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Adaptive Anderson mixing for electronic structure calculations
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SYSNO ASEP 0576991 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Adaptive Anderson mixing for electronic structure calculations Author(s) Novák, Matyáš (FZU-D) ORCID
Vackář, Jiří (FZU-D) RID, ORCID
Cimrman, R. (CZ)
Šipr, Ondřej (FZU-D) RID, ORCIDNumber of authors 4 Article number 108865 Source Title Computer Physics Communications. - : Elsevier - ISSN 0010-4655
Roč. 292, Nov (2023)Number of pages 18 s. Language eng - English Country NL - Netherlands Keywords nonlinear solver ; adapted mixing coefficient ; Anderson mixing ; electronic structure calculations ; self-consistent cycle Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects GA23-04746S GA ČR - Czech Science Foundation (CSF) Method of publishing Limited access Institutional support FZU-D - RVO:68378271 UT WOS 001079196200001 EID SCOPUS 85172207621 DOI https://doi.org/10.1016/j.cpc.2023.108865 Annotation This paper reviews several mixing algorithms for electronic structure calculations. The most important numerically confirmed finding is that the calculation speed depends more on the choice of the so-called “mixing coefficient” than on the choice of a particular algorithm. Then a new method allowing an automatic adaptation of this coefficient is proposed, implemented, and tested on various solid-state structures within three electronic structure calculation codes. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2024 Electronic address https://doi.org/10.1016/j.cpc.2023.108865
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