Excited State in abinitio MD

[prithwish]

Hi,
I have a doubt about the excited states in an abinitio MD calculations. Say, during a abinitio MD process, some bonds are broken in a material. Therefore, we should expect that, electrons of the corresponding atoms would be in the excited states. Now, we know DFT describes the ground state properties of a system. My question is :
In abinitio MD involving bond breakings, does the charge density ( CHGCAR ) correspond to the excited state of the electrons ?

Regards.
Prithwish

[aron]

You are performing a ground state DFT calculation, so the electrons are always in their ground state... The atomic positions are being perturbed at every ionic step according to the temperature, but the ground state electron density is always found for a fixed set of positions.