Abstract.
Starting from the Hohenberg–Kohn theorem, atomic and molecular energies have been expressed rigorously as functionals of the electronic electrostatic potential, V elec(r). Explicit formulations have been derived for the functionals representing the kinetic energy and electronic interaction contributions to the total energies.
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Acknowledgements. The assistance of Dr. Jane S. Murray is greatly appreciated.
Contribution to the Jacopo Tomasi Honorary Issue
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Politzer, P. Atomic and molecular energies as functionals of the electrostatic potential. Theor Chem Acc 111, 395–399 (2004). https://doi.org/10.1007/s00214-003-0533-4
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DOI: https://doi.org/10.1007/s00214-003-0533-4