Molecular dynamicsΒΆ

This chapter discusses DFTB+ calculations where the (classical) dynamics of the atoms are simulated in different thermodynamical ensembles and with different methods of integrating the equations of motion.

Molecular dynamics can be used to provide information which is not easily accessible from static simulations. This includes properties such as anharmonic vibrational modes, the stability of different structures at finite temperatures, or to explore the range of structural minima the system can adopt.