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'Density functional theory' in keywords
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1999 (1)
1993 (1)
1Author    Jean-Louis CalaisRequires cookie*
 Title    Momentum Distribution and Charge Density in Solid-State Theory  
 Abstract    We present a discussion of a number of conceptual and methodological aspects associated with the theoretical characterization and computation of charge densities and momentum distributions in solids. The main ambition has been to stress properties that both exact and approximate quantities must possess. We have also attempted to point out conceptual and computational trends which would seem to be of importance for the future of the subject. 
  Reference    Z. Naturforsch. 48a, 151—158 (1993); received May 14 1992 
  Published    1993 
  Keywords    Solid-state theory, Charge density, Momentum density, Density matrices, Hartree-Fock approximation, Density functional theory 
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 TEI-XML for    default:Reihe_A/48/ZNA-1993-48a-0151.pdf 
 Identifier    ZNA-1993-48a-0151 
 Volume    48 
2Author    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