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Developing the MTO Formalism

  • O. K. Andersen
  • T. Saha-Dasgupta
  • R. W. Tank
  • C. Arcangeli
  • O. Jepsen
  • G. Krier
Conference paper
Part of the Lecture Notes in Physics book series (LNP, volume 535)

Abstract

The TB-LMTO-ASA method is reviewed and generalized to an accurate and robust TB-NMTO minimal-basis method, which solves Schrödinger's equation to Nth order in the energy expansion for an overlapping MT-potential, and which may include any degree of downfolding. For N = 1, the simple TB-LMTO-ASA formalism is preserved.For a discrete energy mesh, the NMTO basis set may be given as: /(N) (r) = gs n ϕ (∋n, r)L(N) n in terms of kinked partial waves, ϕ (∋, r), evaluated on the mesh, ∋0,..., ∋N. This basis solves Schrödinger's equation for the MT-potential to within an error α (∋. ∋0)... (∋. ∋N). The Lagrange matrix-coeficients, L(N)n, as well as the Hamiltonian and overlap matrices for the NMTO set, have simple expressions in terms of energy derivatives on the mesh of the Green matrix, defined as the inverse of the screened KKR matrix.The variationally determined single-electron energies have errors α (∋. ∋0)2... (∋. ∋N)2. A method for obtaining orthonormal NMTO sets is given and several applications are presented.

Keywords

Partial Wave Mesh Point Spherical Wave Discrete Mesh Energy Derivative 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1999

Authors and Affiliations

  • O. K. Andersen
    • 1
  • T. Saha-Dasgupta
    • 1
  • R. W. Tank
    • 1
  • C. Arcangeli
    • 1
  • O. Jepsen
    • 1
  • G. Krier
    • 1
  1. 1.Max-Planck-Institut FKFStuttgartFRG

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