Study on the maximum accuracy of the pseudopotential density functional method with localized atomic orbitals versus plane-wave basis sets

Journal of Chemical Physics

Volumn 128, Issue 4, 2008, Pages

  Gusso, Michele ^a  

^a ENEA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIZATION; BOND LENGTH; DENSITY FUNCTIONAL THEORY; EIGENVALUES AND EIGENFUNCTIONS; NUMERICAL METHODS; OPTIMIZATION; SOFTWARE PACKAGES;

ATOMIC ORBITALS; ATOMIZATION ENERGIES;

MOLECULAR ORBITALS;

EID: 38849132148     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2821023     Document Type: Article

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