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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

Hamiltonian non-Hermicity: Accurate dynamics with the multiple Davydov D2 Ansätze

Lixing Zhang, Kaijun Shen, Yiying Yan, Kewei Sun, Maxim F. Gelin, Yang Zhao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 194108 (2024)
https://doi.org/10.1063/5.0243861
Published: November 2024
View article titled, Hamiltonian non-Hermicity: Accurate dynamics with the multiple Davydov D<sub>2</sub> <em>Ansätze</em>
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Journal Articles

Simulating the Landau–Zener sweep in deeply sub-Ohmic environments

Editor’s Pick
Felix Kahlert, Valentin Link, Richard Hartmann, Walter T. Strunz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 184108 (2024)
https://doi.org/10.1063/5.0235741
Published: November 2024
View article titled, Simulating the Landau–Zener sweep in deeply sub-Ohmic environments
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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

A circuit-generated quantum subspace algorithm for the variational quantum eigensolver

Mark R. Hirsbrunner, J. Wayne Mullinax, Yizhi Shen, David B. Williams-Young, Katherine Klymko, Roel Van Beeumen, Norm M. Tubman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 164103 (2024)
https://doi.org/10.1063/5.0224883
Published: October 2024
View article titled, A circuit-generated quantum subspace algorithm for the variational quantum eigensolver
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Journal Articles

Extracting dynamical maps of non-Markovian open quantum systems

David J. Strachan, Archak Purkayastha, Stephen R. Clark
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 154105 (2024)
https://doi.org/10.1063/5.0228428
Published: October 2024
View article titled, Extracting dynamical maps of non-Markovian open quantum systems
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Journal Articles

Toward a resource-optimized dynamic quantum algorithm via non-iterative auxiliary subspace corrections

Chayan Patra, Debaarjun Mukherjee, Sonaldeep Halder, Dibyendu Mondal, Rahul Maitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144119 (2024)
https://doi.org/10.1063/5.0229137
Published: October 2024
View article titled, Toward a resource-optimized dynamic quantum algorithm via non-iterative auxiliary subspace corrections
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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

Divergences in classical and quantum linear response and equation of motion formulations

Erik Rosendahl Kjellgren, Peter Reinholdt, Karl Michael Ziems, Stephan P. A. Sauer, Sonia Coriani, Jacob Kongsted
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124112 (2024)
https://doi.org/10.1063/5.0225409
Published: September 2024
View article titled, Divergences in classical and quantum linear response and equation of motion formulations
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Journal Articles

OQuPy: A Python package to efficiently simulate non-Markovian open quantum systems with process tensors

Gerald E. Fux, Piper Fowler-Wright, Joel Beckles, Eoin P. Butler, Paul R. Eastham, Dominic Gribben, Jonathan Keeling, Dainius Kilda, Peter Kirton, Ewen D. C. Lawrence, Brendon W. Lovett, Eoin O’Neill, Aidan Strathearn, Roosmarijn de Wit
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124108 (2024)
https://doi.org/10.1063/5.0225367
Published: September 2024
View article titled, OQuPy: A Python package to efficiently simulate non-Markovian open quantum systems with process tensors
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Journal Articles

Environment-mediated long-ranged correlations in many-body system

Meng Xu, J. T. Stockburger, J. Ankerhold
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 124105 (2024)
https://doi.org/10.1063/5.0225375
Published: September 2024
View article titled, Environment-mediated long-ranged correlations in many-body system
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Journal Articles

Theory of high-temperature superfluorescence in hybrid perovskite thin films

B. D. Fainberg, V. Al. Osipov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114705 (2024)
https://doi.org/10.1063/5.0226221
Published: September 2024
View article titled, Theory of high-temperature superfluorescence in hybrid perovskite thin films
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Journal Articles

Ab initio extended Hubbard model of short polyenes for efficient quantum computing

Yuichiro Yoshida, Nayuta Takemori, Wataru Mizukami
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084303 (2024)
https://doi.org/10.1063/5.0213525
Published: August 2024
View article titled, <em>Ab initio</em> extended Hubbard model of short polyenes for efficient quantum computing
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Journal Articles

Quantum neural network approach to Markovian dissipative dynamics of many-body open quantum systems

Cun Long, Long Cao, Liwei Ge, Qun-Xiang Li, YiJing Yan, Rui-Xue Xu, Yao Wang, Xiao Zheng
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084105 (2024)
https://doi.org/10.1063/5.0220357
Published: August 2024
View article titled, Quantum neural network approach to Markovian dissipative dynamics of many-body open quantum systems
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Journal Articles

Quantum gate control of polar molecules with machine learning

Zuo-Yuan Zhang, Jie-Ru Hu, Yu-Yan Fang, Jin-Fang Li, Jin-Ming Liu, Xinning Huang, Zhaoxi Sun
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 034102 (2024)
https://doi.org/10.1063/5.0216013
Published: July 2024
View article titled, Quantum gate control of polar molecules with machine learning
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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

Room-temperature strong coupling between CdSe nanoplatelets and a metal–DBR Fabry–Pérot cavity

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Ovishek Morshed, Mitesh Amin, Nicole M. B. Cogan, Eric R. Koessler, Robert Collison, Trevor M. Tumiel, William Girten, Farwa Awan, Lele Mathis, Pengfei Huo, A. Nickolas Vamivakas, Teri W. Odom, Todd D. Krauss
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014710 (2024)
https://doi.org/10.1063/5.0210700
Published: July 2024
View article titled, Room-temperature strong coupling between CdSe nanoplatelets and a metal–DBR Fabry–Pérot cavity
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Journal Articles

Fast-forwarding molecular ground state preparation with optimal control on analog quantum simulators

Davide Castaldo, Marta Rosa, Stefano Corni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014105 (2024)
https://doi.org/10.1063/5.0204618
Published: July 2024
View article titled, Fast-forwarding molecular ground state preparation with optimal control on analog quantum simulators
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Journal Articles

Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods

Qiaohong Wang, Valay Agarawal, Matthew R. Hermes, Mario Motta, Julia E. Rice, Gavin O. Jones, Laura Gagliardi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014106 (2024)
https://doi.org/10.1063/5.0215697
Published: July 2024
View article titled, Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods
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Journal Articles

The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces

Karol Kowalski, Bo Peng, Nicholas P. Bauman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 224107 (2024)
https://doi.org/10.1063/5.0207534
Published: June 2024
View article titled, The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces
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