| 1 | Author | Christian Kollmar | Requires 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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