Kopsavilkums
Within the framework of density functional theory, the LDA-1/2 method is an alternative to hybrid functionals, capable of reaching similar accuracy in electronic-structure calculations, but at the computational cost of semilocal functionals. In this manuscript, we report the implementation of the LDA-1/2 method in the all-electron full-potential code exciting. We exemplify the performance of our implementation by calculating band gaps of semiconductors and highest occupied energy levels of atoms.
| Oriģinālvaloda | Angļu |
|---|---|
| Lapas (no-līdz) | 263-268 |
| Lapu skaits | 6 |
| Žurnāls | Computer Physics Communications |
| Sējums | 220 |
| DOIs | |
| Publikācijas statuss | Publicēts - nov. 2017 |
| Ārēji publicēts | Jā |
OECD Zinātnes nozare
- 1.1 Matemātika
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