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Phys. Rev. B 68, 235107 (2003) [9 pages]

Wavelet-basis calculation of Wannier functions

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Stephen D. Clow and Bruce R. Johnson
Department of Chemistry and Rice Quantum Institute, MS 600, Rice University, Houston, Texas 77005-1892, USA

Received 31 July 2003; published 15 December 2003

Wannier functions for a one-dimensional quantum system with a generic periodic potential are calculated directly using orthogonal compact support multiwavelets in conjunction with a sparse iterative method. This allows systematic elimination of error from scales both shorter and longer than the basic period. The converged values of the Wannier function and the associated energy Fourier components are analyzed, yielding improved formulas for their behavior in the important regions that are not fully asymptotic.

© 2003 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.68.235107
DOI:
10.1103/PhysRevB.68.235107
PACS:
71.15.Ap, 02.70.-c, 71.15.Dx