Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm

François Gygi; Jean Luc Fattebert; Eric Schwegler

doi:10.1016/S0010-4655(03)00315-1

Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm

François Gygi, Jean Luc Fattebert, Eric Schwegler

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89 Scopus citations

Abstract

We show that a simultaneous diagonalization algorithm used in signal processing applications can be used in the context of electronic structure calculations to efficiently compute Maximally Localized Wannier Functions (MLWFs). Applications to calculations of MLWFs in molecular and solid systems demonstrate the efficiency of the approach. We also present and discuss a parallel version of the algorithm. An extension of the concept of MLWF to generalized minimum spread wavefunctions is proposed.

Original language	English
Pages (from-to)	1-6
Number of pages	6
Journal	Computer Physics Communications
Volume	155
Issue number	1
DOIs	https://doi.org/10.1016/S0010-4655(03)00315-1
State	Published - Sep 1 2003
Externally published	Yes

Funding

We would like to thank J.-F. Cardoso for correspondence regarding the Cardoso–Souloumiac algorithm. This work was performed under the auspices of the U.S. Department of Energy by University of California Lawrence Livermore National Laboratory under contract No. W-7405-Eng-48.

Funders	Funder number
Lawrence Livermore National Laboratory

Keywords

First-principles molecular dynamics
Simultaneous diagonalization
Wannier functions

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10.1016/S0010-4655(03)00315-1

Cite this

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Computation of Maximally Localized Wannier Functions using a simultaneous diagonalization algorithm

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Keywords

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