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Electronic Structure and Transport in Non Periodic Systems: New O(N) Methods

  • D. Mayou (a1), P. E. A. Turchi (a2), S. Roche (a3) and J. P. Julien (a4)

Abstract

The mathematical theory of orthogonal polynomials and continued fractions provides efficient tools, via the recursion and related methods, for calculating diagonal elements of Green's function of tight-binding Hamiltonians. We present two recent generalizations of this formalism. The first one allows the calculation of conductivity and other linear response coefficients. The second one provides a new approach to the solution of mean-field theories of alloys. In particular it is shown that the self-consistent CPA equations can be easily solved, through a real-space calculation, for multi-component alloys based on periodic or non periodic lattices.

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Electronic Structure and Transport in Non Periodic Systems: New O(N) Methods

  • D. Mayou (a1), P. E. A. Turchi (a2), S. Roche (a3) and J. P. Julien (a4)

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