| 词条 | PARATEC |
| 释义 |
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[https://dx.doi.org/10.1006/jcph.1998.6181 B.G. Pfrommer, J. Demmel, and H. Simon, “ Unconstrained Energy Functionals for Electronic Structure Calculations”, J. Comput. Phys. 150, 287 (1999)] [https://dx.doi.org/10.1103/PhysRevB.66.195107 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
1 : Physics software |
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