The LDA-1/2 method applied to atoms and molecules

Abstract

The LDA-1/2 method has proven to be a viable approach for calculating band gaps of semiconductors. To address its accuracy for finite systems, we apply LDA-1/2 to atoms and the molecules of the $GW100$ test set. The obtained energies of the highest-occupied molecular orbitals are validated against CCSD(T) data and the $G_0{W}_0$ approach of many-body perturbation theory. The accuracy of LDA-1/2 and $G_0{W}_0$ is found to be the same, where the latter is computationally much more involved. To get insight into the benefits and limitations of the LDA-1/2 method, we analyze the impact of each assumption made in deriving the methodology.

References in corpus (5)

• An approximation to density functional theory for an accurate calculation of band-gaps of semiconductors
• Koopmans' condition for density-functional theory
• Benchmark of GW approaches for the GW100 testset
• Microhartree Precision in Density-Functional-Theory Calculations
• Probing the LDA-1/2 method as a starting point for $G_0{W}_0$ calculations

Cited by in corpus (4)

• Electronic and optical properties of core-shell InAlN nanorods: a comparative study via LDA, LDA-1/2, mBJ and $G_0{W}_0$ methods
• Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides
• Koopmans-compliant functionals and potentials and their application to the GW100 test-set
• Challenges for Verifying and Validating Scientific Software in Computational Materials Science