Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 28: Electronic Structure Theory: General I

O 28.1: Vortrag

Dienstag, 13. März 2018, 10:30–10:45, MA 141

ELPA-AEO: improvements to the eigensolver targetting electronic-structure theoryAndreas Marek1, Hermann Lederer1, Christian Carbogno2, Matthias Scheffler2, Lydia Nemec3, •Christoph Scheurer3, and Karsten Reuter31MPCDF, MPG, Garching — 2Fritz-Haber Institut, MPG, Berlin — 3Theoretical Chemistry, TUM, Garching

ELPA is a leading state-of-the-art library of massively parallel, highly scalable direct eigensolver routines.[1,2] It is heavily used by many application programs, e.g. from electronic-structure theory, such as FHI-aims, VASP, Quantum Espresso, or CP2K.

The ongoing ELPA-AEO project (BMBF 01IH15001) joins groups from numerical mathematics, computer science, high-performance computing, electronic structure theory, and theoretical chemistry and physics to develop algorithmic extensions and optimizations with an impact at the application level.[3] In this contribution we report on recent achievements and changes to the library. Application-level showcases with the electronic-structure code FHI-aims are presented and an outlook on new functionality is given.

[1] http://elpa.mpcdf.mpg.de
A. Marek et al., J. Phys.: Condens. Matter 26 (2014), 213201
    DOI: 10.1088/0953-8984/26/21/213201

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