The Slater-Koster tight-binding method: A computationally efficient and accurate approach
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.
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Related Subject Headings
- Fluids & Plasmas
- 5104 Condensed matter physics
- 4018 Nanotechnology
- 4016 Materials engineering
- 1007 Nanotechnology
- 0912 Materials Engineering
- 0204 Condensed Matter Physics
Citation
Published In
DOI
ISSN
Publication Date
Volume
Issue
Related Subject Headings
- Fluids & Plasmas
- 5104 Condensed matter physics
- 4018 Nanotechnology
- 4016 Materials engineering
- 1007 Nanotechnology
- 0912 Materials Engineering
- 0204 Condensed Matter Physics