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Journal Articles

Density functional theory from spherically symmetric densities: Ground and excited states of Coulomb systems

Á. Nagy

J. Chem. Phys. 161, 044120 (2024)

https://doi.org/10.1063/5.0207808

Published: July 2024

View article titled, Density functional theory from spherically symmetric densities: Ground and excited states of Coulomb systems

Journal Articles

The photochemical trans → cis and thermal cis → trans isomerization pathways of azobenzo-13-crown ether: A computational study on a strained cyclic azobenzene system

Dilawar Singh Sisodiya, Anjan Chattopadhyay

J. Chem. Phys. 161, 034307 (2024)

https://doi.org/10.1063/5.0206946

Published: July 2024

View article titled, The photochemical trans → cis and thermal cis → trans isomerization pathways of azobenzo-13-crown ether: A computational study on a strained cyclic azobenzene system

Journal Articles

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

Moritz Brütting, Hilke Bahmann, Stephan Kümmel

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

Includes: Supplementary data

Journal Articles

Current density functional framework for spin–orbit coupling: Extension to periodic systems

Yannick J. Franzke, Christof Holzer

J. Chem. Phys. 160, 184101 (2024)

https://doi.org/10.1063/5.0209704

Published: May 2024

View article titled, Current density functional framework for spin–orbit coupling: Extension to periodic systems

Includes: Supplementary data

Journal Articles

GPAW: An open Python package for electronic structure calculations

J. Chem. Phys. 160, 092503 (2024)

https://doi.org/10.1063/5.0182685

Published: March 2024

View article titled, GPAW: An open Python package for electronic structure calculations

Journal Articles

Generalized perturbative singles corrections to the random phase approximation method: Impact on noncovalent interaction energies of closed- and open-shell dimers

Pulkit Joshi, Vamsee K. Voora

J. Chem. Phys. 160, 044104 (2024)

https://doi.org/10.1063/5.0180526

Published: January 2024

View article titled, Generalized perturbative singles corrections to the random phase approximation method: Impact on noncovalent interaction energies of closed- and open-shell dimers

Includes: Supplementary data

Journal Articles

Effective homogeneity of Fermi–Amaldi-containing exchange–correlation functionals

David J. Tozer

J. Chem. Phys. 159, 244102 (2023)

https://doi.org/10.1063/5.0179111

Published: December 2023

View article titled, Effective homogeneity of Fermi–Amaldi-containing exchange–correlation functionals

Journal Articles

Self-interaction correction schemes for non-collinear spin-density-functional theory

Nicolas Tancogne-Dejean, Martin Lüders, Carsten A. Ullrich

J. Chem. Phys. 159, 224110 (2023)

https://doi.org/10.1063/5.0179087

Published: December 2023

View article titled, Self-interaction correction schemes for non-collinear spin-density-functional theory

Journal Articles

Reworking the Tao–Mo exchange–correlation functional. II. De-orbitalization

H. Francisco, A. C. Cancio, S. B. Trickey

J. Chem. Phys. 159, 214103 (2023)

https://doi.org/10.1063/5.0167873

Published: December 2023

View article titled, Reworking the Tao–Mo exchange–correlation functional. II. De-orbitalization

Includes: Supplementary data

Journal Articles

The electron-centric approach to the exchange-correlation energy

Pierre-Olivier Roy, Tobias Henkes, Matthias Ernzerhof

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

Journal Articles

Quasi-relativistic approach to analytical gradients of parity violating potentials

Sascha A. Brück, Nityananda Sahu, Konstantin Gaul, Robert Berger

J. Chem. Phys. 158, 194109 (2023)

https://doi.org/10.1063/5.0141271

Published: May 2023

View article titled, Quasi-relativistic approach to analytical gradients of parity violating potentials

Includes: Supplementary data

Journal Articles

Testing Koopmans spectral functionals on the analytically solvable Hooke’s atom

Yannick Schubert, Nicola Marzari, Edward Linscott

J. Chem. Phys. 158, 144113 (2023)

https://doi.org/10.1063/5.0138610

Published: April 2023

View article titled, Testing Koopmans spectral functionals on the analytically solvable Hooke’s atom

Journal Articles

Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory

Sheng Chen, Kai Wu, Wei Hu, Jinlong Yang

J. Chem. Phys. 158, 134106 (2023)

https://doi.org/10.1063/5.0140101

Published: April 2023

View article titled, Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory

Includes: Supplementary data

Journal Articles

Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions

Yuan Xu, Shu Zhang, Wei Wu, Peifeng Su

J. Chem. Phys. 158, 124116 (2023)

https://doi.org/10.1063/5.0140912

Published: March 2023

View article titled, Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions

Includes: Supplementary data

Journal Articles

The fourth-order expansion of the exchange hole and neural networks to construct exchange–correlation functionals

Etienne Cuierrier, Pierre-Olivier Roy, Rodrigo Wang, Matthias Ernzerhof

J. Chem. Phys. 157, 171103 (2022)

https://doi.org/10.1063/5.0122761

Published: November 2022

View article titled, The fourth-order expansion of the exchange hole and neural networks to construct exchange–correlation functionals

Includes: Supplementary data

Journal Articles

Static polarizabilities within the generalized Kohn–Sham semicanonical projected random phase approximation (GKS-spRPA)

Sree Ganesh Balasubramani, Vamsee K. Voora, Filipp Furche

J. Chem. Phys. 157, 164107 (2022)

https://doi.org/10.1063/5.0103664

Published: October 2022

View article titled, Static polarizabilities within the generalized Kohn–Sham semicanonical projected random phase approximation (GKS-spRPA)

Includes: Supplementary data

Journal Articles

Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional

Javier Carmona-Espíndola, Anaid Flores, José L. Gázquez, Alberto Vela, S. B. Trickey

J. Chem. Phys. 157, 114109 (2022)

https://doi.org/10.1063/5.0096678

Published: September 2022

View article titled, Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional

Includes: Supplementary data

Journal Articles

Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn–Sham equation?

Tomasz Adam Wesolowski

J. Chem. Phys. 157, 081102 (2022)

https://doi.org/10.1063/5.0101791

Published: August 2022

View article titled, Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn–Sham equation?

Journal Articles

Self-adaptive real-time time-dependent density functional theory for x-ray absorptions

Linfeng Ye, Hao Wang, Yong Zhang, Wenjian Liu

J. Chem. Phys. 157, 074106 (2022)

https://doi.org/10.1063/5.0106250

Published: August 2022

View article titled, Self-adaptive real-time time-dependent density functional theory for x-ray absorptions

Includes: Supplementary data

Journal Articles

An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules

Caroline A. McKeon, Samia M. Hamed, Fabien Bruneval, Jeffrey B. Neaton

J. Chem. Phys. 157, 074103 (2022)

https://doi.org/10.1063/5.0097582

Published: August 2022

View article titled, An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules

Includes: Supplementary data

NARROW

Topics

Density functional theory from spherically symmetric densities: Ground and excited states of Coulomb systems

The photochemical trans → cis and thermal cis → trans isomerization pathways of azobenzo-13-crown ether: A computational study on a strained cyclic azobenzene system

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

Current density functional framework for spin–orbit coupling: Extension to periodic systems

GPAW: An open Python package for electronic structure calculations

Generalized perturbative singles corrections to the random phase approximation method: Impact on noncovalent interaction energies of closed- and open-shell dimers

Effective homogeneity of Fermi–Amaldi-containing exchange–correlation functionals

Self-interaction correction schemes for non-collinear spin-density-functional theory

Reworking the Tao–Mo exchange–correlation functional. II. De-orbitalization

The electron-centric approach to the exchange-correlation energy

Quasi-relativistic approach to analytical gradients of parity violating potentials

Testing Koopmans spectral functionals on the analytically solvable Hooke’s atom

Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory

Assessments of DFT-based energy decomposition analysis methods for intermolecular interactions

The fourth-order expansion of the exchange hole and neural networks to construct exchange–correlation functionals

Static polarizabilities within the generalized Kohn–Sham semicanonical projected random phase approximation (GKS-spRPA)

Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional

Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn–Sham equation?

Self-adaptive real-time time-dependent density functional theory for x-ray absorptions

An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules

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