PARATEC
{{nofootnotes|date=November 2018}}
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
- {{cite journal | last1=Pfrommer | first1=Bernd G | last2=Demmel | first2=James | last3=Simon | first3=Horst | title=Unconstrained Energy Functionals for Electronic Structure Calculations | journal=Journal of Computational Physics | publisher=Elsevier BV | volume=150 | issue=1 | year=1999 | issn=0021-9991 | doi=10.1006/jcph.1998.6181 | pages=287–298| url=https://digital.library.unt.edu/ark:/67531/metadc702992/ }}
- {{cite journal | last1=Taillefumier | first1=Mathieu | last2=Cabaret | first2=Delphine | last3=Flank | first3=Anne-Marie | last4=Mauri | first4=Francesco | title=X-ray absorption near-edge structure calculations with the pseudopotentials: Application to the K edge in diamond and α-quartz | journal=Physical Review B | publisher=American Physical Society (APS) | volume=66 | issue=19 | date=2002-11-18 | issn=0163-1829 | doi=10.1103/physrevb.66.195107 | page=195107| arxiv=cond-mat/0207733 | s2cid=53308221 }}
External links
- [http://www.nersc.gov/users/software/applications/materials-science/paratec/ PARATEC home page]