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

Manthe, Uwe

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

https://doi.org/10.1063/1.3069655

Autor*in

Manthe, Uwe^UniBi

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

Zitieren

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.

Full quantum dynamical investigation of the Eley-Rideal reaction forming H2 on a movable graphitic substrate at T = 0 K.
Pasquini M, Bonfanti M, Martinazzo R., Phys Chem Chem Phys 20(2), 2018
PMID: 29231946

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
PMID: 29865815

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
PMID: 29907049

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
PMID: 30109753

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
PMID: 28388113

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 coherent discrete variable representation method on a sphere.
Yu HG., J Chem Phys 147(9), 2017
PMID: 28886653

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.
Yu HG., J Chem Phys 145(8), 2016
PMID: 27586906

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

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
PMID: 25637968

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

Neural network iterative diagonalization method to solve eigenvalue problems in quantum mechanics.
Yu HG., Phys Chem Chem Phys 17(21), 2015
PMID: 25959361

The multi-configurational time-dependent Hartree approach revisited.
Manthe U., J Chem Phys 142(24), 2015
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
PMID: 26041466

Multi-layer Potfit: an accurate potential representation for efficient high-dimensional quantum dynamics.
Otto F., J Chem Phys 140(1), 2014
PMID: 24410220

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.
Welsch R, Manthe U., J Chem Phys 141(5), 2014
PMID: 25106559

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
PMID: 25296791

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

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

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
PMID: 22667549

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

Towards chemically accurate simulation of molecule-surface reactions.
Kroes GJ., Phys Chem Chem Phys 14(43), 2012
PMID: 23037951

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

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
PMID: 20232943

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

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
PMID: 19603977

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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The ground state tunneling splitting of malonaldehyde: accurate full dimensional quantum dynamics calculations.
Coutinho-Neto MD, Viel A, Manthe U., J Chem Phys 121(19), 2004
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The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.
Viel A, Coutinho-Neto MD, Manthe U., J Chem Phys 126(2), 2007
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First-principles theory for the H + CH4 --> H2 + CH3 reaction.
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A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces.
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The state averaged multiconfigurational time-dependent Hartree approach: vibrational state and reaction rate calculations.
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Dynamical pruning of static localized basis sets in time-dependent quantum dynamics.
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