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Download FDMNES

A set containing Windows 32 and 64 bits, Mac OS, and Linux 64 bits executables, the fortran 95 routines, examples of indata files, and a manual can be freely downloaded:

 

Release (2017/11/21)

The linux executable parallelized under MPI can also be downloaded:

FDMNES_Parallel

 

In case of publication linked to the use of this code, thanks to cite:

O. Bunau and Y. Joly
"Self-consistent aspects of x-ray absorption calculations"
J. Phys.: Condens. Matter 21, 345501 (2009).

Thanks to the work of Guda, Soldatov et al., Rostov, Russia, the releases from April 2015 are highly faster for simulations using the finite difference method, by the use of the MUMPS library. When using this technique please cite also:

S. A. Guda, A. A. Guda, M. A. Soldatov, K. A. Lomachenko , A. L. Bugaev, C. Lamberti, W. Gawelda, C. Bressler, G. Smolentsev, A. V. Soldatov, Y. Joly
"Optimized Finite Difference Method for the Full-Potential XANES Simulations: Application to Molecular Adsorption Geometries in MOFs and Metal-Ligand Intersystem Crossing Transients"
J. Chem. Theory Comput. 11, 4512-4521 (2015).

From October 2015, the code contains the FDMX extension by Bourke and Chantler, Melbourne University, Australia. When using it, thanks to cite :

Jay Daniel Bourke, Christopher Thomas Chantler and Yves Joly
"Extended X-ray Absorption Fine Structure Calculations Using the Finite Difference Method"
J. Synchrotron Rad. 23, 551-559 (2016).

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