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Author

C. J. Stein

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2 papers indexed here

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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
Open access Sep 2026

Interaction-energy statistics from structural correlations.

We introduce a unified statistical framework for quantifying system-environment coupling by treating the interaction energy VSE as a stochastic variable. Using our proposed reference-particle decomposition, we derive exact, closed-form expressions for the mean and variance of VSE in terms of the single-particle density...

Mohammad Rahbar, C. J. Stein · 0 citations

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