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L. Hetzel

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Preprint Aug 2026

An embedding method with constant potential boundary conditions

We present a self-consistent field framework for finite embedded quantum-chemical clusters with constant potential boundary conditions. The coupling is realized through an energy-independent self-energy commonly employed in quantum-transport calculations within the wide-band approximation. Starting from the correspondi...

L. Hetzel, M. Head-Gordon, C. J. Stein · 0 citations

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