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Journal Articles

Quantum geometry and adiabaticity in molecules and in condensed matter

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Raffaele Resta
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234102 (2025)
https://doi.org/10.1063/5.0271355
Published: June 2025
View article titled, Quantum geometry and adiabaticity in molecules and in condensed matter
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Journal Articles

Testing exact-factorization-based density functional approximation on a continuous density model

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Zixuan Wang, Ye Li, Chen Li
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 234104 (2025)
https://doi.org/10.1063/5.0260749
Published: June 2025
View article titled, Testing exact-factorization-based density functional approximation on a continuous density model
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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

SHARC-VQE: Simplified Hamiltonian approach with refinement and correction enabled variational quantum eigensolver for molecular simulation

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Harshdeep Singh, Sonjoy Majumder, Sabyashachi Mishra
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114117 (2025)
https://doi.org/10.1063/5.0249447
Published: March 2025
View article titled, SHARC-VQE: Simplified Hamiltonian approach with refinement and correction enabled variational quantum eigensolver for molecular simulation
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Journal Articles

Spin migration in density functional theory: Energy, potential, and density perspectives

Editor’s PickOpen Access
Alon Hayman, Nevo Levy, Yuli Goshen, Malachi Fraenkel, Eli Kraisler, Tamar Stein
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114301 (2025)
https://doi.org/10.1063/5.0241200
Published: March 2025
View article titled, Spin migration in density functional theory: Energy, potential, and density perspectives
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Journal Articles

Self-consistent electron density with shell structure using neural network-based Pauli potential

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Aparna Gangwar, Satya S. Bulusu, Amit Kumar Das, Arup Banerjee
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034109 (2025)
https://doi.org/10.1063/5.0239416
Published: January 2025
View article titled, Self-consistent electron density with shell structure using neural network-based Pauli potential
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Journal Articles

ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals

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Valerii Chuiko, Addison D. S. Richards, Gabriela Sánchez-Díaz, Marco Martínez-González, Wesley Sanchez, Giovanni B. Da Rosa, Michelle Richer, Yilin Zhao, William Adams, Paul A. Johnson, Farnaz Heidar-Zadeh, Paul W. Ayers
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 132503 (2024)
https://doi.org/10.1063/5.0219015
Published: October 2024
View article titled, ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals
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Journal Articles

A prediction of high temperature magnetic coupling in transition metal phthalocyanines

Open Access
James Broadhurst, Giuseppe Mallia, Nicholas Harrison
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 114703 (2024)
https://doi.org/10.1063/5.0218997
Published: September 2024
View article titled, A prediction of high temperature magnetic coupling in transition metal phthalocyanines
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Journal Articles

Ab initio extended Hubbard model of short polyenes for efficient quantum computing

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Yuichiro Yoshida, Nayuta Takemori, Wataru Mizukami
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 084303 (2024)
https://doi.org/10.1063/5.0213525
Published: August 2024
View article titled, Ab initio extended Hubbard model of short polyenes for efficient quantum computing
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Journal Articles

Variational minimization scheme for the one-particle reduced density matrix functional theory in the ensemble N-representability domain

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Matthieu Vladaj, Quentin Marécat, Bruno Senjean, Matthieu Saubanère
Journal: The Journal of Chemical Physics
J. Chem. Phys. 161, 074105 (2024)
https://doi.org/10.1063/5.0219898
Published: August 2024
View article titled, Variational minimization scheme for the one-particle reduced density matrix functional theory in the ensemble N-representability domain
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Journal Articles

The direct role of nuclear motion in spin–orbit coupling in strongly correlated spin systems

Open Access
M. J. Willatt, A. Alavi
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 234103 (2024)
https://doi.org/10.1063/5.0209702
Published: June 2024
View article titled, The direct role of nuclear motion in spin–orbit coupling in strongly correlated spin systems
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Journal Articles

Assessing the global natural orbital functional approximation on model systems with strong correlation

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Ion Mitxelena, Mario Piris
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 204106 (2024)
https://doi.org/10.1063/5.0207325
Published: May 2024
View article titled, Assessing the global natural orbital functional approximation on model systems with strong correlation
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Journal Articles

Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation

Open Access
Moritz Brütting, Hilke Bahmann, Stephan Kümmel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 181101 (2024)
https://doi.org/10.1063/5.0204379
Published: May 2024
View article titled, Predicting fundamental gaps accurately from density functional theory with non-empirical local range separation
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Includes: Supplementary data
Journal Articles

A tight-binding model for illustrating exciton confinement in semiconductor nanocrystals

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Z. Hens, C. D. Delerue
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 114106 (2024)
https://doi.org/10.1063/5.0192031
Published: March 2024
View article titled, A tight-binding model for illustrating exciton confinement in semiconductor nanocrystals
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Journal Articles

How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?

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Rajendra R. Zope, Yoh Yamamoto, Tunna Baruah
Journal: The Journal of Chemical Physics
J. Chem. Phys. 160, 084102 (2024)
https://doi.org/10.1063/5.0182773
Published: February 2024
View article titled, How well do one-electron self-interaction-correction methods perform for systems with fractional electrons?
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Includes: Supplementary data
Journal Articles

Exact exchange-like electric response from a meta-generalized gradient approximation: A semilocal realization of ultranonlocality

Open Access
Thilo Aschebrock, Timo Lebeda, Moritz Brütting, Rian Richter, Ingo Schelter, Stephan Kümmel
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 234107 (2023)
https://doi.org/10.1063/5.0173776
Published: December 2023
View article titled, Exact exchange-like electric response from a meta-generalized gradient approximation: A semilocal realization of ultranonlocality
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Journal Articles

Orbital-free density-functional theory for metal slabs

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C. M. Horowitz, C. R. Proetto, J. M. Pitarke
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 164112 (2023)
https://doi.org/10.1063/5.0169977
Published: October 2023
View article titled, Orbital-free density-functional theory for metal slabs
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Journal Articles

The electron-centric approach to the exchange-correlation energy

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Pierre-Olivier Roy, Tobias Henkes, Matthias Ernzerhof
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 151104 (2023)
https://doi.org/10.1063/5.0166486
Published: October 2023
View article titled, The electron-centric approach to the exchange-correlation energy
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Journal Articles

Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr2 model system

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Maximilian Amsler, Peter Deglmann, Matthias Degroote, Michael P. Kaicher, Matthew Kiser, Michael Kühn, Chandan Kumar, Andreas Maier, Georgy Samsonidze, Anna Schroeder, Michael Streif, Davide Vodola, Christopher Wever, QUTAC Material Science Working Group
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 044119 (2023)
https://doi.org/10.1063/5.0146934
Published: July 2023
View article titled, Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr2 model system
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Journal Articles

A unified density matrix functional construction of quantum baths in density matrix embedding theory beyond the mean-field approximation

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Sajanthan Sekaran, Oussama Bindech, Emmanuel Fromager
Journal: The Journal of Chemical Physics
J. Chem. Phys. 159, 034107 (2023)
https://doi.org/10.1063/5.0157746
Published: July 2023
View article titled, A unified density matrix functional construction of quantum baths in density matrix embedding theory beyond the mean-field approximation
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