Title:	Adaptive Anderson mixing for electronic structure calculations
Authors:	Novák, Matyáš Vackář, Jiří Cimrman, Robert Šipr, Ondřej
Citation:	NOVÁK, M. VACKÁŘ, J. CIMRMAN, R. ŠIPR, O. Adaptive Anderson mixing for electronic structure calculations. COMPUTER PHYSICS COMMUNICATIONS, 2023, roč. 292, č. NOV 2023, s. nestránkováno. ISSN: 0010-4655
Issue Date:	2023
Publisher:	Elsevier
Document type:	článek article
URI:	2-s2.0-85172207621 http://hdl.handle.net/11025/54849
ISSN:	0010-4655
Keywords in different language:	nonlinear solver;adapted mixing coefficient;Anderson mixing;electronic structure calculations;self-consistent cycl
Abstract in different language:	Convergence rates of iterative algorithms for solving non-linear fixed-point (or root-finding) problems depend on the quality of the solution guess done in each iteration, which is used as the starting value in the next step. To avoid instabilities and oscillations, that guess is usually constructed (mixed) as a linear combination of the newly calculated value with values from the previous iterations. The mixing algorithm constitutes a crucial component for electronic structure calculation methods based on iterative seeking for a self-consistent state. 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. In our testing cases, the newly designed Adaptive Anderson Algorithm exhibits better convergence for a broader range of initial mixing coefficients, and similar or better robustness, in comparison to the standard Anderson method. The Fortran implementation of the new algorithm and its Python wrapper are briefly described in the paper and made available for public use.
Rights:	Plný text je přístupný v rámci univerzity přihlášeným uživatelům © Elsevier
Appears in Collections:	Články / Articles (RAM) Články / Articles OBD

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