How to find HOMO-LUMO or conduction-valence band energy levels of any material?

Hi Cagla,

Are you just looking for the band gap by any chance? The solid state analogues to the HOMO and LUMO are valence band maximum and the conduction band minimum. The difference is the band gap, which we report. The band edges provide a way to reference this to vacuum. These calculations are VERY expensive, and we are unlikely to perform them for all the materials in the Materials Project.