A multilayer multiconfiguration time-dependent Hartree study of the nonequilibrium Anderson impurity model at zero temperature

Wang, Haobin; Thoss, Michael

doi:10.1016/j.chemphys.2018.03.021

Title: A multilayer multiconfiguration time-dependent Hartree study of the nonequilibrium Anderson impurity model at zero temperature

Journal Article · Wed Mar 21 00:00:00 EDT 2018 · Chemical Physics

DOI:https://doi.org/10.1016/j.chemphys.2018.03.021· OSTI ID:1543525

Wang, Haobin ^[1]; Thoss, Michael ^[2]

Univ. of Colorado, Denver, CO (United States); Beijing Computational Science Research Center (China)
Univ. of Freiburg (Germany)

Quantum transport is studied for the nonequilibrium Anderson impurity model at zero temperature employing the multilayer multiconfiguration time-dependent Hartree theory within the second quantization representation (ML-MCTDH-SQR) of Fock space. To address both linear and nonlinear conductance in the Kondo regime, two new techniques of the ML-MCTDH-SQR simulation methodology are introduced: (i) the use of correlated initial states, which is achieved by imaginary time propagation of the overall Hamiltonian at zero voltage and (ii) the adoption of the logarithmic discretization of the electronic continuum. Employing the improved methodology, the signature of the Kondo effect is analyzed.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1543525

Alternate ID(s):: OSTI ID: 1692157

Journal Information:: Chemical Physics, Vol. 509, Issue C; ISSN 0301-0104

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 17 works

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References (81)

Conductance of a Molecular Junction Reed, M. A. Science, Vol. 278, Issue 5336 https://doi.org/10.1126/science.278.5336.252	journal	October 1997
Electronics using hybrid-molecular and mono-molecular devices Joachim, C.; Gimzewski, J. K.; Aviram, A. Nature, Vol. 408, Issue 6812, p. 541-548 https://doi.org/10.1038/35046000	journal	November 2000
E LECTRON T RANSMISSION T HROUGH M OLECULES AND M OLECULAR I NTERFACES Nitzan, Abraham Annual Review of Physical Chemistry, Vol. 52, Issue 1 https://doi.org/10.1146/annurev.physchem.52.1.681	journal	October 2001
Electron Transport in Molecular Wire Junctions Nitzan, A. Science, Vol. 300, Issue 5624 https://doi.org/10.1126/science.1081572	journal	May 2003
Single-Molecule Electrical Junctions Selzer, Yoram; Allara, David L. Annual Review of Physical Chemistry, Vol. 57, Issue 1 https://doi.org/10.1146/annurev.physchem.57.032905.104709	journal	May 2006
Dependence of single-molecule junction conductance on molecular conformation Venkataraman, Latha; Klare, Jennifer E.; Nuckolls, Colin Nature, Vol. 442, Issue 7105 https://doi.org/10.1038/nature05037	journal	August 2006
Measurement of Single-Molecule Conductance Chen, Fang; Hihath, Joshua; Huang, Zhifeng Annual Review of Physical Chemistry, Vol. 58, Issue 1 https://doi.org/10.1146/annurev.physchem.58.032806.104523	journal	May 2007
Nuclear Coupling and Polarization in Molecular Transport Junctions: Beyond Tunneling to Function Galperin, M.; Ratner, M. A.; Nitzan, A. Science, Vol. 319, Issue 5866 https://doi.org/10.1126/science.1146556	journal	February 2008
Coulomb blockade and the Kondo effect in single-atom transistors Park, Jiwoong; Pasupathy, Abhay N.; Goldsmith, Jonas I. Nature, Vol. 417, Issue 6890 https://doi.org/10.1038/nature00791	journal	June 2002
Electron Transport through Single ${Mn}_{12}$ Molecular Magnets Heersche, H. B.; de Groot, Z.; Folk, J. A. Physical Review Letters, Vol. 96, Issue 20 https://doi.org/10.1103/PhysRevLett.96.206801	journal	May 2006
Kondo resonance in a single-molecule transistor Liang, Wenjie; Shores, Matthew P.; Bockrath, Marc Nature, Vol. 417, Issue 6890 https://doi.org/10.1038/nature00790	journal	June 2002
Observation of the Underscreened Kondo Effect in a Molecular Transistor Roch, Nicolas; Florens, Serge; Costi, Theo A. Physical Review Letters, Vol. 103, Issue 19 https://doi.org/10.1103/PhysRevLett.103.197202	journal	November 2009
Mechanical Control of Spin States in Spin-1 Molecules and the Underscreened Kondo Effect Parks, J. J.; Champagne, A. R.; Costi, T. A. Science, Vol. 328, Issue 5984 https://doi.org/10.1126/science.1186874	journal	June 2010
Electrical control over the Fe(II) spin crossover in a single molecule: Theory and experiment Meded, V.; Bagrets, A.; Fink, K. Physical Review B, Vol. 83, Issue 24 https://doi.org/10.1103/PhysRevB.83.245415	journal	June 2011
A chemically driven quantum phase transition in a two-molecule Kondo system Esat, Taner; Lechtenberg, Benedikt; Deilmann, Thorsten Nature Physics, Vol. 12, Issue 9 https://doi.org/10.1038/nphys3737	journal	April 2016
Large On-Off Ratios and Negative Differential Resistance in a Molecular Electronic Device Chen, J. Science, Vol. 286, Issue 5444 https://doi.org/10.1126/science.286.5444.1550	journal	November 1999
Vibrationally Mediated Negative Differential Resistance in a Single Molecule Gaudioso, J.; Lauhon, L. J.; Ho, W. Physical Review Letters, Vol. 85, Issue 9 https://doi.org/10.1103/PhysRevLett.85.1918	journal	August 2000
Conductance Switching and Vibrational Fine Structure of a [2 × 2] Co ^II ₄ Gridlike Single Molecule Measured in a Three-Terminal Device Osorio, Edgar A.; Ruben, Mario; Seldenthuis, Johannes S. Small, Vol. 6, Issue 2 https://doi.org/10.1002/smll.200901559	journal	January 2010
Molecularly inherent voltage-controlled conductance switching Blum, Amy Szuchmacher; Kushmerick, James G.; Long, David P. Nature Materials, Vol. 4, Issue 2 https://doi.org/10.1038/nmat1309	journal	January 2005
Reversible and Controllable Switching of a Single-Molecule Junction Lörtscher, Emanuel; Ciszek, Jacob W.; Tour, James Small, Vol. 2, Issue 8-9 https://doi.org/10.1002/smll.200600101	journal	August 2006
Conformational Molecular Switch of the Azobenzene Molecule: A Scanning Tunneling Microscopy Study Choi, Byoung-Young; Kahng, Se-Jong; Kim, Seungchul Physical Review Letters, Vol. 96, Issue 15 https://doi.org/10.1103/PhysRevLett.96.156106	journal	April 2006
Effect of Inelastic Processes on Tunneling Bonča, Janez; Trugman, S. A. Physical Review Letters, Vol. 75, Issue 13 https://doi.org/10.1103/PhysRevLett.75.2566	journal	September 1995
Coherent electron-phonon coupling and polaronlike transport in molecular wires Ness, H.; Shevlin, S. A.; Fisher, A. J. Physical Review B, Vol. 63, Issue 12 https://doi.org/10.1103/PhysRevB.63.125422	journal	March 2001
Theory of vibrationally inelastic electron transport through molecular bridges Čížek, M.; Thoss, M.; Domcke, W. Physical Review B, Vol. 70, Issue 12 https://doi.org/10.1103/PhysRevB.70.125406	journal	September 2004
Charge transport through a flexible molecular junction Čížek, Martin; Thoss, Michael; Domcke, Wolfgang Czechoslovak Journal of Physics, Vol. 55, Issue 2 https://doi.org/10.1007/s10582-005-0030-1	journal	February 2005
Electronic transport through molecular junctions with nonrigid molecule-leads coupling Caspary Toroker, Maytal; Peskin, Uri The Journal of Chemical Physics, Vol. 127, Issue 15 https://doi.org/10.1063/1.2759916	journal	October 2007
Vibronic Effects in Single Molecule Conductance: First-Principles Description and Application to Benzenealkanethiolates between Gold Electrodes Benesch, C.; Čížek, M.; Klimeš, J. The Journal of Physical Chemistry C, Vol. 112, Issue 26 https://doi.org/10.1021/jp711940n	journal	June 2008
Vibration-induced inelastic effects in the electron transport through multisite molecular bridges Zimbovskaya, Natalya A.; Kuklja, Maija M. The Journal of Chemical Physics, Vol. 131, Issue 11 https://doi.org/10.1063/1.3231604	journal	September 2009
Competition between current-induced excitation and bath-induced decoherence in molecular junctions Jorn, Ryan; Seideman, Tamar The Journal of Chemical Physics, Vol. 131, Issue 24 https://doi.org/10.1063/1.3276281	journal	December 2009
Tunneling broadening of vibrational sidebands in molecular transistors Flensberg, Karsten Physical Review B, Vol. 68, Issue 20 https://doi.org/10.1103/PhysRevB.68.205323	journal	November 2003
Resonant inelastic tunneling in molecular junctions Galperin, Michael; Nitzan, Abraham; Ratner, Mark A. Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045314	journal	January 2006
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
Inelastic transport theory from first principles: Methodology and application to nanoscale devices Frederiksen, Thomas; Paulsson, Magnus; Brandbyge, Mads Physical Review B, Vol. 75, Issue 20 https://doi.org/10.1103/PhysRevB.75.205413	journal	May 2007
Quantum transport in a resonant tunnel junction coupled to a nanomechanical oscillator Tahir, M.; MacKinnon, A. Physical Review B, Vol. 77, Issue 22 https://doi.org/10.1103/PhysRevB.77.224305	journal	June 2008
Multimode vibrational effects in single-molecule conductance: A nonequilibrium Green’s function approach Härtle, R.; Benesch, C.; Thoss, M. Physical Review B, Vol. 77, Issue 20 https://doi.org/10.1103/PhysRevB.77.205314	journal	May 2008
Vibrational Nonequilibrium Effects in the Conductance of Single Molecules with Multiple Electronic States Härtle, R.; Benesch, C.; Thoss, M. Physical Review Letters, Vol. 102, Issue 14 https://doi.org/10.1103/PhysRevLett.102.146801	journal	April 2009
Electron transfer through a molecular wire: Consideration of electron-vibrational coupling within the Liouville space pathway technique May, V. Physical Review B, Vol. 66, Issue 24 https://doi.org/10.1103/PhysRevB.66.245411	journal	December 2002
Vibrational effects in laser-driven molecular wires Lehmann, Jörg; Kohler, Sigmund; May, Volkhard The Journal of Chemical Physics, Vol. 121, Issue 5 https://doi.org/10.1063/1.1768154	journal	August 2004
Tunneling through nanosystems: Combining broadening with many-particle states Pedersen, Jonas Nyvold; Wacker, Andreas Physical Review B, Vol. 72, Issue 19 https://doi.org/10.1103/PhysRevB.72.195330	journal	November 2005
Phonon-mediated negative differential conductance in molecular quantum dots Zazunov, Alex; Feinberg, Denis; Martin, Thierry Physical Review B, Vol. 73, Issue 11 https://doi.org/10.1103/PhysRevB.73.115405	journal	March 2006
Phonon runaway in carbon nanotube quantum dots Siddiqui, L.; Ghosh, A. W.; Datta, S. Physical Review B, Vol. 76, Issue 8 https://doi.org/10.1103/PhysRevB.76.085433	journal	August 2007
Tunneling through molecules and quantum dots: Master-equation approaches Timm, Carsten Physical Review B, Vol. 77, Issue 19 https://doi.org/10.1103/PhysRevB.77.195416	journal	May 2008
Optical field control of charge transmission through a molecular wire. I. Generalized master equation description May, Volkhard; Kühn, Oliver Physical Review B, Vol. 77, Issue 11 https://doi.org/10.1103/PhysRevB.77.115439	journal	March 2008
Optical field control of charge transmission through a molecular wire. II. Photoinduced removal of the Franck-Condon blockade May, Volkhard; Kühn, Oliver Physical Review B, Vol. 77, Issue 11 https://doi.org/10.1103/PhysRevB.77.115440	journal	March 2008
Bias-controlled selective excitation of vibrational modes in molecular junctions: a route towards mode-selective chemistry Volkovich, Roie; Härtle, Rainer; Thoss, Michael Physical Chemistry Chemical Physics, Vol. 13, Issue 32 https://doi.org/10.1039/c1cp21161g	journal	January 2011
Numerical approach to time-dependent quantum transport and dynamical Kondo transition Zheng, Xiao; Jin, Jinshuang; Welack, Sven The Journal of Chemical Physics, Vol. 130, Issue 16 https://doi.org/10.1063/1.3123526	journal	April 2009
Formation of nonequilibrium steady states in interacting double quantum dots: When coherences dominate the charge distribution Härtle, R.; Millis, A. J. Physical Review B, Vol. 90, Issue 24 https://doi.org/10.1103/PhysRevB.90.245426	journal	December 2014
Numerically exact quantum dynamics for indistinguishable particles: The multilayer multiconfiguration time-dependent Hartree theory in second quantization representation Wang, Haobin; Thoss, Michael The Journal of Chemical Physics, Vol. 131, Issue 2 https://doi.org/10.1063/1.3173823	journal	July 2009
Numerically exact, time-dependent treatment of vibrationally coupled electron transport in single-molecule junctions Wang, Haobin; Pshenichnyuk, Ivan; Härtle, Rainer The Journal of Chemical Physics, Vol. 135, Issue 24 https://doi.org/10.1063/1.3660206	journal	December 2011
Numerically exact, time-dependent study of correlated electron transport in model molecular junctions Wang, Haobin; Thoss, Michael The Journal of Chemical Physics, Vol. 138, Issue 13 https://doi.org/10.1063/1.4798404	journal	April 2013
Employing an interaction picture to remove artificial correlations in multilayer multiconfiguration time-dependent Hartree simulations Wang, Haobin; Thoss, Michael The Journal of Chemical Physics, Vol. 145, Issue 16 https://doi.org/10.1063/1.4965712	journal	October 2016
Multilayer Multiconfiguration Time-Dependent Hartree Study of Vibrationally Coupled Electron Transport Using the Scattering-State Representation Wang, Haobin; Thoss, Michael The Journal of Physical Chemistry A, Vol. 117, Issue 32 https://doi.org/10.1021/jp401464b	journal	April 2013
The Kondo Effect in the Unitary Limit van der Wiel, W. G. Science, Vol. 289, Issue 5487 https://doi.org/10.1126/science.289.5487.2105	journal	September 2000
Localized Magnetic States in Metals Anderson, P. W. Physical Review, Vol. 124, Issue 1 https://doi.org/10.1103/PhysRev.124.41	journal	October 1961
Comparative study of theoretical methods for non-equilibrium quantum transport Eckel, J.; Heidrich-Meisner, F.; Jakobs, S. G. New Journal of Physics, Vol. 12, Issue 4 https://doi.org/10.1088/1367-2630/12/4/043042	journal	April 2010
Quantum-mechanical evaluation of the Boltzmann operator in correlation functions for large molecular systems: A multilayer multiconfiguration time-dependent Hartree approach Wang, Haobin; Thoss, Michael The Journal of Chemical Physics, Vol. 124, Issue 3 https://doi.org/10.1063/1.2161178	journal	January 2006
Self-consistent hybrid approach for complex systems: Application to the spin-boson model with Debye spectral density Thoss, Michael; Wang, Haobin; Miller, William H. The Journal of Chemical Physics, Vol. 115, Issue 7 https://doi.org/10.1063/1.1385562	journal	August 2001
Systematic convergence in the dynamical hybrid approach for complex systems: A numerically exact methodology Wang, Haobin; Thoss, Michael; Miller, William H. The Journal of Chemical Physics, Vol. 115, Issue 7 https://doi.org/10.1063/1.1385561	journal	August 2001
Multilayer formulation of the multiconfiguration time-dependent Hartree theory Wang, Haobin; Thoss, Michael The Journal of Chemical Physics, Vol. 119, Issue 3 https://doi.org/10.1063/1.1580111	journal	July 2003
Modelling laser ionisation Goldberg, A.; Shore, B. W. Journal of Physics B: Atomic and Molecular Physics, Vol. 11, Issue 19 https://doi.org/10.1088/0022-3700/11/19/010	journal	October 1978
Absorbing boundaries for wave propagation problems Kosloff, R.; Kosloff, D. Journal of Computational Physics, Vol. 63, Issue 2 https://doi.org/10.1016/0021-9991(86)90199-3	journal	April 1986
The time‐dependent Schrödinger equation: Application of absorbing boundary conditions Neuhasuer, Daniel; Baer, Michael The Journal of Chemical Physics, Vol. 90, Issue 8 https://doi.org/10.1063/1.456646	journal	April 1989
Calculation of the cumulative reaction probability via a discrete variable representation with absorbing boundary conditions Seideman, Tamar; Miller, William H. The Journal of Chemical Physics, Vol. 96, Issue 6 https://doi.org/10.1063/1.462832	journal	March 1992
From coherent motion to localization: II. Dynamics of the spin-boson model with sub-Ohmic spectral density at zero temperature Wang, Haobin; Thoss, Michael Chemical Physics, Vol. 370, Issue 1-3 https://doi.org/10.1016/j.chemphys.2010.02.027	journal	May 2010
Multilayer Multiconfiguration Time-Dependent Hartree Theory Wang, Haobin The Journal of Physical Chemistry A, Vol. 119, Issue 29 https://doi.org/10.1021/acs.jpca.5b03256	journal	June 2015
Wave‐packet dynamics within the multiconfiguration Hartree framework: General aspects and application to NOCl Manthe, U.; Meyer, H. ‐D.; Cederbaum, L. S. The Journal of Chemical Physics, Vol. 97, Issue 5 https://doi.org/10.1063/1.463007	journal	September 1992
The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets Beck, M. Physics Reports, Vol. 324, Issue 1 https://doi.org/10.1016/S0370-1573(99)00047-2	journal	January 2000
Quantum molecular dynamics: propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree method Meyer, Hans-Dieter; Worth, Graham A. Theoretical Chemistry Accounts, Vol. 109, Issue 5 https://doi.org/10.1007/s00214-003-0439-1	journal	June 2003
Theoretical study of ultrafast heterogeneous electron transfer reactions at dye–semiconductor interfaces Thoss, Michael; Kondov, Ivan; Wang, Haobin Chemical Physics, Vol. 304, Issue 1-2 https://doi.org/10.1016/j.chemphys.2004.06.008	journal	September 2004
Quantum dynamical simulation of ultrafast molecular processes in the condensed phase Thoss, Michael; Wang, Haobin Chemical Physics, Vol. 322, Issue 1-2 https://doi.org/10.1016/j.chemphys.2005.07.011	journal	March 2006
Quantum Dynamical Simulation of Electron-Transfer Reactions in an Anharmonic Environment ^† Wang, Haobin; Thoss, Michael The Journal of Physical Chemistry A, Vol. 111, Issue 41 https://doi.org/10.1021/jp072367x	journal	October 2007
Proton transfer reactions in model condensed-phase environments: Accurate quantum dynamics using the multilayer multiconfiguration time-dependent Hartree approach Craig, Ian R.; Thoss, Michael; Wang, Haobin The Journal of Chemical Physics, Vol. 127, Issue 14 https://doi.org/10.1063/1.2772265	journal	October 2007
Heat transport through model molecular junctions: A multilayer multiconfiguration time-dependent Hartree approach Velizhanin, Kirill A.; Wang, Haobin; Thoss, Michael Chemical Physics Letters, Vol. 460, Issue 1-3 https://doi.org/10.1016/j.cplett.2008.05.065	journal	July 2008
Calculation of reactive flux correlation functions for systems in a condensed phase environment: A multilayer multiconfiguration time-dependent Hartree approach Wang, Haobin; Skinner, David E.; Thoss, Michael The Journal of Chemical Physics, Vol. 125, Issue 17 https://doi.org/10.1063/1.2363195	journal	November 2006
A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces Manthe, Uwe The Journal of Chemical Physics, Vol. 128, Issue 16 https://doi.org/10.1063/1.2902982	journal	April 2008
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach Manthe, Uwe The Journal of Chemical Physics, Vol. 130, Issue 5 https://doi.org/10.1063/1.3069655	journal	February 2009
A multilayer multiconfiguration time-dependent Hartree simulation of the reaction-coordinate spin-boson model employing an interaction picture Wang, Haobin; Thoss, Michael The Journal of Chemical Physics, Vol. 146, Issue 12 https://doi.org/10.1063/1.4978901	journal	March 2017
Time-dependent multiconfiguration theory for electronic dynamics of molecules in an intense laser field Kato, Tsuyoshi; Kono, Hirohiko Chemical Physics Letters, Vol. 392, Issue 4-6 https://doi.org/10.1016/j.cplett.2004.05.106	journal	July 2004
The multiconfiguration time-dependent Hartree–Fock method for quantum chemical calculations Nest, M.; Klamroth, T.; Saalfrank, P. The Journal of Chemical Physics, Vol. 122, Issue 12 https://doi.org/10.1063/1.1862243	journal	March 2005
On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions Manthe, Uwe; Weike, Thomas The Journal of Chemical Physics, Vol. 146, Issue 6 https://doi.org/10.1063/1.4975662	journal	February 2017
Fermi Liquid Theory for the Nonequilibrium Kondo Effect at Low Bias Voltages Oguri, Akira Journal of the Physical Society of Japan, Vol. 74, Issue 1 https://doi.org/10.1143/JPSJ.74.110	journal	January 2005

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