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Journal Articles

Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange

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Victor Wen-zhe Yu, Marco Govoni
Journal: The Journal of Chemical Physics
J. Chem. Phys. 163, 024111 (2025)
https://doi.org/10.1063/5.0239984
Published: July 2025
View articletitled, Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange
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Journal Articles

Photoemission spectroscopy of organic molecules using plane wave/pseudopotential density functional theory and machine learning: A comprehensive and predictive computational protocol for isolated molecules, molecular aggregates, and organic thin films

Open Access
Francesco Porcelli, Francesco Filippone, Emanuela Colasante, Giuseppe Mattioli
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 244101 (2025)
https://doi.org/10.1063/5.0272583
Published: June 2025
View articletitled, Photoemission spectroscopy of organic molecules using plane wave/pseudopotential density functional theory and machine learning: A comprehensive and predictive computational protocol for isolated molecules, molecular aggregates, and organic thin films
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Journal Articles

Efficient computation of the long-range exact exchange using an extended screening function

Editor’s PickOpen Access
Sebastian Kokott, Volker Blum, Matthias Scheffler
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 224103 (2025)
https://doi.org/10.1063/5.0262451
Published: June 2025
View articletitled, Efficient computation of the long-range exact exchange using an extended screening function
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Journal Articles

Heterostructure engineering for wurtzite LaN

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A. J. E. Rowberg, S. Mu, C. G. Van de Walle
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 194713 (2025)
https://doi.org/10.1063/5.0255815
Published: May 2025
View articletitled, Heterostructure engineering for wurtzite LaN
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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

GPU acceleration of hybrid functional calculations in the SPARC electronic structure code

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Xin Jing, Abhiraj Sharma, John E. Pask, Phanish Suryanarayana
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 184105 (2025)
https://doi.org/10.1063/5.0260892
Published: May 2025
View articletitled, GPU acceleration of hybrid functional calculations in the SPARC electronic structure code
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Journal Articles

Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −

Open Access
Victor P. Vysotskiy, Ulf Ryde
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 165101 (2025)
https://doi.org/10.1063/5.0261086
Published: April 2025
View articletitled, Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex [ C H 3 S 4 Fe 2 III S 2 H ] −
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Journal Articles

Revealing the photochemical pathways of nitrate in water through first-principles simulations

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Kam-Tung Chan, Margaret L. Berrens, Zekun Chen, C. William McCurdy, Cort Anastasio, Davide Donadio
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 144318 (2025)
https://doi.org/10.1063/5.0262438
Published: April 2025
View articletitled, Revealing the photochemical pathways of nitrate in water through first-principles simulations
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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

Molecular structures with spectroscopic accuracy at DFT cost by the templating synthon approach and the PCS141 database

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Federico Lazzari, Silvia Di Grande, Luigi Crisci, Marco Mendolicchio, Vincenzo Barone
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 114310 (2025)
https://doi.org/10.1063/5.0255564
Published: March 2025
View articletitled, Molecular structures with spectroscopic accuracy at DFT cost by the templating synthon approach and the PCS141 database
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Journal Articles

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

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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 articletitled, How the choice of exchange–correlation functional affects DFT-based simulations of the hydrated electron
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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 articletitled, Spin migration in density functional theory: Energy, potential, and density perspectives
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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

Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation

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Jincheng Yu, Jiachen Li, Tianyu Zhu, Weitao Yang
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094101 (2025)
https://doi.org/10.1063/5.0251418
Published: March 2025
View articletitled, Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation
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Journal Articles

Accuracy of charge densities in electronic structure calculations

Open Access
Moritz Gubler, Moritz R. Schäfer, Jörg Behler, Stefan Goedecker
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 094103 (2025)
https://doi.org/10.1063/5.0251833
Published: March 2025
View articletitled, Accuracy of charge densities in electronic structure calculations
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Journal Articles

Application of the noncollinear Scalmani–Frisch formalism to current density functional theory

Open Access
Yannick J. Franzke, Ansgar Pausch, Christof Holzer
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 084104 (2025)
https://doi.org/10.1063/5.0246433
Published: February 2025
View articletitled, Application of the noncollinear Scalmani–Frisch formalism to current density functional theory
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Journal Articles

Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot G0W0 calculation of chalcopyrite semiconductors

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Subrata Jana, Arghya Ghosh, Abhishek Bhattacharjee, Dimple Rani, Manoar Hossain, Prasanjit Samal
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 064104 (2025)
https://doi.org/10.1063/5.0240012
Published: February 2025
View articletitled, Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot G0W0 calculation of chalcopyrite semiconductors
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Journal Articles

Ab initio calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy

Open Access
Alan Gregorovič
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034105 (2025)
https://doi.org/10.1063/5.0237730
Published: January 2025
View articletitled, Ab initio calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy
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Journal Articles

Molecular conductance calculations of single-molecule junctions using projection-based density functional embedding

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Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 034101 (2025)
https://doi.org/10.1063/5.0238014
Published: January 2025
View articletitled, Molecular conductance calculations of single-molecule junctions using projection-based density functional embedding
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Journal Articles

Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. II. Density-based methods

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Shamik Chanda, Subhasish Saha, Sangita Sen
Journal: The Journal of Chemical Physics
J. Chem. Phys. 162, 024111 (2025)
https://doi.org/10.1063/5.0238105
Published: January 2025
View articletitled, Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. II. Density-based methods
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