Fast iterative interior eigensolver for millions of atoms

Gerald Jordan; Martijn Marsman; Yoon-Suk Kim; Georg Kresse

doi:10.1016/j.jcp.2012.04.010

Fast iterative interior eigensolver for millions of atoms

Gerald Jordan (Corresponding author), Martijn Marsman, Yoon-Suk Kim, Georg Kresse

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Abstract

We show that a combination of the Generalized Davidson method and harmonic Ritz values (called harmonic Davidson) is well-suited for solving large interior eigenvalue problems using a plane wave basis. The algorithm enables us to calculate impurity and band edge states for systems of 100,000 atoms in about one day on 32 cores. We demonstrate the capabilities of the method by calculating the electronic states of a large GaAs quantum dot embedded in an AlAs matrix.

Original language	English
Pages (from-to)	4836-4847
Number of pages	12
Journal	Journal of Computational Physics
Volume	231
Issue number	14
DOIs	https://doi.org/10.1016/j.jcp.2012.04.010
Publication status	Published - 2012

Austrian Fields of Science 2012

103018 Materials physics

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10.1016/j.jcp.2012.04.010

Cite this

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title = "Fast iterative interior eigensolver for millions of atoms",

abstract = "We show that a combination of the Generalized Davidson method and harmonic Ritz values (called harmonic Davidson) is well-suited for solving large interior eigenvalue problems using a plane wave basis. The algorithm enables us to calculate impurity and band edge states for systems of 100,000 atoms in about one day on 32 cores. We demonstrate the capabilities of the method by calculating the electronic states of a large GaAs quantum dot embedded in an AlAs matrix.",

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AB - We show that a combination of the Generalized Davidson method and harmonic Ritz values (called harmonic Davidson) is well-suited for solving large interior eigenvalue problems using a plane wave basis. The algorithm enables us to calculate impurity and band edge states for systems of 100,000 atoms in about one day on 32 cores. We demonstrate the capabilities of the method by calculating the electronic states of a large GaAs quantum dot embedded in an AlAs matrix.

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DO - 10.1016/j.jcp.2012.04.010

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JO - Journal of Computational Physics

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ER -

Fast iterative interior eigensolver for millions of atoms

Abstract

Austrian Fields of Science 2012

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