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Journal Articles

Variational functional in local density approximation for coulombic electrolyte correlations in the electric double layer

Open Access
Nils Bruch, Tobias Binninger, Jun Huang, Michael Eikerling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224703 (2025)
https://doi.org/10.1063/5.0250135
Published: June 2025
View article titled, Variational functional in local density approximation for coulombic electrolyte correlations in the electric double layer
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Journal Articles

Noncollinear generalization of nonlocal pure exchange–correlation functionals

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Tai Wang, Hao Li, Zhichen Pu, Yi Qin Gao, Yunlong Xiao
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 214104 (2025)
https://doi.org/10.1063/5.0260762
Published: June 2025
View article titled, Noncollinear generalization of nonlocal pure exchange–correlation functionals
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Journal Articles

Excited states of the uniform electron gas

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Pierre-François Loos
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 204105 (2025)
https://doi.org/10.1063/5.0263799
Published: May 2025
View article titled, Excited states of the uniform electron gas
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Journal Articles

Exact constraint of density functional approximations at the semiclassical limit

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Yunzhi Li, Chen Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174112 (2025)
https://doi.org/10.1063/5.0256369
Published: May 2025
View article titled, Exact constraint of density functional approximations at the semiclassical limit
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Journal Articles

Highly precise values for the energy ratios underlying the Lieb–Oxford bound and the convexity conjecture for the adiabatic connection

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Steffen Fauser, Egor Trushin, Andreas Görling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 164108 (2025)
https://doi.org/10.1063/5.0263582
Published: April 2025
View article titled, Highly precise values for the energy ratios underlying the Lieb–Oxford bound and the convexity conjecture for the adiabatic connection
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Journal Articles

Diagrammatic multiplet-sum method (MSM) density-functional theory (DFT): Completion of the two-orbital two-electron model (TOTEM) with an application to the avoided crossing in lithium hydride (LiH)

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Mark E. Casida, Abraham Ponra, Carolyne Bakasa, Anne Justine Etindele
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144317 (2025)
https://doi.org/10.1063/5.0255120
Published: April 2025
View article titled, Diagrammatic multiplet-sum method (MSM) density-functional theory (DFT): Completion of the two-orbital two-electron model (TOTEM) with an application to the avoided crossing in lithium hydride (LiH)
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Journal Articles

Copula methods for modeling pair densities in density functional theory

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Geneviève Dusson, Claudia Klüppelberg, Gero Friesecke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144109 (2025)
https://doi.org/10.1063/5.0261810
Published: April 2025
View article titled, Copula methods for modeling pair densities in density functional theory
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Journal Articles

Excited-state-specific Kohn–Sham formalism for the asymmetric Hubbard dimer

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Pierre-François Loos, Sara Giarrusso
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144104 (2025)
https://doi.org/10.1063/5.0255324
Published: April 2025
View article titled, Excited-state-specific Kohn–Sham formalism for the asymmetric Hubbard dimer
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Journal Articles

Accurate electron densities from quantum Monte Carlo calculations using real-space grids

Open Access
Alexander Kaiser, Stephan Kümmel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 134108 (2025)
https://doi.org/10.1063/5.0250838
Published: April 2025
View article titled, Accurate electron densities from quantum Monte Carlo calculations using real-space grids
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Journal Articles

How the choice of exchange–correlation functional affects DFT-based simulations of the hydrated electron

Free
William R. Borrelli, Xiaoyan Liu, Benjamin J. Schwartz
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 110901 (2025)
https://doi.org/10.1063/5.0253369
Published: March 2025
View article titled, How the choice of exchange–correlation functional affects DFT-based simulations of the hydrated electron
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Journal Articles

RADE: A reduced approach to density-functional expansion

Open Access
Yaoquan Tu, Aatto Laaksonen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 054101 (2025)
https://doi.org/10.1063/5.0241930
Published: February 2025
View article titled, RADE: A reduced approach to density-functional expansion
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Journal Articles

Multiconfigurational short-range on-top pair-density functional theory

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Frederik Kamper Jørgensen, Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen, Erik Donovan Hedegård
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034104 (2025)
https://doi.org/10.1063/5.0234346
Published: January 2025
View article titled, Multiconfigurational short-range on-top pair-density functional theory
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Journal Articles

Accurate DFT simulation of complex functional materials: Synergistic enhancements achieved by SCAN meta-GGA

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Da Ke, Jianwei Sun, Yubo Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 014107 (2025)
https://doi.org/10.1063/5.0240018
Published: January 2025
View article titled, Accurate DFT simulation of complex functional materials: Synergistic enhancements achieved by SCAN meta-GGA
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Journal Articles

Advancing DFT predictions in Cu-chalcogenides with full-yet-shallow 3d-orbitals: Meta-GGA plus Hubbard-like U correction

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Yubo Zhang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 174109 (2024)
https://doi.org/10.1063/5.0232711
Published: November 2024
View article titled, Advancing DFT predictions in Cu-chalcogenides with full-yet-shallow 3d-orbitals: Meta-GGA plus Hubbard-like U correction
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Journal Articles

Bridging electronic and classical density-functional theory using universal machine-learned functional approximations

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Michelle M. Kelley, Joshua Quinton, Kamron Fazel, Nima Karimitari, Christopher Sutton, Ravishankar Sundararaman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 144101 (2024)
https://doi.org/10.1063/5.0223792
Published: October 2024
View article titled, Bridging electronic and classical density-functional theory using universal machine-learned functional approximations
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Journal Articles

Comparison of optimized effective potential with inverse Kohn–Sham method for Hartree–Fock exchange energy

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Hideaki Takahashi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 104108 (2024)
https://doi.org/10.1063/5.0221906
Published: September 2024
View article titled, Comparison of optimized effective potential with inverse Kohn–Sham method for Hartree–Fock exchange energy
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Journal Articles

Deeper-band electron contributions to stopping power of silicon for low-energy ions

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F. Matias, P. L. Grande, N. E. Koval, J. M. B. Shorto, T. F. Silva, N. R. Arista
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 064310 (2024)
https://doi.org/10.1063/5.0218226
Published: August 2024
View article titled, Deeper-band electron contributions to stopping power of silicon for low-energy ions
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Journal Articles

Hyperfine interactions for small systems including transition-metal elements using self-interaction corrected density-functional theory

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Anri Karanovich, Koblar Alan Jackson, Kyungwha Park
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 014102 (2024)
https://doi.org/10.1063/5.0209226
Published: July 2024
View article titled, Hyperfine interactions for small systems including transition-metal elements using self-interaction corrected density-functional theory
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Journal Articles

Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis

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Aaditya Manjanath, Ryoji Sahara, Kaoru Ohno, Yoshiyuki Kawazoe
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 184102 (2024)
https://doi.org/10.1063/5.0202590
Published: May 2024
View article titled, Non-adiabatic excited-state time-dependent GW molecular dynamics (TDGW) satisfying extended Koopmans’ theorem: An accurate description of methane photolysis
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Includes: Supplementary data
Journal Articles

Symmetry breaking and self-interaction correction in the chromium atom and dimer

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Rohan Maniar, Kushantha P. K. Withanage, Chandra Shahi, Aaron D. Kaplan, John P. Perdew, Mark R. Pederson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 144301 (2024)
https://doi.org/10.1063/5.0180863
Published: April 2024
View article titled, Symmetry breaking and self-interaction correction in the chromium atom and dimer
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