0576991 - FZÚ 2024 RIV NL eng J - Journal Article
Novák, Matyáš - Vackář, Jiří - Cimrman, R. - Šipr, Ondřej
Adaptive Anderson mixing for electronic structure calculations.
Computer Physics Communications. Roč. 292, Nov (2023), č. článku 108865. ISSN 0010-4655. E-ISSN 1879-2944
R&D Projects: GA ČR(CZ) GA23-04746S
Institutional support: RVO:68378271
Keywords : nonlinear solver * adapted mixing coefficient * Anderson mixing * electronic structure calculations * self-consistent cycle
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 7.2, year: 2023 ; AIS: 2.091, rok: 2023
Method of publishing: Limited access
Result website:
https://doi.org/10.1016/j.cpc.2023.108865DOI: https://doi.org/10.1016/j.cpc.2023.108865

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.
Permanent Link: https://hdl.handle.net/11104/0346769