Further developments in the local-orbital density-functional-theory tight-binding method
Abstract
Improvements to the Sankey-Niklewaki method [O. F. Sankey and D. J. Niklewski, Phys. Rev. B 40, 3979 (1989)] for computing total energies and forces, within an ab initio tight-binding formalism, are presented here. In particular, the improved method (called FIREBALL) uses the separable pseudopotential (Hamann or Troullier) and goes beyond the minimal sp2 basis set of the Sankey-Niklewski method, allowing for double numerical basis sets with the addition of polarization orbitals and d orbitals to the basis set. A major improvement includes the use of more complex exchange-correlation functionals, such as Becke exchange with the Lee-Yang-Parr correlation. Results for Cu and GaN band structures using d orbitals within the improved method are reported; the results for GaN are greatly improved compared to the minimal basis results. Finally, to demonstrate the flexibility of the method, results for the H2O dimer system and the energetics of a gas-phase octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine molecule are reported.
- Publication:
-
Physical Review B
- Pub Date:
- November 2001
- DOI:
- 10.1103/PhysRevB.64.195103
- Bibcode:
- 2001PhRvB..64s5103L
- Keywords:
-
- 71.15.Ap;
- 31.10.+z;
- Basis sets and related methodology;
- Theory of electronic structure electronic transitions and chemical binding