Elimination of the linearization error and improved basis-set convergence within the FLAPW method

Computer Physics Communications

Volumn 184, Issue 12, 2013, Pages 2670-2679

  Michalicek, Gregor ^a   Betzinger, Markus ^a   Friedrich, Christoph ^a   Blügel, Stefan ^a  

^a FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

Density functional theory; Linearization error; Linearized augmented plane wave method

Indexed keywords

BASIS FUNCTIONS; CONVERGENCE BEHAVIORS; DENSITY FUNCTIONALS; DIRAC EQUATIONS; ENERGY DERIVATIVES; ENERGY PARAMETERS; LINEARIZATION ERRORS; LINEARIZED AUGMENTED PLANE WAVES;

DENSITY FUNCTIONAL THEORY; LINEAR EQUATIONS; MATERIALS PROPERTIES; TIN;

LINEARIZATION;

EID: 84888307931     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2013.07.002     Document Type: Article

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