Lewis, James P. and Glaesemann, Kurt R. and Voth, Gregory A. and Fritsch, Juergen and Demkov, Alexander A. and Ortega, Jose and Sankey, Otto F. (2001) Further developments in the local-orbital density-functional-theory tight-binding method. PHYSICAL REVIEW B, 64 (19): 195103. ISSN 1098-0121, 1550-235X
Full text not available from this repository.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 sp(2) 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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | GENERALIZED GRADIENT APPROXIMATION; NORM-CONSERVING PSEUDOPOTENTIALS; MOLECULAR-DYNAMICS SIMULATIONS; HYDROGEN-BONDED SYSTEMS; III-V NITRIDES; ELECTRONIC-STRUCTURE; EXTREMAL PROPERTIES; CORRELATION-ENERGY; GROUND-STATE; BASIS-SETS; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 24 Nov 2021 10:04 |
| Last Modified: | 24 Nov 2021 10:04 |
| URI: | https://pred.uni-regensburg.de/id/eprint/40938 |
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