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Journal Articles

Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: Full and hybrid TDMVCC[2]

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Andreas Buchgraitz Jensen, Mads Greisen Højlund, Alberto Zoccante, Niels Kristian Madsen, Ove Christiansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204106 (2023)
https://doi.org/10.1063/5.0175506
Published: November 2023
View articletitled, Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: Full and hybrid TDMVCC[2]
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Includes: Supplementary data
Journal Articles

A non-hierarchical correlation discrete variable representation

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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 articletitled, 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

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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 articletitled, 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

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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 articletitled, Systematic and variational truncation of the configuration space in the multiconfiguration time-dependent Hartree method: The MCTDH[n] hierarchy
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Includes: Supplementary data
Journal Articles

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

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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 articletitled, 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

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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 articletitled, 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

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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 articletitled, 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

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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 articletitled, 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

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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 articletitled, A unified ab initio 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

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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 articletitled, 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

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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 articletitled, 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

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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 articletitled, 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

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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 articletitled, 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

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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 articletitled, Rotational analysis of bands of the A ̃   –   X ̃ transition of the C3Ar 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

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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 articletitled, 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
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Journal Articles

Using an iterative eigensolver to compute vibrational energies with phase-spaced localized basis functions

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James Brown, Tucker Carrington, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 143, 044104 (2015)
https://doi.org/10.1063/1.4926805
Published: July 2015
View articletitled, Using an iterative eigensolver to compute vibrational energies with phase-spaced localized basis functions
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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

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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 articletitled, Coherent destruction of tunneling in a six-dimensional model of NHD2: 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

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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 articletitled, 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

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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 articletitled, 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

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