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Journal Articles

Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correction

Alec E. Sigurdarson, Yorick L. A. Schmerwitz, Dagrún K. V. Tveiten, Gianluca Levi, Hannes Jónsson

J. Chem. Phys. 159, 214109 (2023)

https://doi.org/10.1063/5.0179271

Published: December 2023

View article titled, Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correction

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

A step toward density benchmarking—The energy-relevant “mean field error”

Tim Gould

J. Chem. Phys. 159, 204111 (2023)

https://doi.org/10.1063/5.0175925

Published: November 2023

View article titled, A step toward density benchmarking—The energy-relevant “mean field error”

Journal Articles

Zero-field splitting parameters within exact two-component theory and modern density functional theory using seminumerical integration

Florian Bruder, Yannick J. Franzke, Christof Holzer, Florian Weigend

J. Chem. Phys. 159, 194117 (2023)

https://doi.org/10.1063/5.0175758

Published: November 2023

View article titled, Zero-field splitting parameters within exact two-component theory and modern density functional theory using seminumerical integration

Includes: Supplementary data

Journal Articles

Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling

Yannick J. Franzke, Christof Holzer

J. Chem. Phys. 159, 184102 (2023)

https://doi.org/10.1063/5.0171509

Published: November 2023

View article titled, Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling

Includes: Supplementary data

Journal Articles

Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory: Importance of the current density correction

Rian Richter, Thilo Aschebrock, Ingo Schelter, Stephan Kümmel

J. Chem. Phys. 159, 124117 (2023)

https://doi.org/10.1063/5.0167972

Published: September 2023

View article titled, Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory: Importance of the current density correction

Includes: Supplementary data

Journal Articles

The application of the SCAN density functional to color centers in diamond

Marek Maciaszek, Vytautas Žalandauskas, Rokas Silkinis, Audrius Alkauskas, Lukas Razinkovas

J. Chem. Phys. 159, 084708 (2023)

https://doi.org/10.1063/5.0154319

Published: August 2023

View article titled, The application of the SCAN density functional to color centers in diamond

Includes: Supplementary data

Journal Articles

Implementation of the meta-GGA exchange-correlation functional in numerical atomic orbital basis: With systematic testing on SCAN, rSCAN, and r²SCAN functionals

Renxi Liu, Daye Zheng, Xinyuan Liang, Xinguo Ren, Mohan Chen, Wenfei Li

J. Chem. Phys. 159, 074109 (2023)

https://doi.org/10.1063/5.0160726

Published: August 2023

View article titled, Implementation of the meta-GGA exchange-correlation functional in numerical atomic orbital basis: With systematic testing on SCAN, rSCAN, and r<sup>2</sup>SCAN functionals

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

Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments

Jiashu Liang, Xintian Feng, Xiao Liu, Martin Head-Gordon

J. Chem. Phys. 158, 204109 (2023)

https://doi.org/10.1063/5.0152838

Published: May 2023

View article titled, Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments

Includes: Supplementary data

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

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

How graphenic are graphynes? Evidence for low-lying correlated gapped states in graphynes

Genís Lleopart, Miquel Lopez-Suarez, Ibério de P. R. Moreira, Stefan T. Bromley

J. Chem. Phys. 157, 214704 (2022)

https://doi.org/10.1063/5.0125637

Published: December 2022

View article titled, How graphenic are graphynes? Evidence for low-lying correlated gapped states in graphynes

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

Publisher’s Note: “Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional” [J. Chem. Phys. 157, 114109 (2022)]

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

J. Chem. Phys. 157, 149903 (2022)

https://doi.org/10.1063/5.0127443

Published: October 2022

View article titled, Publisher’s Note: “Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional” [J. Chem. Phys. 157, 114109 (2022)]

Journal Articles

Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study

Arghya Ghosh, Subrata Jana, Tomáš Rauch, Fabien Tran, Miguel A. L. Marques, Silvana Botti, Lucian A. Constantin, Manish K. Niranjan, Prasanjit Samal

J. Chem. Phys. 157, 124108 (2022)

https://doi.org/10.1063/5.0111693

Published: September 2022

View article titled, Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study

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

Journal Articles

Impact of the current density on paramagnetic NMR properties

Yannick J. Franzke, Christof Holzer

J. Chem. Phys. 157, 031102 (2022)

https://doi.org/10.1063/5.0103898

Published: July 2022

View article titled, Impact of the current density on paramagnetic NMR properties

Includes: Supplementary data

Journal Articles

Solid-state performance of a meta-GGA screened hybrid density functional constructed from Pauli kinetic enhancement factor dependent semilocal exchange hole

Subrata Jana, Lucian A. Constantin, Szymon Śmiga, Prasanjit Samal

J. Chem. Phys. 157, 024102 (2022)

https://doi.org/10.1063/5.0096674

Published: July 2022

View article titled, Solid-state performance of a meta-GGA screened hybrid density functional constructed from Pauli kinetic enhancement factor dependent semilocal exchange hole

Includes: Supplementary data

NARROW

Topics

Orbital-optimized density functional calculations of molecular Rydberg excited states with real space grid representation and self-interaction correction

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

A step toward density benchmarking—The energy-relevant “mean field error”

Zero-field splitting parameters within exact two-component theory and modern density functional theory using seminumerical integration

Exact two-component theory becoming an efficient tool for NMR shieldings and shifts with spin–orbit coupling

Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory: Importance of the current density correction

The application of the SCAN density functional to color centers in diamond

Implementation of the meta-GGA exchange-correlation functional in numerical atomic orbital basis: With systematic testing on SCAN, rSCAN, and r²SCAN functionals

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

Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments

On the self-consistency of DFT-1/2

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

How graphenic are graphynes? Evidence for low-lying correlated gapped states in graphynes

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

Publisher’s Note: “Hardness of molecules and bandgap of solids from a generalized gradient approximation exchange energy functional” [J. Chem. Phys. 157, 114109 (2022)]

Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study

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

What is the optimal mGGA exchange functional for solids?

Impact of the current density on paramagnetic NMR properties

Solid-state performance of a meta-GGA screened hybrid density functional constructed from Pauli kinetic enhancement factor dependent semilocal exchange hole

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