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Journal Articles

Inter-particle Coulombic decay of highly excited resonance states: A study on competing relaxation mechanisms

Open Access
Sara Marando, Annika Bande
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024124 (2025)
https://doi.org/10.1063/5.0268255
Published: July 2025
View article titled, Inter-particle Coulombic decay of highly excited resonance states: A study on competing relaxation mechanisms
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Journal Articles

Modeling the Kohn–Sham potential for molecular dissociation with orbital-independent functionals: A proof of principle

Open Access
Sara Giarrusso, Federica Agostini
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 091103 (2025)
https://doi.org/10.1063/5.0243705
Published: March 2025
View article titled, Modeling the Kohn–Sham potential for molecular dissociation with orbital-independent functionals: A proof of principle
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Journal Articles

The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces

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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

Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas

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Lucian A. Constantin, Subrata Jana, Szymon Śmiga, Fabio Della Sala
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 244111 (2023)
https://doi.org/10.1063/5.0178800
Published: December 2023
View article titled, Adiabatic connection interaction strength interpolation method made accurate for the uniform electron gas
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Journal Articles

Large-Z atoms in the strong-interaction limit of DFT: Implications for gradient expansions and for the Lieb–Oxford bound

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Kimberly J. Daas, Derk P. Kooi, Tarik Benyahia, Michael Seidl, Paola Gori-Giorgi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234114 (2023)
https://doi.org/10.1063/5.0174592
Published: December 2023
View article titled, Large-Z atoms in the strong-interaction limit of DFT: Implications for gradient expansions and for the Lieb–Oxford bound
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Journal Articles

The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory

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Ryan Pederson, Kieron Burke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 214113 (2023)
https://doi.org/10.1063/5.0172058
Published: December 2023
View article titled, The difference between molecules and materials: Reassessing the role of exact conditions in density functional theory
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Includes: Supplementary data
Journal Articles

Multi-site reaction dynamics through multi-fragment density matrix embedding

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Chenghan Li, Junjie Yang, Xing Zhang, Garnet Kin-Lic Chan
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 134105 (2023)
https://doi.org/10.1063/5.0142961
Published: April 2023
View article titled, Multi-site reaction dynamics through multi-fragment density matrix embedding
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Includes: Supplementary data
Journal Articles

A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems

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Dariia Yehorova, Joshua S. Kretchmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 131102 (2023)
https://doi.org/10.1063/5.0146973
Published: April 2023
View article titled, A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems
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Includes: Supplementary data
Journal Articles

Sub-system self-consistency in coupled cluster theory

Open Access
Karol Kowalski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 054101 (2023)
https://doi.org/10.1063/5.0125696
Published: February 2023
View article titled, Sub-system self-consistency in coupled cluster theory
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Journal Articles

Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods

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Chad E. Hoyer, Lixin Lu, Hang Hu, Kirill D. Shumilov, Shichao Sun, Stefan Knecht, Xiaosong Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 158, 044101 (2023)
https://doi.org/10.1063/5.0133741
Published: January 2023
View article titled, Correlated Dirac–Coulomb–Breit multiconfigurational self-consistent-field methods
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Includes: Supplementary data
Journal Articles

Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations

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Xiang Yuan, Lucas Visscher, André Severo Pereira Gomes
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 224108 (2022)
https://doi.org/10.1063/5.0087243
Published: June 2022
View article titled, Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
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Includes: Supplementary data
Journal Articles

The relevance of electronic perturbations in the warm dense electron gas

Open Access
Zhandos Moldabekov, Tobias Dornheim, Maximilian Böhme, Jan Vorberger, Attila Cangi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 124116 (2021)
https://doi.org/10.1063/5.0062325
Published: September 2021
View article titled, The relevance of electronic perturbations in the warm dense electron gas
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Journal Articles

Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices

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Pavel Pokhilko, Dominika Zgid
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 024101 (2021)
https://doi.org/10.1063/5.0055191
Published: July 2021
View article titled, Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices
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Includes: Supplementary data
Journal Articles

Real-time dynamics of strongly correlated fermions using auxiliary field quantum Monte Carlo

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Matthew S. Church, Brenda M. Rubenstein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 184103 (2021)
https://doi.org/10.1063/5.0049116
Published: May 2021
View article titled, Real-time dynamics of strongly correlated fermions using auxiliary field quantum Monte Carlo
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Includes: Supplementary data
Journal Articles

DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings

Open Access
Georgi L. Stoychev, Alexander A. Auer, Jürgen Gauss, Frank Neese
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 164110 (2021)
https://doi.org/10.1063/5.0047125
Published: April 2021
View article titled, DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings
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Includes: Supplementary data
Journal Articles

A critical analysis of least-squares tensor hypercontraction applied to MP3

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Devin A. Matthews
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 134102 (2021)
https://doi.org/10.1063/5.0038764
Published: April 2021
View article titled, A critical analysis of least-squares tensor hypercontraction applied to MP3
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Includes: Supplementary data
Journal Articles

Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions

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Artur Nowak, Örs Legeza, Katharina Boguslawski
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 084111 (2021)
https://doi.org/10.1063/5.0038205
Published: February 2021
View article titled, Orbital entanglement and correlation from pCCD-tailored coupled cluster wave functions
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Includes: Supplementary data
Journal Articles

Measuring correlated electron motion in atoms with the momentum-balance density

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Lucy G. Todd, Joshua W. Hollett
Journal: The Journal of Chemical Physics
J. Chem. Phys. 154, 074110 (2021)
https://doi.org/10.1063/5.0039387
Published: February 2021
View article titled, Measuring correlated electron motion in atoms with the momentum-balance density
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Includes: Supplementary data
Journal Articles

Tailored coupled cluster theory in varying correlation regimes

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Maximilian Mörchen, Leon Freitag, Markus Reiher
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 244113 (2020)
https://doi.org/10.1063/5.0032661
Published: December 2020
View article titled, Tailored coupled cluster theory in varying correlation regimes
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Includes: Supplementary data
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 article titled, Index of multi-determinantal and multi-reference character in coupled-cluster theory
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Includes: Supplementary data