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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

Quasi-degenerate extension of local N-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals

Manami Hayashi, Masaaki Saitow, Kazuma Uemura, Takeshi Yanai
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 194105 (2024)
https://doi.org/10.1063/5.0204419
Published: May 2024
View article titled, Quasi-degenerate extension of local <em>N</em>-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals
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Includes: Supplementary data
Journal Articles

Hartree–Fock–Bogoliubov theory for number-parity-violating fermionic Hamiltonians

Thomas M. Henderson, Shadan Ghassemi Tabrizi, Guo P. Chen, Gustavo E. Scuseria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 064103 (2024)
https://doi.org/10.1063/5.0188155
Published: February 2024
View article titled, Hartree–Fock–Bogoliubov theory for number-parity-violating fermionic Hamiltonians
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Journal Articles

Erratum: “Non-adiabatic mapping dynamics in the phase space of the SU(N) Lie group” [J. Chem. Phys. 157, 084105 (2022)]

Duncan Bossion, Wenxiang Ying, Sutirtha N. Chowdhury, Pengfei Huo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 029901 (2023)
https://doi.org/10.1063/5.0138797
Published: July 2023
View article titled, Erratum: “Non-adiabatic mapping dynamics in the phase space of the <em>SU</em>(<em>N</em>) Lie group” [J. Chem. Phys. 157, 084105 (2022)]
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Journal Articles

General exponential basis set parametrization: Application to time-dependent bivariational wave functions

Mads Greisen Højlund, Alberto Zoccante, Ove Christiansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 204104 (2023)
https://doi.org/10.1063/5.0152601
Published: May 2023
View article titled, General exponential basis set parametrization: Application to time-dependent bivariational wave functions
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Includes: Supplementary data
Journal Articles

Non-adiabatic ring polymer molecular dynamics in the phase space of the SU(N) Lie group

Duncan Bossion, Sutirtha N. Chowdhury, Pengfei Huo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044123 (2023)
https://doi.org/10.1063/5.0133970
Published: January 2023
View article titled, Non-adiabatic ring polymer molecular dynamics in the phase space of the <em>SU</em>(<em>N</em>) Lie group
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Journal Articles

Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities

Alexandre Faribault, Claude Dimo, Jean-David Moisset, Paul A. Johnson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 214104 (2022)
https://doi.org/10.1063/5.0123911
Published: December 2022
View article titled, Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities
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Journal Articles

Franck–Condon spectra of unbound and imaginary-frequency vibrations via correlation functions: A branch-cut free, numerically stable derivation

P. Bryan Changala, Nadav Genossar, Joshua H. Baraban
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 124102 (2022)
https://doi.org/10.1063/5.0112217
Published: September 2022
View article titled, Franck–Condon spectra of unbound and imaginary-frequency vibrations via correlation functions: A branch-cut free, numerically stable derivation
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Journal Articles

Non-adiabatic mapping dynamics in the phase space of the SU(N) Lie group

Duncan Bossion, Wenxiang Ying, Sutirtha N. Chowdhury, Pengfei Huo
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 084105 (2022)
https://doi.org/10.1063/5.0094893
Published: August 2022
View article titled, Non-adiabatic mapping dynamics in the phase space of the <em>SU</em>(<em>N</em>) Lie group
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Includes: Supplementary data
Journal Articles

Density matrices of seniority-zero geminal wavefunctions

Editor’s Pick
Jean-David Moisset, Charles-Émile Fecteau, Paul A. Johnson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 214110 (2022)
https://doi.org/10.1063/5.0088602
Published: June 2022
View article titled, Density matrices of seniority-zero geminal wavefunctions
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Journal Articles

Bimodal Floquet theory of phase-modulated heteronuclear decoupling experiments in solid-state NMR spectroscopy

Rajat Garg, Manoj Kumar Pandey, Ramesh Ramachandran
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 104102 (2021)
https://doi.org/10.1063/5.0061883
Published: September 2021
View article titled, Bimodal Floquet theory of phase-modulated heteronuclear decoupling experiments in solid-state NMR spectroscopy
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Includes: Supplementary data
Journal Articles

Centralizer theory for long-lived spin states

Christian Bengs
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 244107 (2021)
https://doi.org/10.1063/5.0050419
Published: June 2021
View article titled, Centralizer theory for long-lived spin states
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Journal Articles

Transition density matrices of Richardson–Gaudin states

Paul A. Johnson, Hubert Fortin, Samuel Cloutier, Charles-Émile Fecteau
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 124125 (2021)
https://doi.org/10.1063/5.0041051
Published: March 2021
View article titled, Transition density matrices of Richardson–Gaudin states
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Includes: Supplementary data
Journal Articles

Exploring non-linear correlators on AGP

Armin Khamoshi, Guo P. Chen, Thomas M. Henderson, Gustavo E. Scuseria
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 074113 (2021)
https://doi.org/10.1063/5.0039618
Published: February 2021
View article titled, Exploring non-linear correlators on AGP
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Journal Articles

Reduced density matrices of Richardson–Gaudin states in the Gaudin algebra basis

Charles-Émile Fecteau, Hubert Fortin, Samuel Cloutier, Paul A. Johnson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 164117 (2020)
https://doi.org/10.1063/5.0027393
Published: October 2020
View article titled, Reduced density matrices of Richardson–Gaudin states in the Gaudin algebra basis
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Journal Articles

Derivation of ρ -dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism

Dominika Viglaska, Michael Rey, Andrei V. Nikitin, Vladimir G. Tyuterev
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 084102 (2020)
https://doi.org/10.1063/5.0016365
Published: August 2020
View article titled, Derivation of ρ -dependent coordinate transformations for nonrigid molecules in the Hougen–Bunker–Johns formalism
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Journal Articles

Generalized spin mapping for quantum-classical dynamics

Johan E. Runeson, Jeremy O. Richardson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 084110 (2020)
https://doi.org/10.1063/1.5143412
Published: February 2020
View article titled, Generalized spin mapping for quantum-classical dynamics
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Includes: Supplementary data
Journal Articles

Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. I. Formalism

Lachlan T. Belcher, Gary S. Kedziora, David E. Weeks
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 234104 (2019)
https://doi.org/10.1063/1.5126800
Published: December 2019
View article titled, Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. I. Formalism
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Journal Articles

Exact and approximate symmetry projectors for the electronic structure problem on a quantum computer

Tzu-Ching Yen, Robert A. Lang, Artur F. Izmaylov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 164111 (2019)
https://doi.org/10.1063/1.5110682
Published: October 2019
View article titled, Exact and approximate symmetry projectors for the electronic structure problem on a quantum computer
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Journal Articles

Physical implications of s o (2, 1) symmetry in exact solutions for a self-repressing gene

Alexandre F. Ramos, John Reinitz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 041101 (2019)
https://doi.org/10.1063/1.5105361
Published: July 2019
View article titled, Physical implications of s o (2, 1) symmetry in exact solutions for a self-repressing gene
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