Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach

Manthe U (2009)
Journal of Chemical Physics 130(5): 054109.

Zeitschriftenaufsatz | Veröffentlicht | Englisch
 
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DOI
Autor*in
Manthe, UweUniBi
Einrichtung
Fakultät für Chemie > Theoretische Chemie
SFB 613 Physik von Einzelmolekülprozessen/mol.Erkennung in organ.Sys.
Erscheinungsjahr
2009
Zeitschriftentitel
Journal of Chemical Physics
Band
130
Ausgabe
5
Seite(n)
054109
ISSN
0021-9606
Page URI
https://pub.uni-bielefeld.de/record/1897005

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Manthe U. Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics. 2009;130(5):054109.
Manthe, U. (2009). Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics, 130(5), 054109. https://doi.org/10.1063/1.3069655
Manthe, Uwe. 2009. “Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach”. Journal of Chemical Physics 130 (5): 054109.
Manthe, U. (2009). Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics 130, 054109.
Manthe, U., 2009. Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics, 130(5), p 054109.
U. Manthe, “Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach”, Journal of Chemical Physics, vol. 130, 2009, pp. 054109.
Manthe, U.: Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach. Journal of Chemical Physics. 130, 054109 (2009).
Manthe, Uwe. “Layered discrete variable representations and their application within the multiconfigurational time-dependent Hartree approach”. Journal of Chemical Physics 130.5 (2009): 054109.

45 Zitationen in Europe PMC

Daten bereitgestellt von Europe PubMed Central.

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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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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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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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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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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
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Wavepacket dynamics and the multi-configurational time-dependent Hartree approach.
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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
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A coherent discrete variable representation method on a sphere.
Yu HG., J Chem Phys 147(9), 2017
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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
An exact variational method to calculate rovibrational spectra of polyatomic molecules with large amplitude motion.
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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
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Multi-layer Lanczos iteration approach to calculations of vibrational energies and dipole transition intensities for polyatomic molecules.
Yu HG., J Chem Phys 142(4), 2015
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Full-dimensional and reduced-dimensional calculations of initial state-selected reaction probabilities studying the H + CH4 → H2 + CH3 reaction on a neural network PES.
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Xie Y, Zheng J, Lan Z., J Chem Phys 142(8), 2015
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Neural network iterative diagonalization method to solve eigenvalue problems in quantum mechanics.
Yu HG., Phys Chem Chem Phys 17(21), 2015
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The multi-configurational time-dependent Hartree approach revisited.
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PMID: 26133412
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
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Multi-layer Potfit: an accurate potential representation for efficient high-dimensional quantum dynamics.
Otto F., J Chem Phys 140(1), 2014
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Correlation functions for fully or partially state-resolved reactive scattering calculations.
Manthe U, Welsch R., J Chem Phys 140(24), 2014
PMID: 24985624
Communication: Ro-vibrational control of chemical reactivity in H+CH₄→ H₂+CH₃: full-dimensional quantum dynamics calculations and a sudden model.
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Full-dimensional control of the radiationless decay in pyrazine using the dynamic Stark effect.
Saab M, Sala M, Lasorne B, Gatti F, Guérin S., J Chem Phys 141(13), 2014
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The role of the transition state in polyatomic reactions: initial state-selected reaction probabilities of the H + CH₄ → H₂ + CH₃ reaction.
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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.
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Mizukami W, Tew DP., J Chem Phys 139(19), 2013
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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
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