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• W2068141526 startingPage "104112" @default.
• W2068141526 abstract "We study molecular conductivity for a one-electron, bath-molecule-bath model Hamiltonian. The primary quantum-mechanical variable is the one-electron reduced density matrix (1-RDM). By identifying similarities between the steady-state Liouville equation and the anti-Hermitian contracted Schrödinger equation (ACSE) [D. A. Mazziotti, Phys. Rev. A 75, 022505 (2007)], we develop a way of enforcing nonequilibrium, steady-state behavior in a time-independent theory. Our results illustrate the relationship between current and voltage in molecular junctions assuming that the total number of electrons under consideration can be fixed across all driving potentials. The impetus for this work is a recent study by Subotnik et al. that also uses the 1-RDM to study molecular conductivity under different assumptions regarding the total number of electrons [J. E. Subotnik et al., J. Chem. Phys. 130, 144105 (2009)]. Unlike calculations in the previous study, our calculations result in 1-RDMs that are fully N-representable. The present work maintains N-representability through a bath-bath mixing that is related to a time-independent relaxation of the baths in the absence of the molecule, as governed by the ACSE. A lack of N-representability can be important since it corresponds to occupying energy states in the molecule or baths with more than one electron or hole (the absence of an electron) in violation of the Pauli principle. For this reason the present work may serve as an important, albeit preliminary, step in designing a 2-RDM/ACSE method for studying steady-state molecular conductivity with an explicit treatment of electron correlation." @default.
• W2068141526 created "2016-06-24" @default.
• W2068141526 creator A5052995521 @default.
• W2068141526 creator A5061324847 @default.
• W2068141526 date "2010-03-14" @default.
• W2068141526 modified "2023-10-17" @default.
• W2068141526 title "Nonequilibrium, steady-state electron transport with N-representable density matrices from the anti-Hermitian contracted Schrödinger equation" @default.
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• W2068141526 doi "https://doi.org/10.1063/1.3320817" @default.
• W2068141526 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20232952" @default.
• W2068141526 hasPublicationYear "2010" @default.
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