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1999 (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 
  Similar Items    Find
 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0101.pdf 
 Identifier    ZNA-1999-54a-0101 
 Volume    54