An analysis of core effects on shape-consistent pseudopotentials

Journal of Chemical Physics

Volumn 121, Issue 18, 2004, Pages 8687-8698

  Fromager, Emmanuel ^a   Maron, Laurent ^a   Teichteil, Christian ^a   Heully, Jean Louis ^a   Faegri, Knut ^b   Dyall, Ken ^c  

^a Université Paul Sabatier   (France)

^b UNIVERSITY OF OSLO   (Norway)

^c SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CORE EFFECTS; CORE POLARIZATION POTENTIALS (CPP); PSEUDOPOTENTIAL (PP) THEORY; SPIN-SPIN POLARIZATION EFFECTS;

APPROXIMATION THEORY; ATOMIC PHYSICS; COMPUTATIONAL METHODS; CONVERGENCE OF NUMERICAL METHODS; CORRELATION METHODS; ELECTRON ENERGY LEVELS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; OPTIMIZATION; PERTURBATION TECHNIQUES; POLARIZATION;

HALOGEN COMPOUNDS;

EID: 9744264933     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1798976     Document Type: Article

References (17)

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