Adaptive Anderson mixing for electronic structure calculations

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F23%3A00576991" target="_blank" >RIV/68378271:_____/23:00576991 - isvavai.cz</a>
Alternative codes found
RIV/49777513:23640/23:43969637
Result on the web
<a href="https://doi.org/10.1016/j.cpc.2023.108865" target="_blank" >https://doi.org/10.1016/j.cpc.2023.108865</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.cpc.2023.108865" target="_blank" >10.1016/j.cpc.2023.108865</a>

Result language
angličtina
Original language name
Adaptive Anderson mixing for electronic structure calculations
Original language description
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.
Czech name
—
Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2023
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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