Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
Local-scaling transformations are employed in order to formulate a desity functional theory where both electrons and nuclei are treated quantum mechanically. Because of the properties of these transformations, the ensuing version of density functional theory is N- and v- representable. In particular, we study the effect of these transformations on both densities and generating wave functions, and as a result, a functional for the energy expressed in terms of the electronic and nuclear densities is constructed. Plausible physical approximations for simplifying this electronic-nuclear functional are considered, and upon variation of the fuctional with respect to the electronic and nuclear densities, a system of coupled Euler-Lagrange equations is obtained.
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