Mixing algorithms for fixed-point iterations in self-consistent electronic structure calculations
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F18%3A43955105" target="_blank" >RIV/49777513:23520/18:43955105 - isvavai.cz</a>
Alternative codes found
RIV/49777513:23640/18:43955105
Result on the web
<a href="http://dx.doi.org/10.21495/91-8-613" target="_blank" >http://dx.doi.org/10.21495/91-8-613</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.21495/91-8-613" target="_blank" >10.21495/91-8-613</a>
Alternative languages
Result language
angličtina
Original language name
Mixing algorithms for fixed-point iterations in self-consistent electronic structure calculations
Original language description
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 fixed-point 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.
Czech name
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Czech description
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Classification
Type
D - Article in proceedings
CEP classification
—
OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2018
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Article name in the collection
PROCEEDINGS OF ENGINEERING MECHANICS 2018
ISBN
978-80-86246-91-8
ISSN
1805-8248
e-ISSN
1805-8256
Number of pages
4
Pages from-to
613-616
Publisher name
Institute of Theoretical and Applied Mechanics of the Czech Academy of Sciences
Place of publication
Prague
Event location
Svratka
Event date
May 14, 2018
Type of event by nationality
CST - Celostátní akce
UT code for WoS article
000465489800153