000022836 001__ 22836
000022836 005__ 20220110134529.0
000022836 04107 $$aeng
000022836 046__ $$k2018-05-14
000022836 100__ $$aNovák, M.
000022836 24500 $$aMixing algorithms for fixed-point iterations in self-consistent electronic structure calculations

000022836 24630 $$n24.$$pEngineering Mechanics 2018
000022836 260__ $$bInstitute of Theoretical and Applied Mechanics of the Cech Academy of Sciences, Prague
000022836 506__ $$arestricted
000022836 520__ $$2eng$$aIn 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 fixedpoint 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.

000022836 540__ $$aText je chráněný podle autorského zákona č. 121/2000 Sb.
000022836 653__ $$afixed-point mixing, finite element method, electronic structure, density functional theory

000022836 7112_ $$aEngineering Mechanics 2018$$cSvratka, CZ$$d2018-05-14 / 2018-05-17$$gEM2018
000022836 720__ $$aNovák, M.$$iet, al.
000022836 8560_ $$ffischerc@itam.cas.cz
000022836 8564_ $$s908172$$uhttps://invenio.itam.cas.cz/record/22836/files/613.pdf$$yOriginal version of the author's contribution in proceedings, page , section FRA.
000022836 962__ $$r21225
000022836 980__ $$aPAPER