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Relativistic Hirshfeld atoms in a molecule: An information-theoretic view, with application to Drude oscillator dispersion models
Several ad hoc dispersion models for density-functional theory are based on the use of Hirshfeld (or "stockholder") partition of a molecular charge density, which provides an in situ definition of atomic size. We show that a recently introduced "optimized" quantum Drude oscillator model for dispersi
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