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Ensemble density functional theory with spherically symmetric densities

Á. Nagy

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

Journal Articles

Excited-state-specific Kohn–Sham formalism for the asymmetric Hubbard dimer

Pierre-François Loos, Sara Giarrusso

J. Chem. Phys. 162, 144104 (2025)

https://doi.org/10.1063/5.0255324

Published: April 2025

View articletitled, Excited-state-specific Kohn–Sham formalism for the asymmetric Hubbard dimer

Journal Articles

Geometrical perspective on spin–lattice density-functional theory

Markus Penz, Robert van Leeuwen

J. Chem. Phys. 161, 150901 (2024)

https://doi.org/10.1063/5.0230494

Published: October 2024

View articletitled, Geometrical perspective on spin–lattice density-functional theory

Journal Articles

Comparison of optimized effective potential with inverse Kohn–Sham method for Hartree–Fock exchange energy

Hideaki Takahashi

J. Chem. Phys. 161, 104108 (2024)

https://doi.org/10.1063/5.0221906

Published: September 2024

View articletitled, Comparison of optimized effective potential with inverse Kohn–Sham method for Hartree–Fock exchange energy

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

Journal Articles

A polarizable valence electron density based force field for high-energy interactions between atoms and molecules

José Romero, Paulo Limão-Vieira, Thana Maihom, Kersti Hermansson, Michael Probst

J. Chem. Phys. 160, 235101 (2024)

https://doi.org/10.1063/5.0210949

Published: June 2024

View articletitled, A polarizable valence electron density based force field for high-energy interactions between atoms and molecules

Journal Articles

Spherical densities and potentials in exactly solvable model molecules

Á. Nagy

J. Chem. Phys. 159, 144101 (2023)

https://doi.org/10.1063/5.0166666

Published: October 2023

View articletitled, Spherical densities and potentials in exactly solvable model molecules

Journal Articles

Second-order adiabatic connection: The theory and application to two electrons in a parabolic confinement

Andreas Savin, Jacek Karwowski

J. Chem. Phys. 159, 134107 (2023)

https://doi.org/10.1063/5.0167851

Published: October 2023

View articletitled, Second-order adiabatic connection: The theory and application to two electrons in a parabolic confinement

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

Journal Articles

Adiabatic projection: Bridging ab initio, density functional, semiempirical, and embedding approximations

Benjamin G. Janesko

J. Chem. Phys. 156, 014111 (2022)

https://doi.org/10.1063/5.0076144

Published: January 2022

View articletitled, Adiabatic projection: Bridging ab initio, density functional, semiempirical, and embedding approximations

Journal Articles

Density-functional theory on graphs

Markus Penz, Robert van Leeuwen

J. Chem. Phys. 155, 244111 (2021)

https://doi.org/10.1063/5.0074249

Published: December 2021

View articletitled, Density-functional theory on graphs

Journal Articles

Spherical potential functional theory

Á. Nagy

J. Chem. Phys. 155, 144108 (2021)

https://doi.org/10.1063/5.0065942

Published: October 2021

View articletitled, Spherical potential functional theory

Journal Articles

The first order atomic fragment approach—An orbital-free implementation of density functional theory

K. Finzel

J. Chem. Phys. 151, 024109 (2019)

https://doi.org/10.1063/1.5099217

Published: July 2019

View articletitled, The first order atomic fragment approach—An orbital-free implementation of density functional theory

Journal Articles

ODE integration schemes for plane-wave real-time time-dependent density functional theory

Daniel A. Rehn, Yuan Shen, Marika E. Buchholz, Madan Dubey, Raju Namburu, Evan J. Reed

J. Chem. Phys. 150, 014101 (2019)

https://doi.org/10.1063/1.5056258

Published: January 2019

View articletitled, ODE integration schemes for plane-wave real-time time-dependent density functional theory

Journal Articles

Density functional theory from spherically symmetric densities

Á. Nagy

J. Chem. Phys. 149, 204112 (2018)

https://doi.org/10.1063/1.5055814

Published: November 2018

View articletitled, Density functional theory from spherically symmetric densities

Journal Articles

Generalized Kohn–Sham iteration on Banach spaces

Andre Laestadius, Markus Penz, Erik I. Tellgren, Michael Ruggenthaler, Simen Kvaal, Trygve Helgaker

J. Chem. Phys. 149, 164103 (2018)

https://doi.org/10.1063/1.5037790

Published: October 2018

View articletitled, Generalized Kohn–Sham iteration on Banach spaces

Journal Articles

Comment on “Kohn-Sham exchange-correlation potentials from second-order reduced density matrices” [J. Chem. Phys. 143, 244116 (2015)]

Evert Jan Baerends, Oleg Gritsenko

J. Chem. Phys. 145, 037101 (2016)

https://doi.org/10.1063/1.4958622

Published: July 2016

View articletitled, Comment on “Kohn-Sham exchange-correlation potentials from second-order reduced density matrices” [J. Chem. Phys. 143, 244116 (2015)]

Journal Articles

Hohenberg-Kohn theorems in electrostatic and uniform magnetostatic fields

Xiao-Yin Pan, Viraht Sahni

J. Chem. Phys. 143, 174105 (2015)

https://doi.org/10.1063/1.4934800

Published: November 2015

View articletitled, Hohenberg-Kohn theorems in electrostatic and uniform magnetostatic fields

Journal Articles

Invertibility of retarded response functions for Laplace transformable potentials: Application to one-body reduced density matrix functional theory

K. J. H. Giesbertz

J. Chem. Phys. 143, 054102 (2015)

https://doi.org/10.1063/1.4927075

Published: August 2015

View articletitled, Invertibility of retarded response functions for Laplace transformable potentials: Application to one-body reduced density matrix functional theory

Journal Articles

Density perturbation theory

Mark C. Palenik, Brett I. Dunlap

J. Chem. Phys. 143, 044115 (2015)

https://doi.org/10.1063/1.4927433

Published: July 2015

View articletitled, Density perturbation theory

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Ensemble density functional theory with spherically symmetric densities

Excited-state-specific Kohn–Sham formalism for the asymmetric Hubbard dimer

Geometrical perspective on spin–lattice density-functional theory

Comparison of optimized effective potential with inverse Kohn–Sham method for Hartree–Fock exchange energy

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

A polarizable valence electron density based force field for high-energy interactions between atoms and molecules

Spherical densities and potentials in exactly solvable model molecules

Second-order adiabatic connection: The theory and application to two electrons in a parabolic confinement

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

Adiabatic projection: Bridging ab initio, density functional, semiempirical, and embedding approximations

Density-functional theory on graphs

Spherical potential functional theory

The first order atomic fragment approach—An orbital-free implementation of density functional theory

ODE integration schemes for plane-wave real-time time-dependent density functional theory

Density functional theory from spherically symmetric densities

Generalized Kohn–Sham iteration on Banach spaces

Comment on “Kohn-Sham exchange-correlation potentials from second-order reduced density matrices” [J. Chem. Phys. 143, 244116 (2015)]

Hohenberg-Kohn theorems in electrostatic and uniform magnetostatic fields

Invertibility of retarded response functions for Laplace transformable potentials: Application to one-body reduced density matrix functional theory

Density perturbation theory

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