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The Slater-Koster tight-binding method: A computationally efficient and accurate approach

Publication ,  Journal Article
Papaconstantopoulos, DA; Mehl, MJ
Published in: Journal of Physics Condensed Matter
March 19, 2003

In this article we discuss the Slater-Koster (SK) tight-binding (TB) method from the perspective of our own developments and applications to this method. We first present an account of our work in constructing TB Hamiltonians and applying them to a variety of calculations which require an accurate representation of the electronic energy bands and density of states. In the second part of the article we present the Naval Research Laboratory TB method, wherein we demonstrate that this elaborate scheme can accurately account for both the band structure and total energy of a given system. The SK parameters generated by this method are transferable to other structures and provide the means for performing computationally demanding calculations of fairly large systems. These calculations, including molecular dynamics, are of comparable accuracy to first-principles calculations and three orders of magnitude faster.

Duke Scholars

Published In

Journal of Physics Condensed Matter

DOI

ISSN

0953-8984

Publication Date

March 19, 2003

Volume

15

Issue

10

Related Subject Headings

  • Fluids & Plasmas
  • 5104 Condensed matter physics
  • 4018 Nanotechnology
  • 4016 Materials engineering
  • 1007 Nanotechnology
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics
 

Citation

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Papaconstantopoulos, D. A., & Mehl, M. J. (2003). The Slater-Koster tight-binding method: A computationally efficient and accurate approach. Journal of Physics Condensed Matter, 15(10). https://doi.org/10.1088/0953-8984/15/10/201
Papaconstantopoulos, D. A., and M. J. Mehl. “The Slater-Koster tight-binding method: A computationally efficient and accurate approach.” Journal of Physics Condensed Matter 15, no. 10 (March 19, 2003). https://doi.org/10.1088/0953-8984/15/10/201.
Papaconstantopoulos DA, Mehl MJ. The Slater-Koster tight-binding method: A computationally efficient and accurate approach. Journal of Physics Condensed Matter. 2003 Mar 19;15(10).
Papaconstantopoulos, D. A., and M. J. Mehl. “The Slater-Koster tight-binding method: A computationally efficient and accurate approach.” Journal of Physics Condensed Matter, vol. 15, no. 10, Mar. 2003. Scopus, doi:10.1088/0953-8984/15/10/201.
Papaconstantopoulos DA, Mehl MJ. The Slater-Koster tight-binding method: A computationally efficient and accurate approach. Journal of Physics Condensed Matter. 2003 Mar 19;15(10).
Journal cover image

Published In

Journal of Physics Condensed Matter

DOI

ISSN

0953-8984

Publication Date

March 19, 2003

Volume

15

Issue

10

Related Subject Headings

  • Fluids & Plasmas
  • 5104 Condensed matter physics
  • 4018 Nanotechnology
  • 4016 Materials engineering
  • 1007 Nanotechnology
  • 0912 Materials Engineering
  • 0204 Condensed Matter Physics