Tight-binding parametrization of transition metal elements from LCAO ab initio Hamiltonians

Akito Taneda, Keivan Esfarjani, Zhi Qiang Li, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

We have performed ab initio calculations of Cu clusters using the DVM method [1]. The knowledge of the Hamiltonian matrix allows us to construct a tight-binding parameter set which reproduces the same eigenvalues. Furthermore, from the ab initio total energies, we construct an additional short-range repulsive interaction, which added to the tight-binding eigenvalues, yields the total energy. We have thus a tight-binding parametrization that allows us to perform molecular dynamics simulations of Cu clusters. We hope to use the same technique to get the tight-binding parameters of other magnetic and nonmagnetic transition metal atoms.

Original languageEnglish
Pages (from-to)343-347
Number of pages5
JournalComputational Materials Science
Volume9
Issue number3-4
Publication statusPublished - 1998 Jan 1

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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