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Journal Articles

Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems

Jianhang Xu, Ruiyi Zhou, Tao E. Li, Sharon Hammes-Schiffer, Yosuke Kanai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194109 (2024)
https://doi.org/10.1063/5.0230570
Published: November 2024
View article titled, Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems
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Journal Articles

Orbital entanglement and the double d-shell effect in binary transition metal molecules

Julianne S. Lampert, Timothy J. Krogmeier, Anthony W. Schlimgen, Kade Head-Marsden
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174103 (2024)
https://doi.org/10.1063/5.0232316
Published: November 2024
View article titled, Orbital entanglement and the double <em>d</em>-shell effect in binary transition metal molecules
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Journal Articles

Variational quantum imaginary time evolution for matrix product state Ansatz with tests on transcorrelated Hamiltonians

Hao-En Li, Xiang Li, Jia-Cheng Huang, Guang-Ze Zhang, Zhu-Ping Shen, Chen Zhao, Jun Li, Han-Shi Hu
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144104 (2024)
https://doi.org/10.1063/5.0228731
Published: October 2024
View article titled, Variational quantum imaginary time evolution for matrix product state <em>Ansatz</em> with tests on transcorrelated Hamiltonians
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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

Efficient simulation of open quantum systems coupled to a reservoir through multiple channels

Hanggai Nuomin, Jiaxi Wu, Peng Zhang, David N. Beratan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124114 (2024)
https://doi.org/10.1063/5.0226183
Published: September 2024
View article titled, Efficient simulation of open quantum systems coupled to a reservoir through multiple channels
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Journal Articles

Benchmarking the exponential ansatz for the Holstein model

Junjie Yang, Zhi-Hao Cui, Ankit Mahajan, Huanchen Zhai, David R. Reichman, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104105 (2024)
https://doi.org/10.1063/5.0225428
Published: September 2024
View article titled, Benchmarking the exponential ansatz for the Holstein model
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Journal Articles

MPSDynamics.jl: Tensor network simulations for finite-temperature (non-Markovian) open quantum system dynamics

Thibaut Lacroix, Brieuc Le Dé, Angela Riva, Angus J. Dunnett, Alex W. Chin
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084116 (2024)
https://doi.org/10.1063/5.0223107
Published: August 2024
View article titled, MPSDynamics.jl: Tensor network simulations for finite-temperature (non-Markovian) open quantum system dynamics
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Journal Articles

Improved memory truncation scheme for quasi-adiabatic propagator path integral via influence functional renormalization

Limin Liu, Jiajun Ren, Weihai Fang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084101 (2024)
https://doi.org/10.1063/5.0221916
Published: August 2024
View article titled, Improved memory truncation scheme for quasi-adiabatic propagator path integral via influence functional renormalization
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Journal Articles

Electronic dynamics through conical intersections via non-Markovian stochastic Schrödinger equation with complex modes

Yukai Guo, Xing Gao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 054110 (2024)
https://doi.org/10.1063/5.0221087
Published: August 2024
View article titled, Electronic dynamics through conical intersections via non-Markovian stochastic Schrödinger equation with complex modes
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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

Ground states of planar dipolar rotor chains with recurrent neural networks

Tobias Serwatka, Pierre-Nicholas Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224103 (2024)
https://doi.org/10.1063/5.0205466
Published: June 2024
View article titled, Ground states of planar dipolar rotor chains with recurrent neural networks
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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

Theoretical investigation of distal charge separation in a perylenediimide trimer

Ke Wang, Yihe Xu, Xiaoyu Xie, Haibo Ma
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164303 (2024)
https://doi.org/10.1063/5.0205671
Published: April 2024
View article titled, Theoretical investigation of distal charge separation in a perylenediimide trimer
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Includes: Supplementary data
Journal Articles

QuTree: A tree tensor network package

Roman Ellerbrock, K. Grace Johnson, Stefan Seritan, Hannes Hoppe, J. H. Zhang, Tim Lenzen, Thomas Weike, Uwe Manthe, Todd J. Martínez
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 112501 (2024)
https://doi.org/10.1063/5.0180233
Published: March 2024
View article titled, QuTree: A tree tensor network package
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Includes: Supplementary data
Journal Articles

Quantum criticality in chains of planar rotors with dipolar interactions

Tobias Serwatka, Pierre-Nicholas Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 104302 (2024)
https://doi.org/10.1063/5.0195453
Published: March 2024
View article titled, Quantum criticality in chains of planar rotors with dipolar interactions
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Journal Articles

Open-boundary cluster model with a parameter-free complex absorbing potential

Kosuke Imamura, Tomokazu Yasuike, Hirofumi Sato
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 034103 (2024)
https://doi.org/10.1063/5.0184571
Published: January 2024
View article titled, Open-boundary cluster model with a parameter-free complex absorbing potential
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Journal Articles

Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem

Mads Greisen Højlund, Alberto Zoccante, Ove Christiansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 024105 (2024)
https://doi.org/10.1063/5.0186000
Published: January 2024
View article titled, Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem
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Includes: Supplementary data
Journal Articles

Block2: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

Huanchen Zhai, Henrik R. Larsson, Seunghoon Lee, Zhi-Hao Cui, Tianyu Zhu, Chong Sun, Linqing Peng, Ruojing Peng, Ke Liao, Johannes Tölle, Junjie Yang, Shuoxue Li, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234801 (2023)
https://doi.org/10.1063/5.0180424
Published: December 2023
View article titled, <sc>Block2</sc>: A comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond
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Journal Articles

Hilbert space multireference coupled cluster tailored by matrix product states

Ondřej Demel, Jan Brandejs, Jakub Lang, Jiří Brabec, Libor Veis, Örs Legeza, Jiří Pittner
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 224115 (2023)
https://doi.org/10.1063/5.0174461
Published: December 2023
View article titled, Hilbert space multireference coupled cluster tailored by matrix product states
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Journal Articles

Strong electron correlation from partition density functional theory

Yi Shi, Yuming Shi, Adam Wasserman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 224108 (2023)
https://doi.org/10.1063/5.0175538
Published: December 2023
View article titled, Strong electron correlation from partition density functional theory
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