A multilayer multiconfiguration time-dependent Hartree simulation of the reaction-coordinate spin-boson model employing an interaction picture

Wang, Haobin; Thoss, Michael

doi:10.1063/1.4978901

A multilayer multiconfiguration time-dependent Hartree simulation of the reaction-coordinate spin-boson model employing an interaction picture

Journal Article · Fri Mar 24 00:00:00 EDT 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4978901· OSTI ID:1497842

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

Univ. of Colorado, Boulder, CO (United States); Beijing Computational Science Research Center, Beijing (China)
Inst. for Theoretical Physics and Interdisciplinary Center for Molecular Materials, Erlangen (Germany)

The multilayer multiconfiguration time-dependent Hartree method is applied in an interaction picture to simulate dynamics of the spin-boson model in the reaction-coordinate representation. The use of the interaction picture allows a more effective description of correlation effects, especially when the coupling strength between the reaction coordinate and the bath is very strong. Examples show that in most physical regimes the efficiency is improved significantly, in some cases up to several orders of magnitude. This opens up new avenues for studying quantum dynamical problems.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1497842

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 146; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (36)

Multidimensional Quantum Dynamics Meyer, Hans‐Dieter; Gatti, Fabien; Worth, Graham A. https://doi.org/10.1002/9783527627400	book	April 2009
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
The multi-configurational time-dependent Hartree approach Meyer, H. -D.; Manthe, U.; Cederbaum, L. S. Chemical Physics Letters, Vol. 165, Issue 1 https://doi.org/10.1016/0009-2614(90)87014-i	journal	January 1990
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
Nonperturbative quantum simulation of time-resolved nonlinear spectra: Methodology and application to electron transfer reactions in the condensed phase Wang, Haobin; Thoss, Michael Chemical Physics, Vol. 347, Issue 1-3 https://doi.org/10.1016/j.chemphys.2007.12.004	journal	May 2008
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
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
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
Theoretical Study of Ultrafast Heterogeneous Electron Transfer Reactions at Dye−Semiconductor Interfaces: Coumarin 343 at Titanium Oxide ^† Kondov, Ivan; Thoss, Michael; Wang, Haobin The Journal of Physical Chemistry A, Vol. 110, Issue 4 https://doi.org/10.1021/jp054162z	journal	February 2006
Quantum Dynamics of Photoinduced Electron-Transfer Reactions in Dye−Semiconductor Systems: First-Principles Description and Application to Coumarin 343−TiO ₂ Kondov, Ivan; Čížek, Martin; Benesch, Claudia The Journal of Physical Chemistry C, Vol. 111, Issue 32 https://doi.org/10.1021/jp072217m	journal	July 2007
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
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
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
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
Modeling of ultrafast electron-transfer processes: Validity of multilevel Redfield theory Egorova, Dassia; Thoss, Michael; Domcke, Wolfgang The Journal of Chemical Physics, Vol. 119, Issue 5 https://doi.org/10.1063/1.1587121	journal	August 2003
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
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
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
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
Effects of intense femtosecond pumping on ultrafast electronic-vibrational dynamics in molecular systems with relaxation Egorova, Dassia; Gelin, Maxim F.; Thoss, Michael The Journal of Chemical Physics, Vol. 129, Issue 21 https://doi.org/10.1063/1.3026509	journal	December 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
Effective-mode representation of non-Markovian dynamics: A hierarchical approximation of the spectral density. I. Application to single surface dynamics Hughes, Keith H.; Christ, Clara D.; Burghardt, Irene The Journal of Chemical Physics, Vol. 131, Issue 2 https://doi.org/10.1063/1.3159671	journal	July 2009
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
Dynamics of electron transfer reactions in the presence of mode mixing: Comparison of a generalized master equation approach with the numerically exact simulation Velizhanin, Kirill A.; Wang, Haobin The Journal of Chemical Physics, Vol. 131, Issue 9 https://doi.org/10.1063/1.3213435	journal	January 2009
Multilayer multiconfiguration time-dependent Hartree method: Implementation and applications to a Henon–Heiles Hamiltonian and to pyrazine Vendrell, Oriol; Meyer, Hans-Dieter The Journal of Chemical Physics, Vol. 134, Issue 4 https://doi.org/10.1063/1.3535541	journal	January 2011
Effect of friction on electron transfer in biomolecules Garg, Anupam; Onuchic, José Nelson; Ambegaokar, Vinay The Journal of Chemical Physics, Vol. 83, Issue 9 https://doi.org/10.1063/1.449017	journal	November 1985
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
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
From coherent motion to localization: dynamics of the spin-boson model at zero temperature Wang, Haobin; Thoss, Michael New Journal of Physics, Vol. 10, Issue 11 https://doi.org/10.1088/1367-2630/10/11/115005	journal	November 2008
Quantum tunneling in the presence of an arbitrary linear dissipation mechanism Leggett, A. J. Physical Review B, Vol. 30, Issue 3 https://doi.org/10.1103/physrevb.30.1208	journal	August 1984
Correlated electron-nuclear dynamics in ultrafast photoinduced electron-transfer reactions at dye-semiconductor interfaces Thoss, Michael; Kondov, Ivan; Wang, Haobin Physical Review B, Vol. 76, Issue 15 https://doi.org/10.1103/physrevb.76.153313	journal	October 2007
Short-Time Dynamics Through Conical Intersections in Macrosystems Cederbaum, Lorenz S.; Gindensperger, Etienne; Burghardt, Irene Physical Review Letters, Vol. 94, Issue 11 https://doi.org/10.1103/physrevlett.94.113003	journal	March 2005
Dynamics of the dissipative two-state system Leggett, A. J.; Chakravarty, S.; Dorsey, A. T. Reviews of Modern Physics, Vol. 59, Issue 1 https://doi.org/10.1103/revmodphys.59.1	journal	January 1987
Hierarchical Singular Value Decomposition of Tensors Grasedyck, Lars SIAM Journal on Matrix Analysis and Applications, Vol. 31, Issue 4 https://doi.org/10.1137/090764189	journal	January 2010
Quantum Dissipative Systems Weiss, Ulrich World Scientific https://doi.org/10.1142/1476	book	January 1993

Cited By (1)

Photoexcited charge carrier behaviors in solar energy conversion systems from theoretical simulations Wei, Wei; Huang, Baibiao; Dai, Ying WIREs Computational Molecular Science, Vol. 10, Issue 3 https://doi.org/10.1002/wcms.1441	journal	August 2019

Similar Records

Quantum Phase Transition in the Spin-Boson Model: A Multilayer Multiconfiguration Time-Dependent Hartree Study

Journal Article · Thu Feb 07 19:00:00 EST 2019 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1530570

Calculation of reactive flux correlation functions for systems in a condensed phase environment: A multilayer multiconfiguration time-dependent Hartree approach

Journal Article · Mon Nov 06 23:00:00 EST 2006 · Journal of Chemical Physics · OSTI ID:20864333

Accurate calculation of equilibrium reduced density matrix for the system-bath model: A multilayer multiconfiguration time-dependent Hartree approach and its comparison to a multi-electronic-state path integral molecular dynamics approach

Journal Article · Wed Aug 01 00:00:00 EDT 2018 · Chinese Journal of Chemical Physics · OSTI ID:1543903

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

A multilayer multiconfiguration time-dependent Hartree simulation of the reaction-coordinate spin-boson model employing an interaction picture

Citation Formats

References (36)

Cited By (1)

Similar Records

Related Subjects