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Journal Articles

Jahn–Teller and pseudo-Jahn–Teller effects on the vibronic structure of the photoionized spectrum of cyanopropyne

Karunamoy Rajak, Ashwani K. Tiwari
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144303 (2024)
https://doi.org/10.1063/5.0224103
Published: October 2024
View article titled, Jahn–Teller and pseudo-Jahn–Teller effects on the vibronic structure of the photoionized spectrum of cyanopropyne
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Journal Articles

A multi-layer multi-configurational time-dependent Hartree approach to lattice models beyond one dimension

Tristan Niermann, Hannes Hoppe, Uwe Manthe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 134109 (2024)
https://doi.org/10.1063/5.0228399
Published: October 2024
View article titled, A multi-layer multi-configurational time-dependent Hartree approach to lattice models beyond one dimension
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Journal Articles

Unifying methods for optimal control in non-Markovian quantum systems via process tensors

Carlos Ortega-Taberner, Eoin O’Neill, Eoin Butler, Gerald E. Fux, P. R. Eastham
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124119 (2024)
https://doi.org/10.1063/5.0226031
Published: September 2024
View article titled, Unifying methods for optimal control in non-Markovian quantum systems via process tensors
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Journal Articles

Single vibronic level fluorescence spectra from Hagedorn wavepacket dynamics

Zhan Tong Zhang, Jiří J. L. Vaníček
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 111101 (2024)
https://doi.org/10.1063/5.0219005
Published: September 2024
View article titled, Single vibronic level fluorescence spectra from Hagedorn wavepacket dynamics
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Journal Articles

The “simple” photochemistry of thiophene

Michael A. Parkes, Graham A. Worth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114305 (2024)
https://doi.org/10.1063/5.0226105
Published: September 2024
View article titled, The “simple” photochemistry of thiophene
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Journal Articles

Time-dependent orbital-optimized coupled-cluster methods families for fermion-mixtures dynamics

Haifeng Lang, Takeshi Sato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114114 (2024)
https://doi.org/10.1063/5.0227236
Published: September 2024
View article titled, Time-dependent orbital-optimized coupled-cluster methods families for fermion-mixtures dynamics
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Journal Articles

Optimal tree tensor network operators for tensor network simulations: Applications to open quantum systems

Weitang Li, Jiajun Ren, Hengrui Yang, Haobin Wang, Zhigang Shuai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054116 (2024)
https://doi.org/10.1063/5.0218773
Published: August 2024
View article titled, Optimal tree tensor network operators for tensor network simulations: Applications to open quantum systems
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Journal Articles

Kylin-V: An open-source package calculating the dynamic and spectroscopic properties of large systems

Yihe Xu, Chungen Liu, Haibo Ma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 052501 (2024)
https://doi.org/10.1063/5.0220712
Published: August 2024
View article titled, Kylin-V: An open-source package calculating the dynamic and spectroscopic properties of large systems
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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

Quantum rates in dissipative systems with spatially varying friction

Oliver Bridge, Paolo Lazzaroni, Rocco Martinazzo, Mariana Rossi, Stuart C. Althorpe, Yair Litman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024110 (2024)
https://doi.org/10.1063/5.0216823
Published: July 2024
View article titled, Quantum rates in dissipative systems with spatially varying friction
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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

A bivariational, stable, and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets

Editor’s Pick
Mads Greisen Højlund, Ove Christiansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174119 (2024)
https://doi.org/10.1063/5.0203914
Published: May 2024
View article titled, A bivariational, stable, and convergent hierarchy for time-dependent coupled cluster with adaptive basis sets
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Includes: Supplementary data
Journal Articles

Non-adiabatic direct quantum dynamics using force fields: Toward solvation

Editor’s Pick
L. L. E. Cigrang, J. A. Green, S. Gómez, J. Cerezo, R. Improta, G. Prampolini, F. Santoro, G. A. Worth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174120 (2024)
https://doi.org/10.1063/5.0204911
Published: May 2024
View article titled, Non-adiabatic direct quantum dynamics using force fields: Toward solvation
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Includes: Supplementary data
Journal Articles

The rates of non-adiabatic processes in large molecular systems: Toward an effective full-dimensional quantum mechanical approach

Alessandro Landi, Andrea Landi, Anna Leo, Andrea Peluso
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174114 (2024)
https://doi.org/10.1063/5.0200345
Published: May 2024
View article titled, The rates of non-adiabatic processes in large molecular systems: Toward an effective full-dimensional quantum mechanical approach
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Journal Articles

Prediction through quantum dynamics simulations: Photo-excited cyclobutanone

Olivia Bennett, Antonia Freibert, K. Eryn Spinlove, Graham A. Worth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 174305 (2024)
https://doi.org/10.1063/5.0203654
Published: May 2024
View article titled, Prediction through quantum dynamics simulations: Photo-excited cyclobutanone
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Includes: Supplementary data
Journal Articles

Vibronic coupling and ultrafast relaxation dynamics in the first five excited singlet electronic states of bithiophene

U. Priyanka, Aishwarya Paul, T. Mondal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124301 (2024)
https://doi.org/10.1063/5.0196565
Published: March 2024
View article titled, Vibronic coupling and ultrafast relaxation dynamics in the first five excited singlet electronic states of bithiophene
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Includes: Supplementary data
Journal Articles

Excitation energy transfer and vibronic relaxation through light-harvesting dendrimer building blocks: A nonadiabatic perspective

Joachim Galiana, Benjamin Lasorne
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104104 (2024)
https://doi.org/10.1063/5.0193264
Published: March 2024
View article titled, Excitation energy transfer and vibronic relaxation through light-harvesting dendrimer building blocks: A nonadiabatic perspective
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Includes: Supplementary data
Journal Articles

Cavity-modified molecular dipole switching dynamics

Jared D. Weidman, Mohammadhossein (Shahriyar) Dadgar, Zachary J. Stewart, Benjamin G. Peyton, Inga S. Ulusoy, Angela K. Wilson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094111 (2024)
https://doi.org/10.1063/5.0188471
Published: March 2024
View article titled, Cavity-modified molecular dipole switching dynamics
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Journal Articles

Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamics

Zhan Tong Zhang, Jiří J. L. Vaníček
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084103 (2024)
https://doi.org/10.1063/5.0187823
Published: February 2024
View article titled, Finite-temperature vibronic spectra from the split-operator coherence thermofield dynamics
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