PARATEC

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 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

B.G. Pfrommer, J. Demmel, and H. Simon, “ Unconstrained Energy Functionals for Electronic Structure Calculations”, J. Comp. Phys. 150, 287 (1999)

Mathieu Taillefumier, Delphine Cabaret, Anne-Marie Flank, and Francesco Mauri "X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α-quartz" Phys. Rev. B 66, 195107 (2002)

External links

• PARATEC home page