Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, Th. Frauenheim, S. Suhai, and G. Seifert
Phys. Rev. B 58, 7260 – Published 15 September 1998
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Abstract

We outline details about an extension of the tight-binding (TB) approach to improve total energies, forces, and transferability. The method is based on a second-order expansion of the Kohn-Sham total energy in density-functional theory (DFT) with respect to charge density fluctuations. The zeroth order approach is equivalent to a common standard non-self-consistent (TB) scheme, while at second order a transparent, parameter-free, and readily calculable expression for generalized Hamiltonian matrix elements may be derived. These are modified by a self-consistent redistribution of Mulliken charges (SCC). Besides the usual “band structure” and short-range repulsive terms the final approximate Kohn-Sham energy additionally includes a Coulomb interaction between charge fluctuations. At large distances this accounts for long-range electrostatic forces between two point charges and approximately includes self-interaction contributions of a given atom if the charges are located at one and the same atom. We apply the new SCC scheme to problems where deficiencies within the non-SCC standard TB approach become obvious. We thus considerably improve transferability.

  • Received 9 September 1997

DOI:https://doi.org/10.1103/PhysRevB.58.7260

©1998 American Physical Society

Authors & Affiliations

M. Elstner

  • Universität-GH, Paderborn, Fachbereich Physik, Theoretische Physik, D-33098 Paderborn, Germany
  • Department of Molecular Biophysics, German Cancer Research Center, D-69120 Heidelberg, Germany

D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, and Th. Frauenheim

  • Universität-GH, Paderborn, Fachbereich Physik, Theoretische Physik, D-33098 Paderborn, Germany

S. Suhai

  • Department of Molecular Biophysics, German Cancer Research Center, D-69120 Heidelberg, Germany

G. Seifert

  • Technische Universität, Institut für Theoretische Physik, Mommsenstrasse 13, D-01062 Dresden, Germany

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Vol. 58, Iss. 11 — 15 September 1998

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