DFT+U and surface calculations
Posted: Wed May 25, 2011 9:32 pm
Hello:
I'm wondering if it is necessary to include on-site Coulomb energy when you are performing DFT calculations over surface transition metals (even metal oxides with this kind of metals), when you are studying adsorption, desorption or dissociation energies. I mean, for example, a system of an X molecule and a Rh surface to investigate dissociation energies of this molecule, do I have to use DFT+U correction? or just avoiding the use of a U value.
Thanks for your answers...
I'm wondering if it is necessary to include on-site Coulomb energy when you are performing DFT calculations over surface transition metals (even metal oxides with this kind of metals), when you are studying adsorption, desorption or dissociation energies. I mean, for example, a system of an X molecule and a Rh surface to investigate dissociation energies of this molecule, do I have to use DFT+U correction? or just avoiding the use of a U value.
Thanks for your answers...