Engineering Mechanics

Proceedings Vol. 24 (2018)

ENGINEERING MECHANICS 2018

24th INTERNATIONAL CONFERENCE
May 14 – 17, 2018, Svratka, Czech Republic

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Editors: Cyril Fischer and Jiří Náprstek

ISBN 978-80-86246-88-8 (printed)
ISBN 978-80-86246-91-8 (electronic)
ISSN 1805-8248 (printed)
ISSN 1805-8256 (electronic)

list of papers scientific commitee

Mixing algorithms for fixed-point iterations in self-consistent electronic structure calculations

Novák M., et al.
pages 613 - 616, full text

In ab-initio calculations of electronic structure and material properties within the density-functional theory (DFT) framework, a self-consistent stationary state of a many-electron system is sought by a fixedpoint iteration of Kohn-Sham equations, the so called DFT loop. One of the key components needed for fast convergence is to apply a suitable mixing of new and previous states in the DFT loop. We discuss performance of the standard Anderson/Pulay class mixing algorithms as well as a newly proposed adaptable hybrid scheme that combines those approaches so as to accelerate the convergence. The scheme is used within our computer implementation of a new robust ab-initio real-space code based on (i) density functional theory, (ii) finite element method and (iii) environment-reflecting pseudopotentials.

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All papers were reviewed by members of the scientific committee.

Engineering Mechanics

International Conference

Proceedings Vol. 24 (2018)

ENGINEERING MECHANICS 2018