The aim of ELSA code is to apply the density functional method using the PAW pseudopotential and the plane wave basis set for X-ray emission and absorption spectra calculation. Our implementation allows to perform computer simulation of XES/NEXAFS spectra for any system of interest, which is possible to treat with the VASP code. Moreover, it provides some useful tools, such as spatial decomposition of X-ray intensity into intra-atomic and transferred from ligand atoms contributions that is closely connected to charge localisation and redistribution during radiative transition.
The code was tested on a number of systems: from magnesium and zinc oxides to simple magnesium and aluminium metals and graphene. For all cases excellent agreement between theory and experiment was demonstrated.
The full software manual as well as the description of the theory used in ELSA software can be found here.
The following manuscripts can be used as the reference works for the ELSA software:
☆ E. N. Voloshina et al., “Theoretical description of x-ray absorption spectroscopy of the graphene-metal interfaces”, J. Chem. Phys. 138, 154706 (2013); arXiv:1303.7407 [cond-mat.mtrl-sci].
☆ R. E. Ovcharenko et al., “Specific many-electron effects in x-ray spectra of simple metals and graphene”, Phys. Chem. Chem. Phys. 15, 6749 (2013); arXiv:1303.3458 [cond-mat.mtrl-sci].
Please, cite them if you use ELSA software in your research.
This software is fully free. In order to obtain its executable binaries, please send your request on e-mail address: email@example.com.
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License. To view a copy of this license, visit CreativeCommons.org.