Parallel eigensolvers in plane-wave Density Functional Theory

We consider the problem of parallelizing electronic structure computations in plane-wave Density Functional Theory. Because of the limited scalability of Fourier transforms, parallelism has to be found at the eigensolver level. We show how a recently proposed algorithm based on Chebyshev polynomials...

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Bibliographic Details
Published in:Computer physics communications 2015-02, Vol.187, p.98-105
Main Authors: Levitt, Antoine, Torrent, Marc
Format: Article
Language:English
Subjects:
ABINIT
Algorithms
Blocking
Chebyshev filtering
Computation
Condensed Matter
Density Functional Theory
Electronic structure
Fourier transforms
LOBPCG
Materials Science
Mathematics
Numerical Analysis
Physics
Polynomials
Processors
Projector augmented-wave
Woodbury formula
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Summary:We consider the problem of parallelizing electronic structure computations in plane-wave Density Functional Theory. Because of the limited scalability of Fourier transforms, parallelism has to be found at the eigensolver level. We show how a recently proposed algorithm based on Chebyshev polynomials can scale into the tens of thousands of processors, outperforming block conjugate gradient algorithms for large computations.
ISSN:0010-4655
1879-2944
DOI:10.1016/j.cpc.2014.10.015