Article Dans Une Revue Computer Physics Communications Année : 2015

Parallel eigensolvers in plane-wave Density Functional Theory

Résumé

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.

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hal-01323703 , version 1 (09-04-2019)

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Antoine Levitt, Marc Torrent. Parallel eigensolvers in plane-wave Density Functional Theory. Computer Physics Communications, 2015, 187, pp.98-105. ⟨10.1016/j.cpc.2014.10.015⟩. ⟨hal-01323703⟩
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