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Published November 15, 2007 | Published
Journal Article Open

Self-interaction and molecular Coulomb blockade transport in ab initio Hartree-Fock theory


We calculate the transport characteristics of a cobalt polypyridyl molecular complex in the Coulomb blockade regime using ab initio Hartree-Fock theory. We reproduce qualitative features of the Coulomb blockade such as integer charging and linear dependence of the maximum conductance bias with gate voltage, and we analyze the connections between such features and the correct description of electron self-interaction in a mean-field theory.

Additional Information

© 2007 The American Physical Society. Received 23 August 2007; published 26 November 2007. This work was supported by Cornell University and the David and Lucile Packard Foundation.

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Published - PhysRevB.76.193310.pdf


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August 19, 2023
August 19, 2023