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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

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

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

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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Journal Articles

Projective quantum eigensolver via adiabatically decoupled subsystem evolution: A resource efficient approach to molecular energetics in noisy quantum computers

Chayan Patra, Sonaldeep Halder, Rahul Maitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214122 (2024)
https://doi.org/10.1063/5.0210854
Published: June 2024
View article titled, Projective quantum eigensolver via adiabatically decoupled subsystem evolution: A resource efficient approach to molecular energetics in noisy quantum computers
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Journal Articles

A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing

Editor’s Pick
Zachary W. Windom, Daniel Claudino, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214113 (2024)
https://doi.org/10.1063/5.0202567
Published: June 2024
View article titled, A new “gold standard”: Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing
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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

Exactly solvable Hamiltonian fragments obtained from a direct sum of Lie algebras

Smik Patel, Artur F. Izmaylov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194107 (2024)
https://doi.org/10.1063/5.0207195
Published: May 2024
View article titled, Exactly solvable Hamiltonian fragments obtained from a direct sum of Lie algebras
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Journal Articles

Hückel molecular orbital theory on a quantum computer: A scalable system-agnostic variational implementation with compact encoding

Harshdeep Singh, Sonjoy Majumder, Sabyashachi Mishra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194106 (2024)
https://doi.org/10.1063/5.0210597
Published: May 2024
View article titled, Hückel molecular orbital theory on a quantum computer: A scalable system-agnostic variational implementation with compact encoding
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Journal Articles

ExROPPP: Fast, accurate, and spin-pure calculation of the electronically excited states of organic hydrocarbon radicals

Editor’s Pick
James D. Green, Timothy J. H. Hele
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164110 (2024)
https://doi.org/10.1063/5.0191373
Published: April 2024
View article titled, ExROPPP: Fast, accurate, and spin-pure calculation of the electronically excited states of organic hydrocarbon radicals
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Includes: Supplementary data
Journal Articles

A novel non-adiabatic spin relaxation mechanism in molecular qubits

Philip Shushkov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 164105 (2024)
https://doi.org/10.1063/5.0198519
Published: April 2024
View article titled, A novel non-adiabatic spin relaxation mechanism in molecular qubits
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Journal Articles

Vibrational ADAPT-VQE: Critical points lead to problematic convergence

Marco Majland, Patrick Ettenhuber, Nikolaj Thomas Zinner, Ove Christiansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 154109 (2024)
https://doi.org/10.1063/5.0191074
Published: April 2024
View article titled, Vibrational ADAPT-VQE: Critical points lead to problematic convergence
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Includes: Supplementary data
Journal Articles

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework

Erik Rosendahl Kjellgren, Peter Reinholdt, Aaron Fitzpatrick, Walter N. Talarico, Phillip W. K. Jensen, Stephan P. A. Sauer, Sonia Coriani, Stefan Knecht, Jacob Kongsted
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 124114 (2024)
https://doi.org/10.1063/5.0190594
Published: March 2024
View article titled, The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
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