Full-potential multiple scattering calculations of solids and molecules within the FEFF10 code

The real-space multiple scattering FEFF codes have been in wide use for calculations of a multitude of spectroscopies, [1,2] with the most common being EXAFS and XANES. However, the limitation to spherical muffin-tin potentials has been a roadblock to accurate calculations of various interesting materials, such as layered materials, small molecules, and surface effects. Here we present an extension to the FEFF10 code that takes into account full, non-spherical potentials based on the treatment of Ankudinov et al. [3]. These potentials can be calculated within FEFF or taken from external DFT or quantum chemistry codes and used as input. We show that this approach yields accurate densities of states and spectra both for small molecules and solids, that compare well with those of other codes and with experimental results.



[1] J. J. Rehr and R. C. Albers, Rev. Mod. Phys. 72, 621 (2000)

[2] Kas et al, Phys. Chem. Chem. Phys., 2022,24, 13461-13473

[3] A L Ankudinov and J J Rehr 2005 Phys. Scr. 2005 24