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Quantum chemistry calculations for molecules coupled to reservoirs: Formalism, implementation, and application to benzenedithiol

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Arnold, A. ; Weigend, F. ; Evers, Ferdinand
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Date of publication of this fulltext: 05 Jul 2021 10:03


Modern quantum chemistry calculations are usually implemented for isolated systems—big molecules or atom clusters; total energy and particle number are fixed. However, in many situations, like quantum transport calculations or molecules in a electrochemical environment, the molecule can exchange particles (and energy) with a reservoir. Calculations for such cases require to switch from the ...


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