Permanent staff : Yves Joly
Former PhD student: Oana Bunau
The last generation of synchrotron and the free electron lasers make possible the recording of data up to now unattainable. The interpretation of these data is of fundamental interest for the understanding of the phenomena in play. It is also of high importance for the description of the characteristics of the analyzed materials.
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 in bulk or SRXD for surfaces) 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.
Team’s papers related to the development or applications of the FDMNES code
Collaborations related to the development or the use of the FDMNES code
Code for the simulation of x-ray absorption spectroscopies (XANES, XMCD, NRIXS-X-ray Raman, RXD-REXS-DAFS, SRXD)
Main theoretical means used in FDMNES to simulate x-ray absorption spectroscopies