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Journal Articles

Ab initio study on the dynamics and spectroscopy of collective rovibrational polaritons

Tamás Szidarovszky
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034117 (2025)
https://doi.org/10.1063/5.0244977
Published: January 2025
View article titled, <em>Ab initio</em> study on the dynamics and spectroscopy of collective rovibrational polaritons
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Journal Articles

Pair approximating the action for molecular rotations in path integral Monte Carlo

Muhammad Shaeer Moeed, Tobias Serwatka, Pierre-Nicholas Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024113 (2025)
https://doi.org/10.1063/5.0246327
Published: January 2025
View article titled, Pair approximating the action for molecular rotations in path integral Monte Carlo
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Journal Articles

Restoring rotational symmetry of multicomponent wavefunctions with nuclear orbitals

Félix Moncada, Andrés Reyes, Lars G. M. Pettersson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024110 (2025)
https://doi.org/10.1063/5.0244318
Published: January 2025
View article titled, Restoring rotational symmetry of multicomponent wavefunctions with nuclear orbitals
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Journal Articles

Path integral Monte Carlo in a discrete variable representation with Gibbs sampling: Dipolar planar rotor chain

Wenxue Zhang, Muhammad Shaeer Moeed, Andrew Bright, Tobias Serwatka, Estevao De Oliveira, Pierre-Nicholas Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014106 (2025)
https://doi.org/10.1063/5.0244162
Published: January 2025
View article titled, Path integral Monte Carlo in a discrete variable representation with Gibbs sampling: Dipolar planar rotor chain
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Journal Articles

Accurate numerical simulations of open quantum systems using spectral tensor trains

Ryan T. Grimm, Joel D. Eaves
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234111 (2024)
https://doi.org/10.1063/5.0228873
Published: December 2024
View article titled, Accurate numerical simulations of open quantum systems using spectral tensor trains
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Journal Articles

Fast and spectrally accurate construction of adaptive diagonal basis sets for electronic structure

Michael Lindsey, Sandeep Sharma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 214111 (2024)
https://doi.org/10.1063/5.0232181
Published: December 2024
View article titled, Fast and spectrally accurate construction of adaptive diagonal basis sets for electronic structure
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Journal Articles

Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets

Simon Elias Schrader, Håkon Emil Kristiansen, Thomas Bondo Pedersen, Simen Kvaal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 044105 (2024)
https://doi.org/10.1063/5.0213576
Published: July 2024
View article titled, Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets
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Journal Articles

A size-consistent multi-state mapping approach to surface hopping

Joseph E. Lawrence, Jonathan R. Mannouch, Jeremy O. Richardson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244112 (2024)
https://doi.org/10.1063/5.0208575
Published: June 2024
View article titled, A size-consistent multi-state mapping approach to surface hopping
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Journal Articles

A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces

Roman Ellerbrock, Hannes Hoppe, Uwe Manthe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224108 (2024)
https://doi.org/10.1063/5.0216977
Published: June 2024
View article titled, A non-hierarchical multi-layer multi-configurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
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Journal Articles

Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces

Robert Wodraszka, Tucker Carrington, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214121 (2024)
https://doi.org/10.1063/5.0214557
Published: June 2024
View article titled, Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces
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Journal Articles

Coupling polyatomic molecules to lossy nanocavities: Lindblad vs Schrödinger description

Editor’s Pick
Csaba Fábri, Attila G. Császár, Gábor J. Halász, Lorenz S. Cederbaum, Ágnes Vibók
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214308 (2024)
https://doi.org/10.1063/5.0205048
Published: June 2024
View article titled, Coupling polyatomic molecules to lossy nanocavities: Lindblad vs Schrödinger description
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Journal Articles

Bexcitonics: Quasiparticle approach to open quantum dynamics

Xinxian Chen, Ignacio Franco
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204116 (2024)
https://doi.org/10.1063/5.0198567
Published: May 2024
View article titled, Bexcitonics: Quasiparticle approach to open quantum dynamics
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Journal Articles

An efficient and universal parallel algorithm for high-dimensional quantum dynamics in poly-atomic reactions

Yong Zhou, Yunpeng Lu, Zhaojun Zhang, Dong H. Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 202502 (2024)
https://doi.org/10.1063/5.0209245
Published: May 2024
View article titled, An efficient and universal parallel algorithm for high-dimensional quantum dynamics in poly-atomic reactions
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Journal Articles

Development of a universal method for vibrational analysis of the terminal alkyne C≡C stretch

Kristina Streu, Sara Hunsberger, Jeanette Patel, Xiang Wan, Clyde A. Daly, Jr.
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 074106 (2024)
https://doi.org/10.1063/5.0185580
Published: February 2024
View article titled, Development of a universal method for vibrational analysis of the terminal alkyne C≡C stretch
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Includes: Supplementary data
Journal Articles

Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach

Hannes Hoppe, Uwe Manthe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034104 (2024)
https://doi.org/10.1063/5.0188748
Published: January 2024
View article titled, Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach
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Journal Articles

Comprehensive quantum calculation of the first dielectric virial coefficient of water

Giovanni Garberoglio, Chiara Lissoni, Luca Spagnoli, Allan H. Harvey
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024309 (2024)
https://doi.org/10.1063/5.0187774
Published: January 2024
View article titled, Comprehensive quantum calculation of the first dielectric virial coefficient of water
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Includes: Supplementary data
Journal Articles

Propagating multi-dimensional density operators using the multi-layer-ρ multi-configurational time-dependent Hartree method

Alice Van Haeften, Ceridwen Ash, Graham Worth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 194114 (2023)
https://doi.org/10.1063/5.0172956
Published: November 2023
View article titled, Propagating multi-dimensional density operators using the multi-layer-<em>ρ</em> multi-configurational time-dependent Hartree method
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Includes: Supplementary data
Journal Articles

H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

Patricia Vindel-Zandbergen, Dariusz Kȩdziera, Michał Żółtowski, Jacek Kłos, Piotr Żuchowski, Peter M. Felker, François Lique, Zlatko Bačić
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 174302 (2023)
https://doi.org/10.1063/5.0173751
Published: November 2023
View article titled, H<sub>2</sub>O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations
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Includes: Supplementary data
Journal Articles

Exploring the parameter space of an endohedral atom in a cylindrical cavity

K. Panchagnula, A. J. W. Thom
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164308 (2023)
https://doi.org/10.1063/5.0170010
Published: October 2023
View article titled, Exploring the parameter space of an endohedral atom in a cylindrical cavity
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Includes: Supplementary data
Journal Articles

A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations

Roman Ellerbrock, Hannes Hoppe, Uwe Manthe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244103 (2023)
https://doi.org/10.1063/5.0157810
Published: June 2023
View article titled, A numerically exact correlation discrete variable representation for multi-configurational time-dependent Hartree calculations
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