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Rodney J. Bartlett
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Journal Articles

EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides

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Young Choon Park, Ajith Perera, Hyunsik Kim, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194306 (2025)
https://doi.org/10.1063/5.0274777
Published: May 2025
View articletitled, EOM-CCSD calculation of metal K pre-edge spectra: 3d transition metal tetrachlorides
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Journal Articles

On the performance of QTP functionals applied to second-order response properties

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Rodrigo A. Mendes, Zachary W. Windom, Hyunsik Kim, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054105 (2025)
https://doi.org/10.1063/5.0246471
Published: February 2025
View articletitled, On the performance of QTP functionals applied to second-order response properties
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Journal Articles

An “ultimate” coupled cluster method based entirely on T2

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Zachary W. Windom, Ajith Perera, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 184106 (2024)
https://doi.org/10.1063/5.0228453
Published: November 2024
View articletitled, An “ultimate” coupled cluster method based entirely on T2
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Journal Articles

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

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

A comparison of QTP functionals against coupled-cluster methods for EAs of small organic molecules

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Abigail Pavlicek, Zachary W. Windom, Ajith Perera, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 014106 (2024)
https://doi.org/10.1063/5.0177136
Published: January 2024
View articletitled, A comparison of QTP functionals against coupled-cluster methods for EAs of small organic molecules
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Includes: Supplementary data
Journal Articles

Excited states with pair coupled cluster doubles tailored coupled cluster theory

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Moneesha Ravi, Ajith Perera, Young Choon Park, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 094101 (2023)
https://doi.org/10.1063/5.0161368
Published: September 2023
View articletitled, Excited states with pair coupled cluster doubles tailored coupled cluster theory
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Journal Articles

On the iterative diagonalization of matrices in quantum chemistry: Reconciling preconditioner design with Brillouin–Wigner perturbation theory

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Zachary W. Windom, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134107 (2023)
https://doi.org/10.1063/5.0139295
Published: April 2023
View articletitled, On the iterative diagonalization of matrices in quantum chemistry: Reconciling preconditioner design with Brillouin–Wigner perturbation theory
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Includes: Supplementary data
Journal Articles

Density functionals for core excitations

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Young Choon Park, Ajith Perera, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 157, 094107 (2022)
https://doi.org/10.1063/5.0111095
Published: September 2022
View articletitled, Density functionals for core excitations
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Journal Articles

Examining fundamental and excitation gaps at the thermodynamic limit: A combined (QTP) DFT and coupled cluster study on trans-polyacetylene and polyacene

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Zachary W. Windom, Ajith Perera, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 204308 (2022)
https://doi.org/10.1063/5.0086158
Published: May 2022
View articletitled, Examining fundamental and excitation gaps at the thermodynamic limit: A combined (QTP) DFT and coupled cluster study on trans-polyacetylene and polyacene
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Includes: Supplementary data
Journal Articles

The intermediate state approach for doubly excited dark states in EOM-coupled-cluster theory

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Moneesha Ravi, Young choon Park, Ajith Perera, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 201102 (2022)
https://doi.org/10.1063/5.0091715
Published: May 2022
View articletitled, The intermediate state approach for doubly excited dark states in EOM-coupled-cluster theory
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Includes: Supplementary data
Journal Articles

Benchmarking isotropic hyperfine coupling constants using (QTP) DFT functionals and coupled cluster theory

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Zachary W. Windom, Ajith Perera, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 094107 (2022)
https://doi.org/10.1063/5.0069928
Published: March 2022
View articletitled, Benchmarking isotropic hyperfine coupling constants using (QTP) DFT functionals and coupled cluster theory
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Includes: Supplementary data
Journal Articles

Equation of motion coupled-cluster study of core excitation spectra II: Beyond the dipole approximation

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Young Choon Park, Ajith Perera, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 094103 (2021)
https://doi.org/10.1063/5.0059276
Published: September 2021
View articletitled, Equation of motion coupled-cluster study of core excitation spectra II: Beyond the dipole approximation
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Journal Articles

The Devil’s Triangle of Kohn–Sham density functional theory and excited states

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Rodrigo A. Mendes, Roberto L. A. Haiduke, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 074106 (2021)
https://doi.org/10.1063/5.0035446
Published: February 2021
View articletitled, The Devil’s Triangle of Kohn–Sham density functional theory and excited states
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Includes: Supplementary data
Journal Articles

A route to improving RPA excitation energies through its connection to equation-of-motion coupled cluster theory

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Varun Rishi, Ajith Perera, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 234101 (2020)
https://doi.org/10.1063/5.0023862
Published: December 2020
View articletitled, A route to improving RPA excitation energies through its connection to equation-of-motion coupled cluster theory
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Journal Articles

Index of multi-determinantal and multi-reference character in coupled-cluster theory

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Rodney J. Bartlett, Young Choon Park, Nicholas P. Bauman, Ann Melnichuk, Duminda Ranasinghe, Moneesha Ravi, Ajith Perera
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 234103 (2020)
https://doi.org/10.1063/5.0029339
Published: December 2020
View articletitled, Index of multi-determinantal and multi-reference character in coupled-cluster theory
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Includes: Supplementary data
Journal Articles

Advanced concepts in electronic structure (ACES) software programs

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Ajith Perera, Rodney J. Bartlett, Beverly A. Sanders, Victor F. Lotrich, Jason N. Byrd
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 184105 (2020)
https://doi.org/10.1063/5.0002581
Published: May 2020
View articletitled, Advanced concepts in electronic structure (ACES) software programs
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Journal Articles

Equation of motion coupled-cluster for core excitation spectra: Two complementary approaches

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Young Choon Park, Ajith Perera, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 164117 (2019)
https://doi.org/10.1063/1.5117841
Published: October 2019
View articletitled, Equation of motion coupled-cluster for core excitation spectra: Two complementary approaches
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Includes: Supplementary data
Journal Articles

Adventures in DFT by a wavefunction theorist

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Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 160901 (2019)
https://doi.org/10.1063/1.5116338
Published: October 2019
View articletitled, Adventures in DFT by a wavefunction theorist
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Journal Articles

Similarity-transformed equation-of-motion coupled-cluster singles and doubles method with spin-orbit effects for excited states

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Denis Bokhan, Dmitrii N. Trubnikov, Ajith Perera, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 151, 134110 (2019)
https://doi.org/10.1063/1.5121373
Published: October 2019
View articletitled, Similarity-transformed equation-of-motion coupled-cluster singles and doubles method with spin-orbit effects for excited states
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Journal Articles

Vertical valence ionization potential benchmarks from equation-of-motion coupled cluster theory and QTP functionals

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Duminda S. Ranasinghe, Johannes T. Margraf, Ajith Perera, Rodney J. Bartlett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 150, 074108 (2019)
https://doi.org/10.1063/1.5084728
Published: February 2019
View articletitled, Vertical valence ionization potential benchmarks from equation-of-motion coupled cluster theory and QTP functionals
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Includes: Supplementary data