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Journal Articles

Spin-polarized alkali-metal trimers revisited

Open Access
J. Klimeš, P. Soldán
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 211101 (2025)
https://doi.org/10.1063/5.0268633
Published: June 2025
View articletitled, Spin-polarized alkali-metal trimers revisited
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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 articletitled, Excited states of the uniform electron gas
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Journal Articles

Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods

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Seyedehdelaram Jahani, Somayeh Ahmadkhani, Katharina Boguslawski, Paweł Tecmer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184110 (2025)
https://doi.org/10.1063/5.0262453
Published: May 2025
View articletitled, Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
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Journal Articles

Assessment of RPA and σ-functional methods for the calculation of dipole moments and static polarizabilities and hyperpolarizabilities

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Raviraj Mandalia, Steffen Fauser, Egor Trushin, Andreas Görling
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184106 (2025)
https://doi.org/10.1063/5.0267912
Published: May 2025
View articletitled, Assessment of RPA and σ-functional methods for the calculation of dipole moments and static polarizabilities and hyperpolarizabilities
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Journal Articles

Activation of d orbitals under pressure and stability of alkali metal iodides

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Yanlei Geng, Jianfu Li, Zhaobin Zhang, Yang Lv, Yong Liu, Jianan Yuan, Jiani Lin, Xiaoli Wang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174707 (2025)
https://doi.org/10.1063/5.0256178
Published: May 2025
View articletitled, Activation of d orbitals under pressure and stability of alkali metal iodides
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Journal Articles

Ensemble density functional theory with spherically symmetric densities

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Á. Nagy
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 174109 (2025)
https://doi.org/10.1063/5.0255837
Published: May 2025
View articletitled, Ensemble density functional theory with spherically symmetric densities
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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 articletitled, 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

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference

Open Access
Yang Guo, Kantharuban Sivalingam, Vijay Gopal Chilkuri, Frank Neese
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144110 (2025)
https://doi.org/10.1063/5.0262473
Published: April 2025
View articletitled, Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). III. Large active space calculations with selected configuration interaction reference
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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 articletitled, 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

The electron localization function and the chemical interpretation of Fermi orbital descriptors in Fermi–Löwdin self-interaction correction calculations

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Duyen B. Nguyen, Carlos Cárdenas, Jerónimo Lira, John P. Perdew, Koblar A. Jackson, Juan E. Peralta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144105 (2025)
https://doi.org/10.1063/5.0263003
Published: April 2025
View articletitled, The electron localization function and the chemical interpretation of Fermi orbital descriptors in Fermi–Löwdin self-interaction correction calculations
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Journal Articles

Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory

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Andy Jiang, Henry F. Schaefer, III, Justin M. Turney
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144102 (2025)
https://doi.org/10.1063/5.0257672
Published: April 2025
View articletitled, Linear-scaling quadruple excitations in local pair natural orbital coupled-cluster theory
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Journal Articles

Systematic characterization of the homogeneous and heterogeneous hydrogen halide dimers

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Yuan Xue, Gregory S. Tschumper
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144305 (2025)
https://doi.org/10.1063/5.0267887
Published: April 2025
View articletitled, Systematic characterization of the homogeneous and heterogeneous hydrogen halide dimers
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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 articletitled, Accurate electron densities from quantum Monte Carlo calculations using real-space grids
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Journal Articles

Electron correlation in benzene: A QMC study of neutral and charged states

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Edson Rodrigues de Oliveira, Renato Pessoa, Ladir Cândido
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124307 (2025)
https://doi.org/10.1063/5.0244421
Published: March 2025
View articletitled, Electron correlation in benzene: A QMC study of neutral and charged states
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Journal Articles

How many distinct and reliable multireference diagnostics are there?

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Xiang Xu, Luis Soriano-Agueda, Xabier López, Eloy Ramos-Cordoba, Eduard Matito
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 124102 (2025)
https://doi.org/10.1063/5.0250636
Published: March 2025
View articletitled, How many distinct and reliable multireference diagnostics are there?
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Journal Articles

Local hybrid alternatives to the orbital density approximation reduce the orbital dependence of self-interaction corrected DFT and the overbinding of DFT-corrected correlated wavefunctions

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Benjamin G. Janesko
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114113 (2025)
https://doi.org/10.1063/5.0251759
Published: March 2025
View articletitled, Local hybrid alternatives to the orbital density approximation reduce the orbital dependence of self-interaction corrected DFT and the overbinding of DFT-corrected correlated wavefunctions
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Journal Articles

Revealing correlation mechanisms through nonorthogonal multiconfiguration self-consistent field calculations

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Zihui Song, Jonathan S. Bersson, Lee M. Thompson
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104107 (2025)
https://doi.org/10.1063/5.0253224
Published: March 2025
View articletitled, Revealing correlation mechanisms through nonorthogonal multiconfiguration self-consistent field calculations
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Journal Articles

Revisiting the manganese dimer on the base of first-principles theory

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Sinhué López-Moreno, Esther Elena Hernández-Vázquez, Ana Paulina Ponce-Tadeo, José Luis Ricardo-Chávez, José Luis Morán-López
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 104304 (2025)
https://doi.org/10.1063/5.0234648
Published: March 2025
View articletitled, Revisiting the manganese dimer on the base of first-principles theory
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Journal Articles

Large-scale sparse wave function circuit simulator for applications with the variational quantum eigensolver

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J. Wayne Mullinax, Norm M. Tubman
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074114 (2025)
https://doi.org/10.1063/5.0251601
Published: February 2025
View articletitled, Large-scale sparse wave function circuit simulator for applications with the variational quantum eigensolver
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Journal Articles

Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation

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Prasanta Bandyopadhyay, Bienfait K. Isamura, Paul L. A. Popelier
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 074102 (2025)
https://doi.org/10.1063/5.0252228
Published: February 2025
View articletitled, Accurate prediction of electron correlation energies of topological atoms by delta learning from the Müller approximation
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