ASFMS: A Program Package for ab initio Calculation of Absorption Spectra by Full Multiple Scattering
Full article
| Общее |
Language:
Английский,
Genre:
Full article,
Status:
Published,
Source type:
Original
|
| Journal |
Computational Materials Science
ISSN: 0927-0256
|
| Output data |
Year: 2006,
Volume: 36,
Number: 1-2,
Pages: 184-188
Pages count
: 5
DOI:
10.1016/j.commatsci.2005.03.023
|
| Tags |
EXAFS, Multiple scattering, SCF, XANES, XAS |
| Authors |
Ruzankin S.Ph.
1
|
| Affiliations |
| 1 |
Boreskov Institute of Catalysis SB RAS
|
|
Funding (1)
|
1
|
Netherlands Organisation for Scientific Research
|
047.015.004
|
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.