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'Ruedenberg Approximation' in keywords
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1999 (1)
1993 (1)
1Author    Christian KollmarRequires cookie*
 Title    A Simplified Approach to the Density Functional Theory of Molecules  
 Abstract    A simplified molecular orbital (MO) formalism based on density functional theory is developed. Starting from the same energy expression as Kohn-Sham theory the electronic density is expanded in terms of atomic mono-center densities. Application of the variational principle leads to a secular matrix with a particularly transparent structure which allows the definition of a resonance integral taking into account the effect of interference in a natural way. The construction of the secular matrix scales formally as N 2 instead of A'' 3 in the Kohn-Sham formalism with N being the dimension of the atomic orbital (AO) basis set. 
  Reference    Z. Naturforsch. 54a, 101—109 (1999); received December 2 1998 
  Published    1999 
  Keywords    Density Functional Theory, Molecular Orbital, Kohn-Sham Theory, Ruedenberg Approximation, Resonance Integral 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0101.pdf 
 Identifier    ZNA-1999-54a-0101 
 Volume    54 
2Author    Wolfhard KochRequires cookie*
 Title    Neglect of Diatomic Differential Overlap (NDDO) in Non-Empirical Quantum Chemical Orbital Theories  
 Abstract    The possibility of a drastic reduction of electron repulsion and nuclear attraction integral evalu-ations occurring in non-empirical quantum chemical orbital methods of Hartree-Fock and config-uration interaction type is discussed. Simplification schemes are proposed and examined in con-sideration of useful numerical applications. 
  Reference    Z. Naturforsch. 48a, 819—828 (1993); received March 23 1993 
  Published    1993 
  Keywords    Neglect of diatomic differential overlap, Symmetric Löwdin orthogonalization, Mulliken approximation, Ruedenberg approximation, Slater-type atomic orbital basis sets 
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 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0819.pdf 
 Identifier    ZNA-1993-48a-0819 
 Volume    48