Multiparameter iterative convergence accelerator for crystalline LCGTO calculations

Autor:	J. C. Boettger, S. B. Trickey
Rok vydání:	1984
Předmět:	Electron density Hardware and Architecture Iterative method Simple (abstract algebra) Convergence (routing) Calculus General Physics and Astronomy Electronic structure Electronic band structure Reduction (mathematics) Fourier series Mathematics Computational physics
Zdroj:	Computer Physics Communications. 32:361-365
ISSN:	0010-4655
DOI:	10.1016/0010-4655(84)90053-5
Popis:	A novel utilization of the multiparameter dynamical convergence accelerator introduced by Pratt for atomic electronic structure calculations is presented for the Wang-Callaway LCGTO energy band codes. The instabilities in the original Pratt technique are shown to arise from its application to r-space potentials and are eliminated rigorously by applying the technique instead to the Fourier coefficients of the electron density. Test results for both Ne and Al show a 20–35% reduction in the number of iterations necessary to achieve self-consistency depending on the criterion used. The simple modifications necessary to implement the technique are outlined.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::4e450223382689f1ce836540d4234bb0 https://doi.org/10.1016/0010-4655(84)90053-5 Zobrazit plný text záznamu