MD-simulations

[Dragonling]

Dear VASP-community,

As far as I understand, in MD simulations with Nose-Hoover thermostat, an extra degree of freedom is introduced via heat bath.
But how it effects on orbitals and electronic cloud? Will it produce a virtual oscillations of atom in space (displacing to one side and later to opposite)?

[ferenc_karsai]

I'm not entirely sure to what you want out with your question.
The electronic states are calculated at every step after the ions have moved, so there is no direct influence of the thermostat on the electronic states.

I guess with the second question you mean phonons.
If equilibrated the atoms will move according to the phonon modes.