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Journal Articles

Richardson–Gaudin states of non-zero seniority: Matrix elements

Paul A. Johnson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134106 (2025)
https://doi.org/10.1063/5.0257950
Published: April 2025
View articletitled, Richardson–Gaudin states of non-zero seniority: Matrix elements
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Journal Articles

SHARC-VQE: Simplified Hamiltonian approach with refinement and correction enabled variational quantum eigensolver for molecular simulation

Harshdeep Singh, Sonjoy Majumder, Sabyashachi Mishra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114117 (2025)
https://doi.org/10.1063/5.0249447
Published: March 2025
View articletitled, SHARC-VQE: Simplified Hamiltonian approach with refinement and correction enabled variational quantum eigensolver for molecular simulation
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Journal Articles

Exploring low barrier quantum tunneling and structural planarity in 3-methylstyrene conformers: Insights from microwave spectroscopy

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Thusitha S. Jayasekara, Cadence Miller, Dinesh Marasinghe, Michael J. Carrillo, Mitchell Swann, Michael J. Tubergen, Isabelle Kleiner, Ranil M. Gurusinghe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 044303 (2025)
https://doi.org/10.1063/5.0238251
Published: January 2025
View articletitled, Exploring low barrier quantum tunneling and structural planarity in 3-methylstyrene conformers: Insights from microwave spectroscopy
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Journal Articles

Systematic ab initio calculation of spectroscopic constants for A-reduced rotational effective Hamiltonians of asymmetric top molecules using normal ordering of cylindrical angular momentum operators

Sergey V. Krasnoshchekov, Ilya M. Efremov, Igor V. Polyakov, Dmitry V. Millionshchikov
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 234105 (2024)
https://doi.org/10.1063/5.0239949
Published: December 2024
View articletitled, Systematic ab initio calculation of spectroscopic constants for A-reduced rotational effective Hamiltonians of asymmetric top molecules using normal ordering of cylindrical angular momentum operators
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Journal Articles

Acceleration of rovibrational spectrum calculations through sparsity techniques

Subhasish Das, Guntram Rauhut
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 204101 (2024)
https://doi.org/10.1063/5.0240689
Published: November 2024
View articletitled, Acceleration of rovibrational spectrum calculations through sparsity techniques
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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 articletitled, Variational quantum imaginary time evolution for matrix product state Ansatz with tests on transcorrelated Hamiltonians
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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 articletitled, Fast-forwarding molecular ground state preparation with optimal control on analog quantum simulators
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Journal Articles

VSCF/VCI theory based on the Podolsky Hamiltonian

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Moritz Schneider, Guntram Rauhut
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 214118 (2024)
https://doi.org/10.1063/5.0213401
Published: June 2024
View articletitled, VSCF/VCI theory based on the Podolsky Hamiltonian
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Journal Articles

Coherent x-ray spontaneous emission spectroscopy of conical intersections

Deependra Jadoun, Markus Kowalewski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 094102 (2024)
https://doi.org/10.1063/5.0180976
Published: March 2024
View articletitled, Coherent x-ray spontaneous emission spectroscopy of conical intersections
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Includes: Supplementary data
Journal Articles

Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model

Nicole Weike, Alexandra Viel, Wolfgang Eisfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244119 (2023)
https://doi.org/10.1063/5.0186787
Published: December 2023
View articletitled, Hydrogen-iodine scattering. I. Development of an accurate spin–orbit coupled diabatic potential energy model
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Journal Articles

A general expression for vibrational Hamiltonians expressed in oblique coordinates

Mark A. Boyer, Edwin L. Sibert, III
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234108 (2023)
https://doi.org/10.1063/5.0181135
Published: December 2023
View articletitled, A general expression for vibrational Hamiltonians expressed in oblique coordinates
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Includes: Supplementary data
Journal Articles

Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: Full and hybrid TDMVCC[2]

Andreas Buchgraitz Jensen, Mads Greisen Højlund, Alberto Zoccante, Niels Kristian Madsen, Ove Christiansen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 204106 (2023)
https://doi.org/10.1063/5.0175506
Published: November 2023
View articletitled, Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: Full and hybrid TDMVCC[2]
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Includes: Supplementary data
Journal Articles

A parallel, distributed memory implementation of the adaptive sampling configuration interaction method

David B. Williams-Young, Norm M. Tubman, Carlos Mejuto-Zaera, Wibe A. de Jong
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 214109 (2023)
https://doi.org/10.1063/5.0148650
Published: June 2023
View articletitled, A parallel, distributed memory implementation of the adaptive sampling configuration interaction method
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Journal Articles

Representation and conservation of angular momentum in the Born–Oppenheimer theory of polyatomic molecules

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Robert Littlejohn, Jonathan Rawlinson, Joseph Subotnik
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 104302 (2023)
https://doi.org/10.1063/5.0143809
Published: March 2023
View articletitled, Representation and conservation of angular momentum in the Born–Oppenheimer theory of polyatomic molecules
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Journal Articles

Laser-based spectroscopy of FeD: Excitations to the g 6Φ electronic state

R. A. R. Harvey, D. W. Tokaryk, A. G. Adam
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 024305 (2023)
https://doi.org/10.1063/5.0129919
Published: January 2023
View articletitled, Laser-based spectroscopy of FeD: Excitations to the g 6Φ electronic state
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Includes: Supplementary data
Journal Articles

Extracting the excitonic Hamiltonian of a chlorophyll dimer from broadband two-dimensional electronic spectroscopy

Kristina Zakutauskaitė, Mindaugas Mačernis, Hoang H. Nguyen, Jennifer P. Ogilvie, Darius Abramavičius
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 015103 (2023)
https://doi.org/10.1063/5.0108166
Published: January 2023
View articletitled, Extracting the excitonic Hamiltonian of a chlorophyll dimer from broadband two-dimensional electronic spectroscopy
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Includes: Supplementary data
Journal Articles

Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations

Martin Tschöpe, Guntram Rauhut
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 234105 (2022)
https://doi.org/10.1063/5.0129828
Published: December 2022
View articletitled, Convergence of series expansions in rovibrational configuration interaction (RVCI) calculations
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Journal Articles

Absorption band structure of the photochromic dimethyldihydropyrene/metacyclophanediene couple. Insight from vibronic coupling theory

Rudraditya Sarkar, Marie-Catherine Heitz, Martial Boggio-Pasqua
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 224303 (2022)
https://doi.org/10.1063/5.0125114
Published: December 2022
View articletitled, Absorption band structure of the photochromic dimethyldihydropyrene/metacyclophanediene couple. Insight from vibronic coupling theory
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Includes: Supplementary data
Journal Articles

Expansion of multicenter Coulomb integrals in terms of two-center integrals

Goran Kovačević
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 184109 (2022)
https://doi.org/10.1063/5.0124647
Published: November 2022
View articletitled, Expansion of multicenter Coulomb integrals in terms of two-center integrals
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Journal Articles

Development of a fully coupled diabatic spin–orbit model for the photodissociation of phenyl iodide

Nicole Weike, Emma Chanut, Hannes Hoppe, Wolfgang Eisfeld
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 224109 (2022)
https://doi.org/10.1063/5.0088205
Published: June 2022
View articletitled, Development of a fully coupled diabatic spin–orbit model for the photodissociation of phenyl iodide
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Includes: Supplementary data