Abstract:

The need of small integration time steps (~1 fs) in conventional molecular dynamics simulations is an important issue that inhibits the study of physical, chemical and biological systems in real time scales. Additionally, to simulate those systems in contact with a thermal bath, thermostating techniques are usually applied. In this presentation, we generalize the Green's function molecular dynamics technique [1] to allow simulations within the canonical ensemble. As usual we applied this methodology to a prototype one-dimensional system, the technique was able to correctly describe important thermodynamical properties such as the temperature fluctuations, the temperature distribution, and the velocity autocorrelation function. We show the proposed technique also allows the use of time steps one order of magnitude larger than the ones typically used in conventional molecular dynamics simulations. We expect this technique can be used in long timescale molecular dynamics simulations.

[1] V. K. Tewary, Phys. Rev. B, 80, 161409 (2009).