Band gap corrections for molecules and solids using Koopmans theorem and Wannier functions

2015/02/27 by Jie Ma, Lin‐Wang Wang, Ma, Jie +1
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Chemical and Physical Properties of Materials #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.1502.07992

openalex publication_date 2015/02/27 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28

Abstract

We have proposed a method for correcting the Kohn-Sham eigen energies in the density functional theory (DFT) based on the Koopmans theorem using Wannier functions. The method provides a general approach applicable for molecules and solids for electronic structure calculations. It does not have any adjustable parameters and the computational cost is at the DFT level. For solids, the calculated eigen energies agree well with the experiments for not only the band gaps, but also the energies of other valence and conduction bands. For molecules, the calculated eigen energies agree well with the experimental ionization potentials and electron affinities, and show better trends than the traditional Delta-self-consistent-field (?SCF) results.

Related

• Density functional theory and the band gap problem
• Koopmans spectral functionals in periodic-boundary conditions
• Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation
• Continuous corrections to the molecular Kohn-Sham gap and virtual orbitals
• Improving results by improving densities: Density-corrected density functional theory