Kohn-Sham potential with discontinuity for band gap materials
By M. Kuisma, J. Ojanen, J. Enkovaara, T. Rantala. 2010
242 citations recorded by the source corpus.
We model a Kohn-Sham potential with a discontinuity at integer particle numbers derived from the GLLB approximation of Gritsenko et al. We evaluate the Kohn-Sham gap and the discontinuity to obtain the quasiparticle gap. This allows us to compare the Kohn-Sham gaps to those obtained by accurate many-body perturbation theory based optimized potential methods. In addition, the resulting quasiparticle band gap is compared to experimental gaps. In the GLLB model potential, the exchange-correlation hole is modeled using a GGA energy density and the response of the hole to density variations is evaluated by using the common-denominator approximation and homogeneous electron gas based assumptions. In our modification, we have chosen the PBEsol potential as the GGA to model the exchange hole, and add a consistent correlation potential. The method is implemented in the GPAW code, which allows efficient parallelization to study large systems. A fair agreement for Kohn-Sham and the quasiparticle band gaps with semiconductors and other band gap materials is obtained with a potential which is as fast as GGA to calculate.
Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Geophysics
View Paper: https://www.semanticscholar.org/paper/85ee1e228a2a9313558e9dff70fe09068aa4e6f4
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In Atomic and Molecular Physics, and Optics
- Karsten Wedel Jacobsen
- Kristian Sommer Thygesen
- T. Olsen
- A. Mannodi‐Kanakkithodi
- Turab Lookman
- Rampi Ramprasad
- Ghanshyam Pilania
- Yuri Mishin
In Condensed Matter Physics
Citations in the corpus
- Machine learning bandgaps of double perovskites (2016, methodology): “1c,d) are computed using density functional theory (DFT) 41 as implemented in the GPAW code 42 with the Gritsenko, van Leeuwen, van Lenthe and Baerends potential (GLLB) 43 , further optimized for solids (-SC) by Kuisma et al. 44 .”
- The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals (2018, methodology): “For materials with a finite PBE band gap, the fundamental gap (i.e. the difference between the ionisation potential and electron affinity) also sometimes referred to as the quasiparticle gap, is calculated self-consistently using the GLLBSC [102] xc-functional with a Monkhorst – Pack k -point grid o”