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Journal Articles

Density functional applications of jellium with a local gap model correlation energy functional

Subrata Jana, Lucian A. Constantin, Prasanjit Samal

J. Chem. Phys. 159, 114109 (2023)

https://doi.org/10.1063/5.0160961

Published: September 2023

View article titled, Density functional applications of jellium with a local gap model correlation energy functional

Includes: Supplementary data

Journal Articles

Construct exchange-correlation functional via machine learning

Jiang Wu, Sai-Mang Pun, Xiao Zheng, GuanHua Chen

J. Chem. Phys. 159, 090901 (2023)

https://doi.org/10.1063/5.0150587

Published: September 2023

View article titled, Construct exchange-correlation functional via machine learning

Journal Articles

Basis-set correction based on density-functional theory: Linear-response formalism for excited-state energies

Diata Traore, Emmanuel Giner, Julien Toulouse

J. Chem. Phys. 158, 234107 (2023)

https://doi.org/10.1063/5.0156317

Published: June 2023

View article titled, Basis-set correction based on density-functional theory: Linear-response formalism for excited-state energies

Includes: Supplementary data

Journal Articles

Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional

Bishal Thapa, Xin Jing, John E. Pask, Phanish Suryanarayana, Igor I. Mazin

J. Chem. Phys. 158, 214112 (2023)

https://doi.org/10.1063/5.0146167

Published: June 2023

View article titled, Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional

Includes: Supplementary data

Journal Articles

GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code

Abhiraj Sharma, Alfredo Metere, Phanish Suryanarayana, Lucas Erlandson, Edmond Chow, John E. Pask

J. Chem. Phys. 158, 204117 (2023)

https://doi.org/10.1063/5.0147249

Published: May 2023

View article titled, GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code

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

Symmetrized non-decomposable approximations of the non-additive kinetic energy functional

Elias Polak, Tanguy Englert, Martin J. Gander, Tomasz A. Wesolowski

J. Chem. Phys. 158, 174107 (2023)

https://doi.org/10.1063/5.0143602

Published: May 2023

View article titled, Symmetrized non-decomposable approximations of the non-additive kinetic energy functional

Journal Articles

Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods

Peter Ufondu, Po-Hao Chang, Tunna Baruah, Rajendra R. Zope

J. Chem. Phys. 158, 164308 (2023)

https://doi.org/10.1063/5.0139728

Published: April 2023

View article titled, Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods

Includes: Supplementary data

Journal Articles

The electron–phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges

Honghui Shang, Jinlong Yang

J. Chem. Phys. 158, 130901 (2023)

https://doi.org/10.1063/5.0140724

Published: April 2023

View article titled, The electron–phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges

Journal Articles

On the self-consistency of DFT-1/2

Hanli Cui, Shengxin Yang, Kan-Hao Xue, Jinhai Huang, Xiangshui Miao

J. Chem. Phys. 158, 094103 (2023)

https://doi.org/10.1063/5.0137534

Published: March 2023

View article titled, On the self-consistency of DFT-1/2

Journal Articles

Self-consistent implementation of locally scaled self-interaction-correction method

Yoh Yamamoto, Tunna Baruah, Po-Hao Chang, Selim Romero, Rajendra R. Zope

J. Chem. Phys. 158, 064114 (2023)

https://doi.org/10.1063/5.0130436

Published: February 2023

View article titled, Self-consistent implementation of locally scaled self-interaction-correction method

Includes: Supplementary data

Journal Articles

Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study

Selim Romero, Tunna Baruah, Rajendra R. Zope

J. Chem. Phys. 158, 054305 (2023)

https://doi.org/10.1063/5.0133999

Published: February 2023

View article titled, Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study

Includes: Supplementary data

Journal Articles

Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom

Julien Toulouse, Karno Schwinn, Felipe Zapata, Antoine Levitt, Éric Cancès, Eleonora Luppi

J. Chem. Phys. 157, 244104 (2022)

https://doi.org/10.1063/5.0134645

Published: December 2022

View article titled, Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom

Journal Articles

Multiplicative potentials for kinetic energy and exact exchange

Yan Oueis, Viktor N. Staroverov

J. Chem. Phys. 157, 204107 (2022)

https://doi.org/10.1063/5.0128508

Published: November 2022

View article titled, Multiplicative potentials for kinetic energy and exact exchange

Journal Articles

Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory

Justin Malave, Alexander Ahrens, Daniel Pitagora, Cody Covington, Kálmán Varga

J. Chem. Phys. 157, 194106 (2022)

https://doi.org/10.1063/5.0123909

Published: November 2022

View article titled, Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory

Journal Articles

Dynamic density functional theory for drying colloidal suspensions: Comparison of hard-sphere free-energy functionals

Mayukh Kundu, Michael P. Howard

J. Chem. Phys. 157, 184904 (2022)

https://doi.org/10.1063/5.0118695

Published: November 2022

View article titled, Dynamic density functional theory for drying colloidal suspensions: Comparison of hard-sphere free-energy functionals

Includes: Supplementary data

Journal Articles

How good are recent density functionals for ground and excited states of one-electron systems?

Sebastian Schwalbe, Kai Trepte, Susi Lehtola

J. Chem. Phys. 157, 174113 (2022)

https://doi.org/10.1063/5.0120515

Published: November 2022

View article titled, How good are recent density functionals for ground and excited states of one-electron systems?

Includes: Supplementary data

Journal Articles

DMC-ICE13 : Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

Flaviano Della Pia, Andrea Zen, Dario Alfè, Angelos Michaelides

J. Chem. Phys. 157, 134701 (2022)

https://doi.org/10.1063/5.0102645

Published: October 2022

View article titled, DMC-ICE13 : Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

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

What is the optimal mGGA exchange functional for solids?

Péter Kovács, Fabien Tran, Peter Blaha, Georg K. H. Madsen

J. Chem. Phys. 157, 094110 (2022)

https://doi.org/10.1063/5.0098787

Published: September 2022

View article titled, What is the optimal mGGA exchange functional for solids?

Includes: Supplementary data

NARROW

Topics

Density functional applications of jellium with a local gap model correlation energy functional

Construct exchange-correlation functional via machine learning

Basis-set correction based on density-functional theory: Linear-response formalism for excited-state energies

Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional

GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code

Quasi-relativistic approach to analytical gradients of parity violating potentials

Symmetrized non-decomposable approximations of the non-additive kinetic energy functional

Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods

The electron–phonon renormalization in the electronic structure calculation: Fundamentals, current status, and challenges

On the self-consistency of DFT-1/2

Self-consistent implementation of locally scaled self-interaction-correction method

Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study

Photoionization and core resonances from range-separated time-dependent density-functional theory for open-shell states: Example of the lithium atom

Multiplicative potentials for kinetic energy and exact exchange

Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory

Dynamic density functional theory for drying colloidal suspensions: Comparison of hard-sphere free-energy functionals

How good are recent density functionals for ground and excited states of one-electron systems?

DMC-ICE13 : Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

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

What is the optimal mGGA exchange functional for solids?

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