ASFMS: A Program Package for ab initio Calculation of Absorption Spectra by Full Multiple Scattering
Computational Materials Science
||EXAFS, Multiple scattering, SCF, XANES, XAS
Boreskov Institute of Catalysis SB RAS
Netherlands Organisation for Scientific Research
The program package ASFMS for ab initio self-consistent field (SCF) all-electron full multiple scattering (MS) computations of electron structure and absorption spectra of large systems was developed. ASFMS can compute the X-ray absorption fine structure (XAFS) and near-edge structure (XANES) spectra.
Unlike other programs ASFMS can be applied to calculations of pre-edge structure and transition intensity in ultraviolet region. Another advantage of ASFMS consists in using additional cluster boundary conditions for modeling of ionic and covalent solids. Effective algorithms are implemented to reduce the time of the computation and storage.