Calculating Formation Energies using DFT + U
Posted: Thu Aug 19, 2021 12:31 am
Hi,
I am trying to calculate the formation energies of compounds using DFT + U. As the constituent elements are either metals or gases (thus have no band gaps), I am wondering if I would need to calculate only the energies of the compounds with DFT + U and use regular DFT energies for the constituent elements, or if I would need to use a U correction for each constituent element energy calculation as well.
Thank you!
I am trying to calculate the formation energies of compounds using DFT + U. As the constituent elements are either metals or gases (thus have no band gaps), I am wondering if I would need to calculate only the energies of the compounds with DFT + U and use regular DFT energies for the constituent elements, or if I would need to use a U correction for each constituent element energy calculation as well.
Thank you!