PARATEC explained
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. Calculations of XANES within such a full-potential approach has been implemented within PARATEC.
The total energy minimization of the electrons can be done by two methods: (i) the more traditional self-consistent field (SCF) method and (ii) direct minimization (currently only implemented for systems with a gap) of the total energy.
References
- Pfrommer . Bernd G . Demmel . James . Simon . Horst . Unconstrained Energy Functionals for Electronic Structure Calculations . Journal of Computational Physics . Elsevier BV . 150 . 1 . 1999 . 0021-9991 . 10.1006/jcph.1998.6181 . 287–298.
- Taillefumier . Mathieu . Cabaret . Delphine . Flank . Anne-Marie . Mauri . Francesco . X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α-quartz . Physical Review B . American Physical Society (APS) . 66 . 19 . 2002-11-18 . 0163-1829 . 10.1103/physrevb.66.195107 . 195107. cond-mat/0207733 . 53308221 .
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