The aim of the FDMNES project is to supply to the community a user friendly code to simulate x-ray spectroscopies, linked to the real absorption (XANES, XMCD) or resonant scattering (RXD) of the synchrotron radiation. This ab initio approach, wants to eliminate all the methodological parameters. First mainly mono-electronic, using the functionnal density theory (DFT), it includes now multi-electronics advances with the use of the time dependant DFT (TD-DFT) for a better taking into account of the excited states linked to the photon-matter interaction. It includes also the Hubbard correction (LDA+U) for a better description of the so called correlated materials.
|Licenses||Site or group licence|
|Categories||Sample simulation XAFS Spectroscopies DFT/HFT|
|Hardware Requirements||-||Platforms||Linux Windows|
At the ESRF
Installed on the central cluster and callable via:
At Diamond Light Source
FDMNES is installed into the modules system and can be loaded via:
To run the single threaded executable:
To run the MPI capable version, which was built with support for MUMPS, SCOTCH, SCALAPACK and OPENBLAS:
It is recommended to set the number of processes and/or nodes using the appropriate options for
|Documentation / Tutorials|
Readme file: /sware/exp/fdmnes/Readme_ESRF.txt
User manual: /sware/exp/fdmnes/Manuel_Eng.pdf
Phys. Rev. B 63, 125120 (2001) Y. Joly, "X-ray absorption near-edge structure calculations beyond the muffin-tin approximation"
|Instruments||BM08 (ESRF) BM20A (ESRF) BM23 (ESRF) BM30B (ESRF) ID12 (ESRF) ID21 (ESRF) ID24 (ESRF) ID26 (ESRF)|