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The Hohenberg-Kohn theorems show a one-to-one mapping between the density and the molecular Hamiltonian. What information...

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Chemistry

The Hohenberg-Kohn theorems show a one-to-one mapping betweenthe density and the molecular Hamiltonian. What information iscontained in the Hamiltonian and, conceptually, how can thisinformation be extracted from the density?

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The HohenbergKohn TheoremsThe HohenbergKohn theorems relate to any system consisting ofelectrons moving under the influence of an external potential Stated simply they are asfollowsTheorem 1The external potential and hence the total energy is aunique functional of the electron density The energy functional alluded to in the first HohenbergKohntheorem can be written in terms of the external potential in the following way128where is an unknown but otherwise universalfunctional of the electron density only Correspondingly a Hamiltonianfor the    See Answer
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