A Simplified Approach to the Density Functional Theory of Molecules
نویسنده
چکیده
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 instead of Nin the Kohn-Sham formalism with N being the dimension of the atomic orbital (AO) basis set.
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