Parallel eigensolvers in plane-wave Density Functional Theory

Antoine Levitt (1) , Marc Torrent (1)

1 DAM/DIF - DAM Île-de-France

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.

Mots clés: Density Functional Theory; ABINIT; Projector Augmented-Wave; Chebyshev filtering; LOBPCG; Woodbury formula

Domaines: Science des matériaux [cond-mat.mtrl-sci]; Analyse numérique [math.NA]

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⟩