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Journal Articles

A non-hierarchical correlation discrete variable representation

Roman Ellerbrock, Uwe Manthe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 134107 (2022)
https://doi.org/10.1063/5.0088509
Published: April 2022
View article titled, A non-hierarchical correlation discrete variable representation
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Journal Articles

Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene

Flavia Aleotti, Daniel Aranda, Martha Yaghoubi Jouybari, Marco Garavelli, Artur Nenov, Fabrizio Santoro
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 104106 (2021)
https://doi.org/10.1063/5.0044693
Published: March 2021
View article titled, Parameterization of a linear vibronic coupling model with multiconfigurational electronic structure methods to study the quantum dynamics of photoexcited pyrene
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Includes: Supplementary data
Journal Articles

Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: The MCTDH[n] hierarchy

Niels Kristian Madsen, Mads Bøttger Hansen, Graham A. Worth, Ove Christiansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 084101 (2020)
https://doi.org/10.1063/1.5142459
Published: February 2020
View article titled, Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: The MCTDH[<em>n</em>] hierarchy
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Includes: Supplementary data
Journal Articles

Dynamical pruning of the non-equilibrium quantum dynamics of trapped ultracold bosons

F. Köhler, K. Keiler, S. I. Mistakidis, H.-D. Meyer, P. Schmelcher
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 054108 (2019)
https://doi.org/10.1063/1.5104344
Published: August 2019
View article titled, Dynamical pruning of the non-equilibrium quantum dynamics of trapped ultracold bosons
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Journal Articles

Quantum optimal control of multiple weakly interacting molecular rotors in the time-dependent Hartree approximation

Alicia Magann, Linhan Chen, Tak-San Ho, Herschel Rabitz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 164303 (2019)
https://doi.org/10.1063/1.5091520
Published: April 2019
View article titled, Quantum optimal control of multiple weakly interacting molecular rotors in the time-dependent Hartree approximation
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Journal Articles

Matrix product state formulation of the multiconfiguration time-dependent Hartree theory

Yuki Kurashige
Journal: The Journal of Chemical Physics
J. Chem. Phys. 149, 194114 (2018)
https://doi.org/10.1063/1.5051498
Published: November 2018
View article titled, Matrix product state formulation of the multiconfiguration time-dependent Hartree theory
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Journal Articles

Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods

Markus Schröder, Hans-Dieter Meyer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 064105 (2017)
https://doi.org/10.1063/1.4991851
Published: August 2017
View article titled, Transforming high-dimensional potential energy surfaces into sum-of-products form using Monte Carlo methods
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Journal Articles

A unified ab initio approach to the correlated quantum dynamics of ultracold fermionic and bosonic mixtures

L. Cao, V. Bolsinger, S. I. Mistakidis, G. M. Koutentakis, S. Krönke, J. M. Schurer, P. Schmelcher
Journal: The Journal of Chemical Physics
J. Chem. Phys. 147, 044106 (2017)
https://doi.org/10.1063/1.4993512
Published: July 2017
View article titled, A unified <em>ab initio</em> approach to the correlated quantum dynamics of ultracold fermionic and bosonic mixtures
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Journal Articles

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

Haobin Wang, Michael Thoss
Journal: The Journal of Chemical Physics
J. Chem. Phys. 146, 124112 (2017)
https://doi.org/10.1063/1.4978901
Published: March 2017
View article titled, A multilayer multiconfiguration time-dependent Hartree simulation of the reaction-coordinate spin-boson model employing an interaction picture
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Journal Articles

Time-dependent quantum wave packet dynamics to study charge transfer in heavy particle collisions

Song Bin Zhang, Yong Wu, Jian Guo Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 145, 224306 (2016)
https://doi.org/10.1063/1.4971296
Published: December 2016
View article titled, Time-dependent quantum wave packet dynamics to study charge transfer in heavy particle collisions
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Journal Articles

Electron quantum dynamics in atom-ion interaction

H. Sabzyan, M. J. Jenabi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 134306 (2016)
https://doi.org/10.1063/1.4944919
Published: April 2016
View article titled, Electron quantum dynamics in atom-ion interaction
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Includes: Supplementary data
Journal Articles

Isotope effects of ground and lowest lying vibrational states of H 3 − x D x O 2 − complexes

Narjes Ansari, Hans-Dieter Meyer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 144, 054308 (2016)
https://doi.org/10.1063/1.4940965
Published: February 2016
View article titled, Isotope effects of ground and lowest lying vibrational states of H 3 − x D x O 2 − complexes
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Includes: Supplementary data
Journal Articles

Rotational analysis of bands of the A ̃   –   X ̃ transition of the C3Ar van der Waals complex

Anthony J. Merer, Yen-Chu Hsu, Yi-Ren Chen, Yi-Jen Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 194304 (2015)
https://doi.org/10.1063/1.4935368
Published: November 2015
View article titled, Rotational analysis of bands of the A ̃   –   X ̃ transition of the C<sub>3</sub>Ar van der Waals complex
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Journal Articles

Quantum dynamics on a three-sheeted six-dimensional ab initio potential-energy surface of the phosphine cation: Simulation of the photoelectron spectrum and the ultrafast radiationless decay dynamics

Swarnendu Bhattacharyya, Zuyang Dai, Wolfgang Domcke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 194301 (2015)
https://doi.org/10.1063/1.4935601
Published: November 2015
View article titled, Quantum dynamics on a three-sheeted six-dimensional <em>ab initio</em> potential-energy surface of the phosphine cation: Simulation of the photoelectron spectrum and the ultrafast radiationless decay dynamics
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Journal Articles

Coherent destruction of tunneling in a six-dimensional model of NHD2: A computational study using the multi-configuration time-dependent Hartree method

Matthieu Sala, Fabien Gatti, Stéphane Guérin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 164326 (2014)
https://doi.org/10.1063/1.4900518
Published: October 2014
View article titled, Coherent destruction of tunneling in a six-dimensional model of NHD<sub>2</sub>: A computational study using the multi-configuration time-dependent Hartree method
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Journal Articles

Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method

Markus Schröder, Hans-Dieter Meyer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 141, 034116 (2014)
https://doi.org/10.1063/1.4890116
Published: July 2014
View article titled, Calculation of the vibrational excited states of malonaldehyde and their tunneling splittings with the multi-configuration time-dependent Hartree method
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Journal Articles

Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method

Bin Zhao, Dong-H. Zhang, Soo-Y. Lee, Zhigang Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 164108 (2014)
https://doi.org/10.1063/1.4872157
Published: April 2014
View article titled, Calculation of state-to-state cross sections for triatomic reaction by the multi-configuration time-dependent Hartree method
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Journal Articles

Unified view on linear response of interacting identical and distinguishable particles from multiconfigurational time-dependent Hartree methods

Ofir E. Alon, Alexej I. Streltsov, Lorenz S. Cederbaum
Journal: The Journal of Chemical Physics
J. Chem. Phys. 140, 034108 (2014)
https://doi.org/10.1063/1.4860970
Published: January 2014
View article titled, Unified view on linear response of interacting identical and distinguishable particles from multiconfigurational time-dependent Hartree methods
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Journal Articles

The multi-layer multi-configuration time-dependent Hartree method for bosons: Theory, implementation, and applications

Lushuai Cao, Sven Krönke, Oriol Vendrell, Peter Schmelcher
Journal: The Journal of Chemical Physics
J. Chem. Phys. 139, 134103 (2013)
https://doi.org/10.1063/1.4821350
Published: October 2013
View article titled, The multi-layer multi-configuration time-dependent Hartree method for bosons: Theory, implementation, and applications
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Journal Articles

Communication: One-photon phase control of cis-trans isomerization in retinal

Carlos A. Arango, Paul Brumer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 138, 071104 (2013)
https://doi.org/10.1063/1.4792834
Published: February 2013
View article titled, Communication: One-photon phase control of <em>cis-trans</em> isomerization in retinal
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