Finite difference method accelerated with sparse solvers for structural analysis of the metal-organic complexes

Finite difference method (FDM) implemented in the FDMNES software [Phys. Rev. B, 2001, 63, 125120] was revised. Thorough analysis shows, that the calculated diagonal in the FDM matrix consists of about 96% zero elements. Thus a sparse solver would be more suitable for the problem instead of traditio...

Full description

Saved in:
Bibliographic Details
Published in:Journal of physics. Conference series 2016-05, Vol.712 (1), p.12004
Main Authors: Guda, A A, Guda, S A, Soldatov, M A, Lomachenko, K A, Bugaev, A L, Lamberti, C, Gawelda, W, Bressler, C, Smolentsev, G, Soldatov, A V, Joly, Y
Format: Article
Language:English
Subjects:
Complex systems
Condensed Matter
Coordination compounds
Finite difference method
Gaussian elimination
Iron
Iterative methods
Materials Science
Mathematical analysis
Mumps
Personal computers
Physics
Software
Solvers
Structural analysis
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Finite difference method (FDM) implemented in the FDMNES software [Phys. Rev. B, 2001, 63, 125120] was revised. Thorough analysis shows, that the calculated diagonal in the FDM matrix consists of about 96% zero elements. Thus a sparse solver would be more suitable for the problem instead of traditional Gaussian elimination for the diagonal neighbourhood. We have tried several iterative sparse solvers and the direct one MUMPS solver with METIS ordering turned out to be the best. Compared to the Gaussian solver present method is up to 40 times faster and allows XANES simulations for complex systems already on personal computers. We show applicability of the software for metal-organic [Fe(bpy)3]2+ complex both for low spin and high spin states populated after laser excitation.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/712/1/012004