XANES calculation with PARATEC
Abstract
PARATEC (PARAllel Total Energy Code) 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. The general user's guide of the code can be found at the following URL: http://www.nersc.gov/projects/paratec/
The group of Prof. Francesco Mauri (IMPMC, Paris) is known to develop ab initio theories and methods for the calculation of spectroscopic properties in solids. In particular, XANES has been implemented within PARATEC.
Details
- Author
- Delphine Cabaret
- Platforms
- various flavors of unix
- Terms
- ??
- Homepage
- Contact
Delphine Cabaret -- <SPAM SUPPRESSION delphine DOT cabaret AT impmc DOT jussieu DOT fr>
- Citation
X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and alpha-quartz M. Taillefumier, D. Cabaret, A.-M. Flank, F. Mauri. Physical Review B (2002) 66:195107(1-8).
Screenshots
Example calculations shown at http://www-ext.lmcp.jussieu.fr/~cabaret/xanes_examples.html