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EAS3 is a software toolkit for reading and writing structured binary data with geometry information and for postprocessing of these data. It is meant to exchange floating-point data according to IEEE standard between different computers, to modify them or to convert them into other file formats. It can be used for all kinds of structured data sets. It is mainly used in the field of direct numerical simulations.
The FDMNES program calculates the spectra of different spectroscopies related to the real or virtual absorption of x-ray in material. It gives the absorption cross sections of photons around the ionization edge, that is in the energy range of XANES. The calculation is performed with all conditions of rectilinear or circular polarization. In the same way, it calculates the structure factors and intensities of anomalous or resonant diffraction spectra.
FEFF is a software program used in x-ray absorption spectroscopy. It contains self-consistent real space multiple-scattering code for simultaneous calculations of x-ray-absorption spectra and electronic structure. Output includes extended x-ray-absorption fine structure (EXAFS), full multiple scattering calculations of various x-ray absorption spectra (XAS) and projected local densities of states (LDOS). The spectra include x-ray absorption near edge structure (XANES), x-ray natural circular dichroism (XNCD), and non-resonant x-ray emission spectra. Calculations of the x-ray scattering amplitude and spin dependent calculations of x-ray magnetic circular dichroism (XMCD) and spin polarized x-ray absorption spectra are also possible, but less automated.
PARATEC is a package that performs ab initio quantum mechanical total energy calculations using pseudopotentials and a plane wave basis set. PARATEC is designed primarily for a massively parallel computing platform, and can run on serial machines. Calculations of XANES within such a full-potential approach has been implemented within PARATEC.
References
- ↑ G. Smolentsev and A. Soldatov, Quantitative local structure refinement from XANES: multi-dimensional interpolation approach J. Synchrotron Rad. 13, 19 (2006)
- ↑ G. Smolentsev and A.V. Soldatov, FitIt: New software to extract structural information on the basis of XANES fitting, Comp. Mater. Sci. 39, 569 (2007)
- ↑ C. Battocchio, F. D’Acapito, G. Smolentsev, A.V. Soldatov, I. Fratoddi, G. Contini, I. Davoli, G. Polzonetti and S. Mobilio, XAS study of a Pt-containing rod-like organometallic polymer, Chem. Phys. 325, 422 (2006)