A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

Manthe U (2008)
JOURNAL OF CHEMICAL PHYSICS 128(16): 164116.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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DOI
Autor*in
Manthe, UweUniBi
Einrichtung
Fakultät für Chemie > Theoretische Chemie
Erscheinungsjahr
2008
Zeitschriftentitel
JOURNAL OF CHEMICAL PHYSICS
Band
128
Ausgabe
16
Art.-Nr.
164116
ISSN
0021-9606
Page URI
https://pub.uni-bielefeld.de/record/1897015

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Manthe U. A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS. 2008;128(16): 164116.
Manthe, U. (2008). A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS, 128(16), 164116. https://doi.org/10.1063/1.2902982
Manthe, Uwe. 2008. “A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 128 (16): 164116.
Manthe, U. (2008). A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS 128:164116.
Manthe, U., 2008. A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS, 128(16): 164116.
U. Manthe, “A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces”, JOURNAL OF CHEMICAL PHYSICS, vol. 128, 2008, : 164116.
Manthe, U.: A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces. JOURNAL OF CHEMICAL PHYSICS. 128, : 164116 (2008).
Manthe, Uwe. “A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces”. JOURNAL OF CHEMICAL PHYSICS 128.16 (2008): 164116.

79 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

On regularizing the MCTDH equations of motion.
Meyer HD, Wang H., J Chem Phys 148(12), 2018
PMID: 29604814
Rigorous close-coupling quantum dynamics calculation of thermal rate constants for the water formation reaction of H2 + OH on a high-level PES.
Welsch R., J Chem Phys 148(20), 2018
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Sticking of atomic hydrogen on graphene.
Bonfanti M, Achilli S, Martinazzo R., J Phys Condens Matter 30(28), 2018
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Conformational Dynamics Guides Coherent Exciton Migration in Conjugated Polymer Materials: First-Principles Quantum Dynamical Study.
Binder R, Lauvergnat D, Burghardt I., Phys Rev Lett 120(22), 2018
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Full-dimensional quantum dynamics calculations for H + CHD3 → H2 + CD3: The effect of multiple vibrational excitations.
Ellerbrock R, Manthe U., J Chem Phys 148(22), 2018
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On regularizing the ML-MCTDH equations of motion.
Wang H, Meyer HD., J Chem Phys 149(4), 2018
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The symmetrical quasi-classical approach to electronically nonadiabatic dynamics applied to ultrafast exciton migration processes in semiconducting polymers.
Liang R, Cotton SJ, Binder R, Hegger R, Burghardt I, Miller WH., J Chem Phys 149(4), 2018
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Tracing feed-back driven exciton dynamics in molecular aggregates.
Abramavicius D, Chorošajev V, Valkunas L., Phys Chem Chem Phys 20(33), 2018
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Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene.
Thomas PS, Carrington T, Agarwal J, Schaefer HF., J Chem Phys 149(6), 2018
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Optimizing co-operative multi-environment dynamics in a dark-state-enhanced photosynthetic heat engine.
Wertnik M, Chin A, Nori F, Lambert N., J Chem Phys 149(8), 2018
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Low-Temperature Thermal Rate Constants for the Water Formation Reaction H2 +OH from Rigorous Quantum Dynamics Calculations.
Welsch R., Angew Chem Int Ed Engl 57(40), 2018
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Exponential parameterization of wave functions for quantum dynamics: Time-dependent Hartree in second quantization.
Madsen NK, Hansen MB, Zoccante A, Monrad K, Hansen MB, Christiansen O., J Chem Phys 149(13), 2018
PMID: 30292211
Natural reaction channels in H + CHD3 → H2 + CD3.
Ellerbrock R, Mantheuwe U., Faraday Discuss 212(0), 2018
PMID: 30226505
On the multi-layer multi-configurational time-dependent Hartree approach for bosons and fermions.
Manthe U, Weike T., J Chem Phys 146(6), 2017
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A multilayer multiconfiguration time-dependent Hartree simulation of the reaction-coordinate spin-boson model employing an interaction picture.
Wang H, Thoss M., J Chem Phys 146(12), 2017
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Finite-temperature time-dependent variation with multiple Davydov states.
Wang L, Fujihashi Y, Chen L, Zhao Y., J Chem Phys 146(12), 2017
PMID: 28388128
Dynamics in higher lying excited states: Valence to Rydberg transitions in the relaxation paths of pyrrole and methylated derivatives.
Geng T, Schalk O, Neville SP, Hansson T, Thomas RD., J Chem Phys 146(14), 2017
PMID: 28411588
Implementation of a novel projector-splitting integrator for the multi-configurational time-dependent Hartree approach.
Kloss B, Burghardt I, Lubich C., J Chem Phys 146(17), 2017
PMID: 28477606
Systematically expanding nondirect product bases within the pruned multi-configuration time-dependent Hartree (MCTDH) method: A comparison with multi-layer MCTDH.
Wodraszka R, Carrington T., J Chem Phys 146(19), 2017
PMID: 28527461
Wavepacket dynamics and the multi-configurational time-dependent Hartree approach.
Manthe U., J Phys Condens Matter 29(25), 2017
PMID: 28430111
Dynamical pruning of the multiconfiguration time-dependent Hartree (DP-MCTDH) method: An efficient approach for multidimensional quantum dynamics.
Larsson HR, Tannor DJ., J Chem Phys 147(4), 2017
PMID: 28764337
A unified ab initio approach to the correlated quantum dynamics of ultracold fermionic and bosonic mixtures.
Cao L, Bolsinger V, Mistakidis SI, Koutentakis GM, Krönke S, Schurer JM, Schmelcher P., J Chem Phys 147(4), 2017
PMID: 28764383
Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods.
Schröder M, Meyer HD., J Chem Phys 147(6), 2017
PMID: 28810787
Isotopic effects in vibrational relaxation dynamics of H on a Si(100) surface.
Bouakline F, Lorenz U, Melani G, Paramonov GK, Saalfrank P., J Chem Phys 147(14), 2017
PMID: 29031276
Communication: Reactivity borrowing in the mode selective chemistry of H + CHD3 → H2 + CD3.
Ellerbrock R, Manthe U., J Chem Phys 147(24), 2017
PMID: 29289128
Excited state non-adiabatic dynamics of N-methylpyrrole: A time-resolved photoelectron spectroscopy and quantum dynamics study.
Wu G, Neville SP, Schalk O, Sekikawa T, Ashfold MN, Worth GA, Stolow A., J Chem Phys 144(1), 2016
PMID: 26747808
A two-layer approach to the coupled coherent states method.
Green JA, Grigolo A, Ronto M, Shalashilin DV., J Chem Phys 144(2), 2016
PMID: 26772558
Quantum dynamics of electronic transitions with Gauss-Hermite wave packets.
Borrelli R, Peluso A., J Chem Phys 144(11), 2016
PMID: 27004857
Multi-layer multi-configuration time-dependent Hartree (ML-MCTDH) approach to the correlated exciton-vibrational dynamics in the FMO complex.
Schulze J, Shibl MF, Al-Marri MJ, Kühn O., J Chem Phys 144(18), 2016
PMID: 27179506
S-matrix decomposition, natural reaction channels, and the quantum transition state approach to reactive scattering.
Manthe U, Ellerbrock R., J Chem Phys 144(20), 2016
PMID: 27250291
Calculated rotation-bending energy levels of CH5 (+) and a comparison with experiment.
Wang XG, Carrington T., J Chem Phys 144(20), 2016
PMID: 27250303
Using a pruned, nondirect product basis in conjunction with the multi-configuration time-dependent Hartree (MCTDH) method.
Wodraszka R, Carrington T., J Chem Phys 145(4), 2016
PMID: 27475351
Quantum effects in ultrafast electron transfers within cryptochromes.
Firmino T, Mangaud E, Cailliez F, Devolder A, Mendive-Tapia D, Gatti F, Meier C, Desouter-Lecomte M, de la Lande A., Phys Chem Chem Phys 18(31), 2016
PMID: 27427185
Employing an interaction picture to remove artificial correlations in multilayer multiconfiguration time-dependent Hartree simulations.
Wang H, Thoss M., J Chem Phys 145(16), 2016
PMID: 27802656
Quantum electron-vibrational dynamics at finite temperature: Thermo field dynamics approach.
Borrelli R, Gelin MF., J Chem Phys 145(22), 2016
PMID: 27984899
Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES.
Welsch R, Manthe U., J Chem Phys 142(6), 2015
PMID: 25681908
Full-dimensional multilayer multiconfigurational time-dependent Hartree study of electron transfer dynamics in the anthracene/C60 complex.
Xie Y, Zheng J, Lan Z., J Chem Phys 142(8), 2015
PMID: 25725750
The multi-configurational time-dependent Hartree approach revisited.
Manthe U., J Chem Phys 142(24), 2015
PMID: 26133412
Nonadiabatic photodynamics of phenol on a realistic potential energy surface by a novel multilayer Gaussian MCTDH program.
Skouteris D, Barone V., Chem Phys Lett 636(), 2015
PMID: 29551833
Fitting high-dimensional potential energy surface using active subspace and tensor train (AS+TT) method.
Baranov V, Oseledets I., J Chem Phys 143(17), 2015
PMID: 26547158
Electron transfer within a reaction path model calibrated by constrained DFT calculations: application to mixed-valence organic compounds.
Mangaud E, de la Lande A, Meier C, Desouter-Lecomte M., Phys Chem Chem Phys 17(46), 2015
PMID: 26041466
Resonances in the entrance channel of the elementary chemical reaction of fluorine and methane.
Westermann T, Kim JB, Weichman ML, Hock C, Yacovitch TI, Palma J, Neumark DM, Manthe U., Angew Chem Int Ed Engl 53(4), 2014
PMID: 24307593
Multi-layer Potfit: an accurate potential representation for efficient high-dimensional quantum dynamics.
Otto F., J Chem Phys 140(1), 2014
PMID: 24410220
Unified view on linear response of interacting identical and distinguishable particles from multiconfigurational time-dependent Hartree methods.
Alon OE, Streltsov AI, Cederbaum LS., J Chem Phys 140(3), 2014
PMID: 25669364
Comparing thermal wave function methods for multi-configuration time-dependent Hartree simulations.
Lorenz U, Saalfrank P., J Chem Phys 140(4), 2014
PMID: 25669504
Correlation functions for fully or partially state-resolved reactive scattering calculations.
Manthe U, Welsch R., J Chem Phys 140(24), 2014
PMID: 24985624
Communication: separable potential energy surfaces from multiplicative artificial neural networks.
Koch W, Zhang DH., J Chem Phys 141(2), 2014
PMID: 25027992
Communication: Ro-vibrational control of chemical reactivity in H+CH₄→ H₂+CH₃: full-dimensional quantum dynamics calculations and a sudden model.
Welsch R, Manthe U., J Chem Phys 141(5), 2014
PMID: 25106559
A full-dimensional multilayer multiconfiguration time-dependent Hartree study on the ultraviolet absorption spectrum of formaldehyde oxide.
Meng Q, Meyer HD., J Chem Phys 141(12), 2014
PMID: 25273439
The role of the transition state in polyatomic reactions: initial state-selected reaction probabilities of the H + CH₄ → H₂ + CH₃ reaction.
Welsch R, Manthe U., J Chem Phys 141(17), 2014
PMID: 25381520
A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations.
Meng Q, Meyer HD., J Chem Phys 138(1), 2013
PMID: 23298047
The multigrid POTFIT (MGPF) method: grid representations of potentials for quantum dynamics of large systems.
Peláez D, Meyer HD., J Chem Phys 138(1), 2013
PMID: 23298029
Gaussian-based multiconfiguration time-dependent Hartree: a two-layer approach. I. Theory.
Römer S, Ruckenbauer M, Burghardt I., J Chem Phys 138(6), 2013
PMID: 23425460
Numerically exact, time-dependent study of correlated electron transport in model molecular junctions.
Wang H, Thoss M., J Chem Phys 138(13), 2013
PMID: 23574249
Fast Shepard interpolation on graphics processing units: potential energy surfaces and dynamics for H + CH4 → H2 + CH3.
Welsch R, Manthe U., J Chem Phys 138(16), 2013
PMID: 23635122
Coupled potential energy surface for the F(2P)+CH4→HF+CH3 entrance channel and quantum dynamics of the CH4·F- photodetachment.
Westermann T, Eisfeld W, Manthe U., J Chem Phys 139(1), 2013
PMID: 23822305
The multi-layer multi-configuration time-dependent Hartree method for bosons: theory, implementation, and applications.
Cao L, Krönke S, Vendrell O, Schmelcher P., J Chem Phys 139(13), 2013
PMID: 24116548
MCTDH study on vibrational states of the CO/Cu(100) system.
Meng Q, Meyer HD., J Chem Phys 139(16), 2013
PMID: 24182066
A second-order multi-reference perturbation method for molecular vibrations.
Mizukami W, Tew DP., J Chem Phys 139(19), 2013
PMID: 24320317
Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: excited state tunneling splittings in malonaldehyde.
Hammer T, Manthe U., J Chem Phys 136(5), 2012
PMID: 22320723
A multi-configurational time-dependent Hartree approach to the eigenstates of multi-well systems.
Wodraszka R, Manthe U., J Chem Phys 136(12), 2012
PMID: 22462847
First principle nonlinear quantum dynamics using a correlation-based von Neumann entropy.
Westermann T, Manthe U., J Chem Phys 136(20), 2012
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Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H2 from Pt(111) and Cu(111) surfaces.
Thomas PS, Somers MF, Hoekstra AW, Kroes GJ., Phys Chem Chem Phys 14(24), 2012
PMID: 22596090
Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method.
Meng Q, Faraji S, Vendrell O, Meyer HD., J Chem Phys 137(13), 2012
PMID: 23039594
Decoherence induced by conical intersections: complexity constrained quantum dynamics of photoexcited pyrazine.
Westermann T, Manthe U., J Chem Phys 137(22), 2012
PMID: 23249046
Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups.
Li J, Wang H, Persson P, Thoss M., J Chem Phys 137(22), 2012
PMID: 23249066
Reaction dynamics with the multi-layer multi-configurational time-dependent Hartree approach: H + CH4 → H2 + CH3 rate constants for different potentials.
Welsch R, Manthe U., J Chem Phys 137(24), 2012
PMID: 23277927
Generalized CC-TDSCF and LCSA: The system-energy representation.
López-López S, Nest M, Martinazzo R., J Chem Phys 134(1), 2011
PMID: 21218992
Multilayer multiconfiguration time-dependent Hartree method: implementation and applications to a Henon-Heiles hamiltonian and to pyrazine.
Vendrell O, Meyer HD., J Chem Phys 134(4), 2011
PMID: 21280715
Intramolecular proton transfer in malonaldehyde: accurate multilayer multi-configurational time-dependent Hartree calculations.
Hammer T, Manthe U., J Chem Phys 134(22), 2011
PMID: 21682512
Theoretical investigation of resonance Raman scattering of dye molecules absorbed on semiconductor surfaces.
Zhao Y, Liang W., J Chem Phys 135(4), 2011
PMID: 21806091
Accurate quantum-mechanical rate constants for a linear response Azzouz-Borgis proton transfer model employing the multilayer multiconfiguration time-dependent Hartree approach.
Craig IR, Thoss M, Wang H., J Chem Phys 135(6), 2011
PMID: 21842940
Photodissociation of methyl iodide embedded in a host-guest complex: a full dimensional (189D) quantum dynamics study of CH3I@resorc[4]arene.
Westermann T, Brodbeck R, Rozhenko AB, Schoeller W, Manthe U., J Chem Phys 135(18), 2011
PMID: 22088047
Numerically exact, time-dependent treatment of vibrationally coupled electron transport in single-molecule junctions.
Wang H, Pshenichnyuk I, Härtle R, Thoss M., J Chem Phys 135(24), 2011
PMID: 22225168
Analysis of the continuous-configuration time-dependent self-consistent field method applied to system-bath dynamics.
López-López S, Nest M., J Chem Phys 132(10), 2010
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A transition state view on reactive scattering: initial state-selected reaction probabilities for the H + CH4 → H2 + CH3 reaction studied in full dimensionality.
Schiffel G, Manthe U., J Chem Phys 133(17), 2010
PMID: 21054023
Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach.
Manthe U., J Chem Phys 130(5), 2009
PMID: 19206960
Numerically exact quantum dynamics for indistinguishable particles: the multilayer multiconfiguration time-dependent Hartree theory in second quantization representation.
Wang H, Thoss M., J Chem Phys 131(2), 2009
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Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde.
Hammer T, Coutinho-Neto MD, Viel A, Manthe U., J Chem Phys 131(22), 2009
PMID: 20001026

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