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

16th International Conference on X-ray Absorption Fine Structure

Guda, A.A.^1 ; Guda, S.A.^2 ; Soldatov, M.A.^1 ; Lomachenko, K.A.^1,3 ; Bugaev, A.L.^1,3 ; Lamberti, C.^1,3 ; Gawelda, W.^4 ; Bressler, C.^4,5 ; Smolentsev, G.^1,6 ; Soldatov, A.V.^1 ; Joly, Y.^7,8

International Research Center Smart Materials, Southern Federal University, Rostov-on-Don

344090, Russia^1

Faculty of Mathematics, Mechanics and Computer Science, Southern Federal University, Rostov-on-Don

344090, Russia^2

Department of Chemistry, NIS and CrisDi Centers, Turin University, INSTM Reference Center, Turin

10125, Italy^3

European XFEL, Albert-Einstein-Ring 19, Hamburg

22761, Germany^4

The Hamburg Centre for Ultrafast Imaging (CUI)U, Universität Hamburg, Luruper Chaussee 149, Hamburg

22761, Germany^5

Paul Scherer Institute, Villigen

5232, Switzerland^6

Inst NEEL, Université Grenoble Alpes, Grenoble

38042, France^7

Institut NEEL, CNRS, Grenoble

38042, France^8

关键词: Finitedifference methods (FDM);    Gaussian elimination;    Gaussians;    High spin state;    Metal organic;    Metal-organic complexes;    Neighbourhood;    Sparse solvers;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/712/1/012004/pdf
DOI  :  10.1088/1742-6596/712/1/012004

来源: IOP

【 摘 要 】

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.