailov V.

The work is devoted to fundamental aspects of the classical molecular dynamics method, which was developed half a century ago as a means of solving computational problems in statistical physics and has now become one of the most important numerical methods in the theory of condensed state. At the same time, the molecular dynamics method based on solving the equations of motion for a multiparticle system proved to be directly related to the basic concepts of classical statistical physics, in particular, to the problem of the occurrence of irreversibility. This paper analyzes the dynamic and stochastic properties of molecular dynamics systems connected with the local instability of trajectories and the errors of the numerical integration. The probabilistic nature of classical statistics is discussed. We propose a concept explaining the finite dynamic memory time and the emergence of irreversibility in real systems.

Keywords: chaos, statistical physics, molecular dynamics, instability, numerical integration