| Title: | Mixing algorithms for fixed-point iterations in self-consistent electronic structure calculations |
| Other Titles: | Mixovací algoritmy pro hledání pevného bodu v samo-konzistentních výpočtech elektronových struktur |
| Authors: | Novák, Matyáš Cimrman, Robert Lukeš, Vladimír Rohan, Eduard Vackář, Jiří |
| Citation: | NOVÁK, M., CIMRMAN, R., LUKEŠ, V., ROHAN, E., VACKÁŘ, J. Mixing algorithms for fixed-point iterations in self-consistent electronic structure calculations. In: Proceedings of engineering mechanics 2018. Prague: Institute of Theoretical and Applied Mechanics of the Czech Academy of Sciences, 2018. s. 613-616. ISBN 978-80-86246-88-8 , ISSN 1805-8248. |
| Issue Date: | 2018 |
| Publisher: | Institute of Theoretical and Applied Mechanics of the Czech Academy of Sciences |
| Document type: | konferenční příspěvek conferenceObject |
| URI: | http://hdl.handle.net/11025/34752 |
| ISBN: | 978-80-86246-88-8 |
| ISSN: | 1805-8248 |
| Keywords: | hledání pevného bodu mixováním;metoda konečných prvků;elektronová struktura;teorie funkcionálů hustoty |
| Keywords in different language: | fixed-point mixing;finite element method;electronic structure;density functional theory |
| Abstract: | V článku je diskutována konvergence mixovacích algoritmů pro hledání pevného bodu v samo-konzistentních výpočtech elektronových struktur, a to jak standarních, tak navržených autory. |
| Abstract in different language: | 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. |
| Rights: | © Institute of Theoretical and Applied Mechanics of the Czech Academy of Sciences |
| Appears in Collections: | Konferenční příspěvky / Conference papers (RAM) OBD |
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