Developing the MTO formalism.

Andersen O. K., Saha-Dasgupta T., Tank R. W., Arcangeli C., Jepsen O., Krier G.

Max-Planck-Institut FKF, Stuttgart, D-70569, Germany

The TB-LMTO-ASA method is reviewed and generalized to an accurate and robust TB-NMTO minimal-basis method, which solves Schrodinger'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: 

in terms of kinked partial waves, , evaluated on the mesh, . This basis solves Schrodinger's equation for the MT-potential to within an error proportional to . The Lagrange matrix-coefficients, , 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 proportional to . A method for obtaining orthonormal NMTO sets is given and several applications are presented. 

A reprint of this paper can be obtained from cond-mat in Germany or in the US

Electronic Structure and Physical Properties of Solids. The Uses of the LMTO Method, ed. H. Dreyssé. Berlin/Heidelberg: Springer (2000). Lect. Notes Phys., 535 3-84, 2000.

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