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Journal Articles
Noncollinear generalization of nonlocal pure exchange–correlation functionals
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 214104 (2025)
Published: June 2025
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Excited states of the uniform electron gas
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 204105 (2025)
Published: May 2025
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Exact constraint of density functional approximations at the semiclassical limit
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 174112 (2025)
Published: May 2025
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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:
The Journal of Chemical Physics
J. Chem. Phys. 162, 164108 (2025)
Published: April 2025
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 144317 (2025)
Published: April 2025
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Copula methods for modeling pair densities in density functional theory
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The Journal of Chemical Physics
J. Chem. Phys. 162, 144109 (2025)
Published: April 2025
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Excited-state-specific Kohn–Sham formalism for the asymmetric Hubbard dimer
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 144104 (2025)
Published: April 2025
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Accurate electron densities from quantum Monte Carlo calculations using real-space grids
Open Access
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 134108 (2025)
Published: April 2025
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Journal Articles
Journal Articles
Multiconfigurational short-range on-top pair-density functional theory
Available to PurchaseFrederik Kamper Jørgensen, Erik Rosendahl Kjellgren, Hans Jørgen Aagaard Jensen, Erik Donovan Hedegård
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 034104 (2025)
Published: January 2025
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Accurate DFT simulation of complex functional materials: Synergistic enhancements achieved by SCAN meta-GGA
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 162, 014107 (2025)
Published: January 2025
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 174109 (2024)
Published: November 2024
Journal Articles
Bridging electronic and classical density-functional theory using universal machine-learned functional approximations
Available to PurchaseMichelle M. Kelley, Joshua Quinton, Kamron Fazel, Nima Karimitari, Christopher Sutton, Ravishankar Sundararaman
Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 144101 (2024)
Published: October 2024
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Comparison of optimized effective potential with inverse Kohn–Sham method for Hartree–Fock exchange energy
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 104108 (2024)
Published: September 2024
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Deeper-band electron contributions to stopping power of silicon for low-energy ions
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The Journal of Chemical Physics
J. Chem. Phys. 161, 064310 (2024)
Published: August 2024
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Hyperfine interactions for small systems including transition-metal elements using self-interaction corrected density-functional theory
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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 161, 014102 (2024)
Published: July 2024
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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Journal:
The Journal of Chemical Physics
J. Chem. Phys. 160, 184102 (2024)
Published: May 2024
Includes: Supplementary data
Journal Articles
Symmetry breaking and self-interaction correction in the chromium atom and dimer
Available to PurchaseRohan 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)
Published: April 2024
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