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• W2095556220 endingPage "2941" @default.
• W2095556220 startingPage "2927" @default.
• W2095556220 abstract "We propose a new method for simulating electron dynamics in open quantum systems out of equilibrium, using a finite atomistic model. The proposed method is motivated by the intuitive and practical nature of the driven Liouville-von-Neumann equation approach of Sánchez et al. [J. Chem. Phys. 2006, 124, 214708] and Subotnik et al. [J. Chem. Phys. 2009, 130, 144105]. A key ingredient of our approach is a transformation of the Hamiltonian matrix from an atomistic to a state representation of the molecular junction. This allows us to uniquely define the bias voltage across the system while maintaining a proper thermal electronic distribution within the finite lead models. Furthermore, it allows us to investigate complex molecular junctions, including multilead configurations. A heuristic derivation of our working equation leads to explicit expressions for the damping and driving terms, which serve as appropriate electron sources and sinks that effectively open the finite model system. Although the method does not forbid it, in practice we find neither violation of Pauli's exclusion principles nor deviation from density matrix positivity throughout our numerical simulations of various tight-binding model systems. We believe that the new approach offers a practical and physically sound route for performing atomistic time-dependent transport calculations in realistic molecular junction models." @default.
• W2095556220 created "2016-06-24" @default.
• W2095556220 creator A5003062025 @default.
• W2095556220 creator A5054788297 @default.
• W2095556220 creator A5058819870 @default.
• W2095556220 date "2014-06-17" @default.
• W2095556220 modified "2023-10-16" @default.
• W2095556220 title "State Representation Approach for Atomistic Time-Dependent Transport Calculations in Molecular Junctions" @default.
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