TY - JOUR UR - http://stacks.iop.org/1742-6596/712/i=1/a=012004 T1 - Finite difference method accelerated with sparse solvers for structural analysis of the metal-organic complexes A1 - A A Guda and S A Guda and M A Soldatov and K A Lomachenko and A L Bugaev and C Lamberti and W Gawelda and C Bressler and G Smolentsev and A V Soldatov and Y Joly Y1 - 2016 SP - 012004 JF - Journal of Physics: Conference Series VL - 712 IS - 1 SN - 1742-6596 N2 - 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. ER -