PARATEC
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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
[edit]- Pfrommer, Bernd G; Demmel, James; Simon, Horst (1999). "Unconstrained Energy Functionals for Electronic Structure Calculations". Journal of Computational Physics. 150 (1). Elsevier BV: 287–298. doi:10.1006/jcph.1998.6181. ISSN 0021-9991.
- Taillefumier, Mathieu; Cabaret, Delphine; Flank, Anne-Marie; Mauri, Francesco (2002-11-18). "X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α-quartz". Physical Review B. 66 (19) 195107. American Physical Society (APS). arXiv:cond-mat/0207733. doi:10.1103/physrevb.66.195107. ISSN 0163-1829. S2CID 53308221.