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Statements

Subject Item
dbr:PARATEC
rdf:type
dbo:Software
rdfs:label
PARATEC
rdfs:comment
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.
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dbc:Physics_software
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20548303
dbo:wikiPageRevisionID
978148139
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dbr:Ab_initio dbr:Computing_platform dbr:Total_energy dbr:Quantum_mechanical dbr:Electron dbr:Basis_set_(chemistry) dbc:Physics_software dbr:XANES dbr:Self-consistent_field dbr:Plane_wave dbr:Massively_parallel dbr:Pseudopotential
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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.
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