Further developments in the local-orbital density-functional-theory tight-binding method

被引:225
作者
Lewis, JP
Glaesemann, KR
Voth, GA
Fritsch, J
Demkov, AA
Ortega, J
Sankey, OF
机构
[1] Univ Utah, Henry Eyring Ctr Theoret Chem, Salt Lake City, UT 84112 USA
[2] Univ Utah, Dept Chem, Salt Lake City, UT 84112 USA
[3] Univ Regensburg, Inst Theoret Phys, D-93040 Regensburg, Germany
[4] Motorola Inc, Phys Sci Res Labs, Tempe, AZ 85284 USA
[5] Univ Autonoma Madrid, Dept Fis Teor Mat Condensada, E-28049 Madrid, Spain
[6] Arizona State Univ, Dept Phys & Astron, Tempe, AZ 85217 USA
关键词
D O I
10.1103/PhysRevB.64.195103
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
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.
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