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Journal Articles

Accurate and efficient calculations of Hellmann–Feynman forces for quantum computation

Juntao Lai, Yi Fan, Qiang Fu, Zhenyu Li, Jinlong Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114113 (2023)
https://doi.org/10.1063/5.0167444
Published: September 2023
View article titled, Accurate and efficient calculations of Hellmann–Feynman forces for quantum computation
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Journal Articles

Development of zero-noise extrapolated projective quantum algorithm for accurate evaluation of molecular energetics in noisy quantum devices

Sonaldeep Halder, Chinmay Shrikhande, Rahul Maitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 114115 (2023)
https://doi.org/10.1063/5.0166433
Published: September 2023
View article titled, Development of zero-noise extrapolated projective quantum algorithm for accurate evaluation of molecular energetics in noisy quantum devices
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Includes: Supplementary data
Journal Articles

Measurement principles for quantum spectroscopy of molecular materials with entangled photons

Luca Moretti, Esteban Rojas-Gatjens, Lorenzo Uboldi, David Otto Tiede, Evan J. Kumar, Chiara Trovatello, Fabrizio Preda, Antonio Perri, Cristian Manzoni, Giulio Cerullo, Ajay Ram Srimath Kandada
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084201 (2023)
https://doi.org/10.1063/5.0156598
Published: August 2023
View article titled, Measurement principles for quantum spectroscopy of molecular materials with entangled photons
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Includes: Supplementary data
Journal Articles

Chiral-induced spin selectivity in photo-induced electron transfer: Investigating charge and spin dynamics in a master equation framework

Emilio Macaluso, Alessandro Chiesa, Paolo Santini, Robert Bittl, Stefano Carretta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 084301 (2023)
https://doi.org/10.1063/5.0160149
Published: August 2023
View article titled, Chiral-induced spin selectivity in photo-induced electron transfer: Investigating charge and spin dynamics in a master equation framework
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Journal Articles

Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr2 model system

Maximilian Amsler, Peter Deglmann, Matthias Degroote, Michael P. Kaicher, Matthew Kiser, Michael Kühn, Chandan Kumar, Andreas Maier, Georgy Samsonidze, Anna Schroeder, Michael Streif, Davide Vodola, Christopher Wever, QUTAC Material Science Working Group
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044119 (2023)
https://doi.org/10.1063/5.0146934
Published: July 2023
View article titled, Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr<sub>2</sub> model system
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Journal Articles

Benchmarking of different optimizers in the variational quantum algorithms for applications in quantum chemistry

Harshdeep Singh, Sonjoy Majumder, Sabyashachi Mishra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044117 (2023)
https://doi.org/10.1063/5.0161057
Published: July 2023
View article titled, Benchmarking of different optimizers in the variational quantum algorithms for applications in quantum chemistry
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Journal Articles

Voltage fluctuations and probe frequency jitter in electric force microscopy of a conductor

Roger F. Loring
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044703 (2023)
https://doi.org/10.1063/5.0160556
Published: July 2023
View article titled, Voltage fluctuations and probe frequency jitter in electric force microscopy of a conductor
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Journal Articles

Kernel based quantum machine learning at record rate: Many-body distribution functionals as compact representations

Danish Khan, Stefan Heinen, O. Anatole von Lilienfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034106 (2023)
https://doi.org/10.1063/5.0152215
Published: July 2023
View article titled, Kernel based quantum machine learning at record rate: Many-body distribution functionals as compact representations
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Includes: Supplementary data
Journal Articles

Counterdiabatic driving for long-lived singlet state preparation

Abhinav Suresh, Vishal Varma, Priya Batra, T. S. Mahesh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 024202 (2023)
https://doi.org/10.1063/5.0159448
Published: July 2023
View article titled, Counterdiabatic driving for long-lived singlet state preparation
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Journal Articles

Development of a compact Ansatz via operator commutativity screening: Digital quantum simulation of molecular systems

Dibyendu Mondal, Dipanjali Halder, Sonaldeep Halder, Rahul Maitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 014105 (2023)
https://doi.org/10.1063/5.0153182
Published: July 2023
View article titled, Development of a compact <em>Ansatz</em> via operator commutativity screening: Digital quantum simulation of molecular systems
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Journal Articles

Machine learning aided dimensionality reduction toward a resource efficient projective quantum eigensolver: Formal development and pilot applications

Sonaldeep Halder, Chayan Patra, Dibyendu Mondal, Rahul Maitra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 244101 (2023)
https://doi.org/10.1063/5.0155009
Published: June 2023
View article titled, Machine learning aided dimensionality reduction toward a resource efficient projective quantum eigensolver: Formal development and pilot applications
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Includes: Supplementary data
Journal Articles

Non-perturbative many-body treatment of molecular magnets

Brandon Eskridge, Henry Krakauer, Shiwei Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 234110 (2023)
https://doi.org/10.1063/5.0150706
Published: June 2023
View article titled, Non-perturbative many-body treatment of molecular magnets
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Includes: Supplementary data
Journal Articles

A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born–Oppenheimer formulation of molecular quantum systems

Arseny Kovyrshin, Mårten Skogh, Anders Broo, Stefano Mensa, Emre Sahin, Jason Crain, Ivano Tavernelli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214119 (2023)
https://doi.org/10.1063/5.0150291
Published: June 2023
View article titled, A quantum computing implementation of nuclearelectronic orbital (NEO) theory: Toward an exact pre-Born–Oppenheimer formulation of molecular quantum systems
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Journal Articles

Chemically aware unitary coupled cluster with ab initio calculations on an ion trap quantum computer: A refrigerant chemicals’ application

I. T. Khan, M. Tudorovskaya, J. J. M. Kirsopp, D. Muñoz Ramo, P. Warrier, D. K. Papanastasiou, R. Singh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214114 (2023)
https://doi.org/10.1063/5.0144680
Published: June 2023
View article titled, Chemically aware unitary coupled cluster with <em>ab initio</em> calculations on an ion trap quantum computer: A refrigerant chemicals’ application
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Journal Articles

Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules

Tobias Serwatka, Pierre-Nicholas Roy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214103 (2023)
https://doi.org/10.1063/5.0154201
Published: June 2023
View article titled, Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules
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Journal Articles

Pulse sequences for manipulating the spin states of molecular radical-pair-based electron spin qubit systems for quantum information applications

Gediminas J. Pazera, Matthew D. Krzyaniak, Michael R. Wasielewski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204118 (2023)
https://doi.org/10.1063/5.0145278
Published: May 2023
View article titled, Pulse sequences for manipulating the spin states of molecular radical-pair-based electron spin qubit systems for quantum information applications
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Journal Articles

Spin selective charge recombination in chiral donor–bridge–acceptor triads

Thomas P. Fay, David T. Limmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 194101 (2023)
https://doi.org/10.1063/5.0150269
Published: May 2023
View article titled, Spin selective charge recombination in chiral donor–bridge–acceptor triads
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Journal Articles

Generation of entangled-photons by a quantum dot cascade source in polarized cavities: Using cavity resonances to boost signals and preserve the entanglements

K. Nasiri Avanaki, George C. Schatz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 144106 (2023)
https://doi.org/10.1063/5.0144364
Published: April 2023
View article titled, Generation of entangled-photons by a quantum dot cascade source in polarized cavities: Using cavity resonances to boost signals and preserve the entanglements
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Journal Articles

Efficient quantum analytic nuclear gradients with double factorization

Edward G. Hohenstein, Oumarou Oumarou, Rachael Al-Saadon, Gian-Luca R. Anselmetti, Maximilian Scheurer, Christian Gogolin, Robert M. Parrish
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 114119 (2023)
https://doi.org/10.1063/5.0137167
Published: March 2023
View article titled, Efficient quantum analytic nuclear gradients with double factorization
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Includes: Supplementary data
Journal Articles

A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics

Andrés Montoya-Castillo, Thomas E. Markland
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 094112 (2023)
https://doi.org/10.1063/5.0138664
Published: March 2023