Kinetic Schemes in Open Interacting Systems

Nitzan, Abraham; Galperin, Michael

doi:10.1021/acs.jpclett.8b01886

Title: Kinetic Schemes in Open Interacting Systems

Journal Article · Fri Aug 10 00:00:00 EDT 2018 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.8b01886· OSTI ID:1507145

^[1];

^[2]

Univ. of Pennsylvania, Philadelphia, PA (United States). Dept. of Chemistry; Tel Aviv Univ., Ramat Aviv (Israel). School of Chemistry
Univ. of California, San Diego, CA (United States). Dept. of Chemistry and Biochemistry

We discuss utilization of kinetic schemes for description of open interacting systems, focusing on vibrational energy relaxation for an oscillator coupled to a nonequilibirum electronic bath. Standard kinetic equations with constant rate coefficients are obtained under the assumption of time scale separation between the system and bath, with the bath dynamics much faster than that of the system of interest. This assumption may break down in certain limits, and we show that ignoring this may lead to qualitatively wrong predictions. Connection with more general, nonequilibrium Green’s function (NEGF) analysis is demonstrated. Our considerations are illustrated within generic molecular junction models with electron-vibration coupling.

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Research Organization:: Univ. of California, San Diego, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0018201

OSTI ID:: 1507145

Journal Information:: Journal of Physical Chemistry Letters, Vol. 9, Issue 17; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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References (41)

Nonequilibrium Many-Body Theory of Quantum Systems Stefanucci, Gianluca; van Leeuwen, Robert https://doi.org/10.1017/CBO9781139023979	book	March 2013
Kinetic equations for transport through single-molecule transistors Leijnse, M.; Wegewijs, M. R. Physical Review B, Vol. 78, Issue 23 https://doi.org/10.1103/PhysRevB.78.235424	journal	December 2008
Transport across an Anderson quantum dot in the intermediate coupling regime Kern, Johannes; Grifoni, Milena The European Physical Journal B, Vol. 86, Issue 9 https://doi.org/10.1140/epjb/e2013-40618-9	journal	September 2013
Nonequilibrium diagrammatic technique for Hubbard Green functions Chen, Feng; Ochoa, Maicol A.; Galperin, Michael The Journal of Chemical Physics, Vol. 146, Issue 9 https://doi.org/10.1063/1.4965825	journal	March 2017
Towards Noise Simulation in Interacting Nonequilibrium Systems Strongly Coupled to Baths Miwa, Kuniyuki; Chen, Feng; Galperin, Michael Scientific Reports, Vol. 7, Issue 1 https://doi.org/10.1038/s41598-017-09060-0	journal	August 2017
Nonequilibrium dynamical mean-field theory and its applications Aoki, Hideo; Tsuji, Naoto; Eckstein, Martin Reviews of Modern Physics, Vol. 86, Issue 2 https://doi.org/10.1103/RevModPhys.86.779	journal	June 2014
Nonequilibrium transport through a Kondo dot in a magnetic field: Perturbation theory Paaske, J.; Rosch, A.; Wölfle, P. Physical Review B, Vol. 69, Issue 15 https://doi.org/10.1103/PhysRevB.69.155330	journal	April 2004
Steady-State Currents through Nanodevices: A Scattering-States Numerical Renormalization-Group Approach to Open Quantum Systems Anders, Frithjof B. Physical Review Letters, Vol. 101, Issue 6 https://doi.org/10.1103/PhysRevLett.101.066804	journal	August 2008
Time-Dependent DMRG Study on Quantum Dot under a Finite Bias Voltage Kirino, Shunsuke; Fujii, Tatsuya; Zhao, Jize Journal of the Physical Society of Japan, Vol. 77, Issue 8 https://doi.org/10.1143/JPSJ.77.084704	journal	August 2008
Functional renormalization group study of the Anderson–Holstein model Laakso, M. A.; Kennes, D. M.; Jakobs, S. G. New Journal of Physics, Vol. 16, Issue 2 https://doi.org/10.1088/1367-2630/16/2/023007	journal	February 2014
Green’s Functions from Real-Time Bold-Line Monte Carlo Calculations: Spectral Properties of the Nonequilibrium Anderson Impurity Model Cohen, Guy; Gull, Emanuel; Reichman, David R. Physical Review Letters, Vol. 112, Issue 14 https://doi.org/10.1103/PhysRevLett.112.146802	journal	April 2014
Taming the Dynamical Sign Problem in Real-Time Evolution of Quantum Many-Body Problems Cohen, Guy; Gull, Emanuel; Reichman, David R. Physical Review Letters, Vol. 115, Issue 26 https://doi.org/10.1103/PhysRevLett.115.266802	journal	December 2015
Numerically exact full counting statistics of the nonequilibrium Anderson impurity model Ridley, Michael; Singh, Viveka N.; Gull, Emanuel Physical Review B, Vol. 97, Issue 11 https://doi.org/10.1103/PhysRevB.97.115109	journal	March 2018
Nonlinear Charge Transport in Redox Molecular Junctions: A Marcus Perspective Migliore, Agostino; Nitzan, Abraham ACS Nano, Vol. 5, Issue 8 https://doi.org/10.1021/nn202206e	journal	July 2011
Heterojunction Organic Photovoltaic Cells as Molecular Heat Engines: A Simple Model for the Performance Analysis Einax, Mario; Dierl, Marcel; Nitzan, Abraham The Journal of Physical Chemistry C, Vol. 115, Issue 43 https://doi.org/10.1021/jp205856x	journal	October 2011
Irreversibility and Hysteresis in Redox Molecular Conduction Junctions Migliore, Agostino; Nitzan, Abraham Journal of the American Chemical Society, Vol. 135, Issue 25 https://doi.org/10.1021/ja401336u	journal	June 2013
Network Analysis of Photovoltaic Energy Conversion Einax, Mario; Nitzan, Abraham The Journal of Physical Chemistry C, Vol. 118, Issue 47 https://doi.org/10.1021/jp5084373	journal	November 2014
Electron transfer across a thermal gradient Craven, Galen T.; Nitzan, Abraham Proceedings of the National Academy of Sciences, Vol. 113, Issue 34 https://doi.org/10.1073/pnas.1609141113	journal	July 2016
Electron transfer at thermally heterogeneous molecule-metal interfaces Craven, Galen T.; Nitzan, Abraham The Journal of Chemical Physics, Vol. 146, Issue 9 https://doi.org/10.1063/1.4971293	journal	March 2017
Electron-transfer-induced and phononic heat transport in molecular environments Chen, Renai; Craven, Galen T.; Nitzan, Abraham The Journal of Chemical Physics, Vol. 147, Issue 12 https://doi.org/10.1063/1.4990410	journal	September 2017
Electrothermal Transistor Effect and Cyclic Electronic Currents in Multithermal Charge Transfer Networks Craven, Galen T.; Nitzan, Abraham Physical Review Letters, Vol. 118, Issue 20 https://doi.org/10.1103/PhysRevLett.118.207201	journal	May 2017
Brownian motion in a field of force and the diffusion model of chemical reactions Kramers, H. A. Physica, Vol. 7, Issue 4 https://doi.org/10.1016/S0031-8914(40)90098-2	journal	April 1940
Full counting statistics of vibrationally assisted electronic conduction: Transport and fluctuations of thermoelectric efficiency Agarwalla, Bijay Kumar; Jiang, Jian-Hua; Segal, Dvira Physical Review B, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevB.92.245418	journal	December 2015
Fermionic reaction coordinates and their application to an autonomous Maxwell demon in the strong-coupling regime Strasberg, Philipp; Schaller, Gernot; Schmidt, Thomas L. Physical Review B, Vol. 97, Issue 20 https://doi.org/10.1103/PhysRevB.97.205405	journal	May 2018
Universality of electronic friction. II. Equivalence of the quantum-classical Liouville equation approach with von Oppen's nonequilibrium Green's function methods out of equilibrium Dou, Wenjie; Subotnik, Joseph E. Physical Review B, Vol. 97, Issue 6 https://doi.org/10.1103/PhysRevB.97.064303	journal	February 2018
Vibrational cooling, heating, and instability in molecular conducting junctions: full counting statistics analysis Simine, Lena; Segal, Dvira Physical Chemistry Chemical Physics, Vol. 14, Issue 40 https://doi.org/10.1039/c2cp40851a	journal	January 2012
High-Voltage-Assisted Mechanical Stabilization of Single-Molecule Junctions Gelbwaser-Klimovsky, David; Aspuru-Guzik, Alán; Thoss, Michael Nano Letters, Vol. 18, Issue 8 https://doi.org/10.1021/acs.nanolett.8b01127	journal	June 2018
Origin of Vibrational Instabilities in Molecular Wires with Separated Electronic States Foti, Giuseppe; Vázquez, Héctor The Journal of Physical Chemistry Letters, Vol. 9, Issue 11 https://doi.org/10.1021/acs.jpclett.8b00940	journal	May 2018
Conservation Laws and Correlation Functions Baym, Gordon; Kadanoff, Leo P. Physical Review, Vol. 124, Issue 2 https://doi.org/10.1103/PhysRev.124.287	journal	October 1961
Self-Consistent Approximations in Many-Body Systems Baym, Gordon Physical Review, Vol. 127, Issue 4 https://doi.org/10.1103/PhysRev.127.1391	journal	August 1962
Ground-State Energy of a Many-Fermion System. II Luttinger, J. M.; Ward, J. C. Physical Review, Vol. 118, Issue 5 https://doi.org/10.1103/PhysRev.118.1417	journal	June 1960
Self-consistent full counting statistics of inelastic transport Park, Tae-Ho; Galperin, Michael Physical Review B, Vol. 84, Issue 20 https://doi.org/10.1103/PhysRevB.84.205450	journal	November 2011
Optical spectroscopy of molecular junctions: Nonequilibrium Green’s functions perspective Gao, Yi; Galperin, Michael The Journal of Chemical Physics, Vol. 144, Issue 17 https://doi.org/10.1063/1.4948469	journal	May 2016
Many-Particle Physics Mahan, Gerald D. Springer New York, NY https://doi.org/10.1007/978-1-4613-1469-1	book	January 1990
Heat conduction in molecular transport junctions Galperin, Michael; Nitzan, Abraham; Ratner, Mark A. Physical Review B, Vol. 75, Issue 15 https://doi.org/10.1103/PhysRevB.75.155312	journal	April 2007
Electronic Transport in Mesoscopic Systems Datta, Supriyo Cambridge University Press https://doi.org/10.1017/CBO9780511805776	book	January 2013
Spin seebeck coefficient of a molecular spin pump Fransson, Jonas; Galperin, Michael Physical Chemistry Chemical Physics, Vol. 13, Issue 32 https://doi.org/10.1039/c1cp20720b	journal	January 2011
Nonequilibrium molecular vibrons: An approach based on the nonequilibrium Green function technique and the self-consistent Born approximation Ryndyk, D. A.; Hartung, M.; Cuniberti, G. Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045420	journal	January 2006
Diagrammatic routes to nonlocal correlations beyond dynamical mean field theory Rohringer, G.; Hafermann, H.; Toschi, A. Reviews of Modern Physics, Vol. 90, Issue 2 https://doi.org/10.1103/revmodphys.90.025003	journal	May 2018
Functional renormalization group study of the Anderson-Holstein model Laakso, M. A.; Kennes, Dante Marvin; Jakobs, S. G. RWTH Aachen University https://doi.org/10.18154/rwth-conv-087109	text	January 2014
Laser-like vibrational instability in rectifying molecular conductors Lü, Jing-Tao; Hedegård, Per; Brandbyge, Mads arXiv https://doi.org/10.48550/arxiv.1103.1990	text	January 2011

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Electronic friction in interacting systems Chen, Feng; Miwa, Kuniyuki; Galperin, Michael The Journal of Chemical Physics, Vol. 150, Issue 17 https://doi.org/10.1063/1.5095425	journal	May 2019
Electronic friction in interacting systems Chen, Feng; Miwa, Kuniyuki; Galperin, Michael arXiv https://doi.org/10.48550/arxiv.1904.06781	text	January 2019
Electron Transfer Methods in Open Systems Bergmann, Nicolas; Galperin, Michael The Journal of Physical Chemistry B, Vol. 123, Issue 33 https://doi.org/10.1021/acs.jpcb.9b05813	journal	July 2019

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Title: Kinetic Schemes in Open Interacting Systems

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