Using Wannier functions to improve solid band gap predictions in density functional theory.
Enforcing a straight-line condition of the total energy upon removal/addition of fractional electrons on eigen states has been successfully applied to atoms and molecules for calculating ionization potentials and electron affinities, but fails for solids due to the extended nature of the eigen orbitals. Here we have extended the straight-line condition to the removal/addition of fractional electrons on Wannier functions constructed within the occupied/unoccupied subspaces. It removes the self-interaction energies of those Wannier functions, and yields accurate band gaps for solids compared to experiments. It does not have any adjustable parameters and the computational cost is at the DFT level. This method can also work for molecules, providing eigen energies in good agreement with experimental ionization potentials and electron affinities. Our approach can be viewed as an alternative approach of the standard LDA+U procedure.
Joint Center for Artificial Photosynthesis and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
Jie
J
Ma
Joint Center for Artificial Photosynthesis and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.
Lin-Wang
LW
Wang