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Journal Articles

Correlation functions from tensor network influence functionals: The case of the spin-boson model

Editor’s Pick
Haimi Nguyen, Nathan Ng, Lachlan P. Lindoy, Gunhee Park, Andrew J. Millis, Garnet Kin-Lic Chan, David R. Reichman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104111 (2024)
https://doi.org/10.1063/5.0224880
Published: September 2024
View article titled, Correlation functions from tensor network influence functionals: The case of the spin-boson model
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Journal Articles

Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics

Shreyas Malpathak, Nandini Ananth
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 094110 (2024)
https://doi.org/10.1063/5.0223187
Published: September 2024
View article titled, Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics
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Journal Articles

PyCTRAMER: A Python package for charge transfer rate constant of condensed-phase systems from Marcus theory to Fermi’s golden rule

Zengkui Liu, Dominikus Brian, Xiang Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 064101 (2024)
https://doi.org/10.1063/5.0224524
Published: August 2024
View article titled, PyCTRAMER: A Python package for charge transfer rate constant of condensed-phase systems from Marcus theory to Fermi’s golden rule
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Journal Articles

Full wave function cloning for improving convergence of the multiconfigurational Ehrenfest method: Tests in the zero-temperature spin-boson model regime

Ryan Brook, Christopher Symonds, Dmitrii V. Shalashilin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 064102 (2024)
https://doi.org/10.1063/5.0221184
Published: August 2024
View article titled, Full wave function cloning for improving convergence of the multiconfigurational Ehrenfest method: Tests in the zero-temperature spin-boson model regime
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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

Spin–lattice relaxation with non-linear couplings: Comparison between Fermi’s golden rule and extended dissipaton equation of motion

Rui-Hao Bi, Yu Su, Yao Wang, Lei Sun, Wenjie Dou
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024105 (2024)
https://doi.org/10.1063/5.0212870
Published: July 2024
View article titled, Spin–lattice relaxation with non-linear couplings: Comparison between Fermi’s golden rule and extended dissipaton equation of motion
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Journal Articles

Benchmarking various nonadiabatic semiclassical mapping dynamics methods with tensor-train thermo-field dynamics

Zengkui Liu, Ningyi Lyu, Zhubin Hu, Hao Zeng, Victor S. Batista, Xiang Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 024102 (2024)
https://doi.org/10.1063/5.0208708
Published: July 2024
View article titled, Benchmarking various nonadiabatic semiclassical mapping dynamics methods with tensor-train thermo-field dynamics
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Journal Articles

Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime

Thomas P. Fay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014101 (2024)
https://doi.org/10.1063/5.0218653
Published: July 2024
View article titled, Extending non-adiabatic rate theory to strong electronic couplings in the Marcus inverted regime
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Journal Articles

Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functions

Thomas Sayer, Andrés Montoya-Castillo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 011101 (2024)
https://doi.org/10.1063/5.0219205
Published: July 2024
View article titled, Generalized quantum master equations can improve the accuracy of semiclassical predictions of multitime correlation functions
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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

Managing temperature in open quantum systems strongly coupled with structured environments

Brieuc Le Dé, Amine Jaouadi, Etienne Mangaud, Alex W. Chin, Michèle Desouter-Lecomte
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 244102 (2024)
https://doi.org/10.1063/5.0214051
Published: June 2024
View article titled, Managing temperature in open quantum systems strongly coupled with structured environments
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Includes: Supplementary data
Journal Articles

Diagrammatic representation and nonperturbative approximations of the exact time-convolutionless master equation

Bing Gu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204113 (2024)
https://doi.org/10.1063/5.0187191
Published: May 2024
View article titled, Diagrammatic representation and nonperturbative approximations of the exact time-convolutionless master equation
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Journal Articles

Finite temperature dynamics in a polarized sub-Ohmic heat bath: A hierarchical equations of motion-tensor train study

Hideaki Takahashi, Raffaele Borrelli, Maxim F. Gelin, Lipeng Chen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164106 (2024)
https://doi.org/10.1063/5.0202312
Published: April 2024
View article titled, Finite temperature dynamics in a polarized sub-Ohmic heat bath: A hierarchical equations of motion-tensor train study
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Journal Articles

Efficient formulation of multitime generalized quantum master equations: Taming the cost of simulating 2D spectra

Editor’s Pick
Thomas Sayer, Andrés Montoya-Castillo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 044108 (2024)
https://doi.org/10.1063/5.0185578
Published: January 2024
View article titled, Efficient formulation of multitime generalized quantum master equations: Taming the cost of simulating 2D spectra
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Journal Articles

Detailed balance in mixed quantum–classical mapping approaches

Graziano Amati, Jonathan R. Mannouch, Jeremy O. Richardson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214114 (2023)
https://doi.org/10.1063/5.0176291
Published: December 2023
View article titled, Detailed balance in mixed quantum–classical mapping approaches
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Journal Articles

Dynamics of the spin-boson model: The effect of bath initial conditions

Lipeng Chen, Yiying Yan, Maxim F. Gelin, Zhiguo Lü
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104109 (2023)
https://doi.org/10.1063/5.0138399
Published: March 2023
View article titled, Dynamics of the spin-boson model: The effect of bath initial conditions
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Journal Articles

On detailed balance in nonadiabatic dynamics: From spin spheres to equilibrium ellipsoids

Graziano Amati, Johan E. Runeson, Jeremy O. Richardson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 064113 (2023)
https://doi.org/10.1063/5.0137828
Published: February 2023
View article titled, On detailed balance in nonadiabatic dynamics: From spin spheres to equilibrium ellipsoids
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Includes: Supplementary data
Journal Articles

Quasiclassical approaches to the generalized quantum master equation

Graziano Amati, Maximilian A. C. Saller, Aaron Kelly, Jeremy O. Richardson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 234103 (2022)
https://doi.org/10.1063/5.0124028
Published: December 2022
View article titled, Quasiclassical approaches to the generalized quantum master equation
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Includes: Supplementary data
Journal Articles

Imaginary-time open-chain path-integral approach for two-state time correlation functions and applications in charge transfer

Zengkui Liu, Wen Xu, Mark E. Tuckerman, Xiang Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 114111 (2022)
https://doi.org/10.1063/5.0098162
Published: September 2022
View article titled, Imaginary-time open-chain path-integral approach for two-state time correlation functions and applications in charge transfer
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Journal Articles

A simple improved low temperature correction for the hierarchical equations of motion

Thomas P. Fay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 054108 (2022)
https://doi.org/10.1063/5.0100365
Published: August 2022
View article titled, A simple improved low temperature correction for the hierarchical equations of motion
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Includes: Supplementary data