The Experts below are selected from a list of 66 Experts worldwide ranked by ideXlab platform
Oded Hod - One of the best experts on this subject based on the ideXlab platform.
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evaluation of dynamical properties of open quantum systems using the driven liouville von neumann approach methodological considerations
arXiv: Mesoscale and Nanoscale Physics, 2018Co-Authors: Oded Hod, Abraham NitzanAbstract:Methodological aspects of using the driven Liouville-von Neumann (DLvN) approach for simulating dynamical properties of molecular junctions are discussed. As a Model system we consider a non-interacting resonant level uniformly coupled to a single Fermionic bath. We demonstrate how a finite system can mimic the depopulation dynamics of the dot into an infinite band bath of continuous and uniform density of states. We further show how the effects of spurious energy resolved currents, appearing due to the approximate nature of the equilibrium state obtained in DLvN calculations, can be avoided. Several ways to approach the wide band limit that is often adopted in analytical treatments, using a finite numerical Model system are discussed including brute-force increase of the Lead Model bandwidth as well as efficient cancellation or direct subtraction of finite-bandwidth effect. These methodological considerations may be relevant also for other numerical schemes that aim to study non-equilibrium thermodynamics via simulations of open quantum systems.
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parameter free driven liouville von neumann approach for time dependent electronic transport simulations in open quantum systems
Journal of Chemical Physics, 2017Co-Authors: Tamar Zelovich, Thorsten Hansen, Zhenfei Liu, Jeffrey B Neaton, Leeor Kronik, Oded HodAbstract:A parameter-free version of the recently developed driven Liouville-von Neumann equation [T. Zelovich et al., J. Chem. Theory Comput. 10(8), 2927–2941 (2014)] for electronic transport calculations in molecular junctions is presented. The single driving rate, appearing as a fitting parameter in the original methodology, is replaced by a set of state-dependent broadening factors applied to the different single-particle Lead levels. These broadening factors are extracted explicitly from the self-energy of the corresponding electronic reservoir and are fully transferable to any junction incorporating the same Lead Model. The performance of the method is demonstrated via tight-binding and extended Huckel calculations of simple junction Models. Our analytic considerations and numerical results indicate that the developed methodology constitutes a rigorous framework for the design of “black-box” algorithms to simulate electron dynamics in open quantum systems out of equilibrium.
Zhenfei Liu - One of the best experts on this subject based on the ideXlab platform.
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parameter free driven liouville von neumann approach for time dependent electronic transport simulations in open quantum systems
Journal of Chemical Physics, 2017Co-Authors: Tamar Zelovich, Thorsten Hansen, Zhenfei Liu, Jeffrey B Neaton, Leeor Kronik, Oded HodAbstract:A parameter-free version of the recently developed driven Liouville-von Neumann equation [T. Zelovich et al., J. Chem. Theory Comput. 10(8), 2927–2941 (2014)] for electronic transport calculations in molecular junctions is presented. The single driving rate, appearing as a fitting parameter in the original methodology, is replaced by a set of state-dependent broadening factors applied to the different single-particle Lead levels. These broadening factors are extracted explicitly from the self-energy of the corresponding electronic reservoir and are fully transferable to any junction incorporating the same Lead Model. The performance of the method is demonstrated via tight-binding and extended Huckel calculations of simple junction Models. Our analytic considerations and numerical results indicate that the developed methodology constitutes a rigorous framework for the design of “black-box” algorithms to simulate electron dynamics in open quantum systems out of equilibrium.
Tamar Zelovich - One of the best experts on this subject based on the ideXlab platform.
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parameter free driven liouville von neumann approach for time dependent electronic transport simulations in open quantum systems
Journal of Chemical Physics, 2017Co-Authors: Tamar Zelovich, Thorsten Hansen, Zhenfei Liu, Jeffrey B Neaton, Leeor Kronik, Oded HodAbstract:A parameter-free version of the recently developed driven Liouville-von Neumann equation [T. Zelovich et al., J. Chem. Theory Comput. 10(8), 2927–2941 (2014)] for electronic transport calculations in molecular junctions is presented. The single driving rate, appearing as a fitting parameter in the original methodology, is replaced by a set of state-dependent broadening factors applied to the different single-particle Lead levels. These broadening factors are extracted explicitly from the self-energy of the corresponding electronic reservoir and are fully transferable to any junction incorporating the same Lead Model. The performance of the method is demonstrated via tight-binding and extended Huckel calculations of simple junction Models. Our analytic considerations and numerical results indicate that the developed methodology constitutes a rigorous framework for the design of “black-box” algorithms to simulate electron dynamics in open quantum systems out of equilibrium.
Thorsten Hansen - One of the best experts on this subject based on the ideXlab platform.
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parameter free driven liouville von neumann approach for time dependent electronic transport simulations in open quantum systems
Journal of Chemical Physics, 2017Co-Authors: Tamar Zelovich, Thorsten Hansen, Zhenfei Liu, Jeffrey B Neaton, Leeor Kronik, Oded HodAbstract:A parameter-free version of the recently developed driven Liouville-von Neumann equation [T. Zelovich et al., J. Chem. Theory Comput. 10(8), 2927–2941 (2014)] for electronic transport calculations in molecular junctions is presented. The single driving rate, appearing as a fitting parameter in the original methodology, is replaced by a set of state-dependent broadening factors applied to the different single-particle Lead levels. These broadening factors are extracted explicitly from the self-energy of the corresponding electronic reservoir and are fully transferable to any junction incorporating the same Lead Model. The performance of the method is demonstrated via tight-binding and extended Huckel calculations of simple junction Models. Our analytic considerations and numerical results indicate that the developed methodology constitutes a rigorous framework for the design of “black-box” algorithms to simulate electron dynamics in open quantum systems out of equilibrium.
Jeffrey B Neaton - One of the best experts on this subject based on the ideXlab platform.
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parameter free driven liouville von neumann approach for time dependent electronic transport simulations in open quantum systems
Journal of Chemical Physics, 2017Co-Authors: Tamar Zelovich, Thorsten Hansen, Zhenfei Liu, Jeffrey B Neaton, Leeor Kronik, Oded HodAbstract:A parameter-free version of the recently developed driven Liouville-von Neumann equation [T. Zelovich et al., J. Chem. Theory Comput. 10(8), 2927–2941 (2014)] for electronic transport calculations in molecular junctions is presented. The single driving rate, appearing as a fitting parameter in the original methodology, is replaced by a set of state-dependent broadening factors applied to the different single-particle Lead levels. These broadening factors are extracted explicitly from the self-energy of the corresponding electronic reservoir and are fully transferable to any junction incorporating the same Lead Model. The performance of the method is demonstrated via tight-binding and extended Huckel calculations of simple junction Models. Our analytic considerations and numerical results indicate that the developed methodology constitutes a rigorous framework for the design of “black-box” algorithms to simulate electron dynamics in open quantum systems out of equilibrium.