Page 1 | Search Results | AIP Publishing

1-20 of 55

Sort by

Sort Order Select

Journal Articles

Symmetry breaking and self-interaction correction in the chromium atom and dimer

Rohan Maniar, Kushantha P. K. Withanage, Chandra Shahi, Aaron D. Kaplan, John P. Perdew, Mark R. Pederson

J. Chem. Phys. 160, 144301 (2024)

https://doi.org/10.1063/5.0180863

Published: April 2024

View article titled, Symmetry breaking and self-interaction correction in the chromium atom and dimer

Journal Articles

Challenges for density functional theory in simulating metal–metal singlet bonding: A case study of dimerized VO₂

Yubo Zhang, Da Ke, Junxiong Wu, Chutong Zhang, Lin Hou, Baichen Lin, Zuhuang Chen, John P. Perdew, Jianwei Sun

J. Chem. Phys. 160, 134101 (2024)

https://doi.org/10.1063/5.0180315

Published: April 2024

View article titled, Challenges for density functional theory in simulating metal–metal singlet bonding: A case study of dimerized VO2

Journal Articles

Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa₂Cu₃O₆

Jinliang Ning, Christopher Lane, Bernardo Barbiellini, Robert S. Markiewicz, Arun Bansil, Adrienn Ruzsinszky, John P. Perdew, Jianwei Sun

J. Chem. Phys. 160, 064106 (2024)

https://doi.org/10.1063/5.0181349

Published: February 2024

View article titled, Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa2Cu3O6

Journal Articles

My life in science: Lessons for yours?

John P. Perdew

J. Chem. Phys. 160, 010402 (2024)

https://doi.org/10.1063/5.0179606

Published: January 2024

View article titled, My life in science: Lessons for yours?

Journal Articles

Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r²SCAN functional

Mark J. DelloStritto, Aaron D. Kaplan, John P. Perdew, Michael L. Klein

APL Mater. 11, 060702 (2023)

https://doi.org/10.1063/5.0146967

Published: June 2023

View article titled, Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r2SCAN functional

Includes: Supplementary data

Journal Articles

Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions

Kushantha P. K. Withanage, Kamal Sharkas, J. Karl Johnson, John P. Perdew, Juan E. Peralta, Koblar A. Jackson

J. Chem. Phys. 156, 134102 (2022)

https://doi.org/10.1063/5.0078970

Published: April 2022

View article titled, Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions

Includes: Supplementary data

Journal Articles

Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

James W. Furness, Aaron D. Kaplan, Jinliang Ning, John P. Perdew, Jianwei Sun

J. Chem. Phys. 156, 034109 (2022)

https://doi.org/10.1063/5.0073623

Published: January 2022

View article titled, Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

Includes: Supplementary data

Journal Articles

Spherical vs non-spherical and symmetry-preserving vs symmetry-breaking densities of open-shell atoms in density functional theory

Shah Tanvir ur Rahman Chowdhury, John P. Perdew

J. Chem. Phys. 155, 234110 (2021)

https://doi.org/10.1063/5.0072020

Published: December 2021

View article titled, Spherical vs non-spherical and symmetry-preserving vs symmetry-breaking densities of open-shell atoms in density functional theory

Journal Articles

Self-interaction correction in water–ion clusters

Kamal Wagle, Biswajit Santra, Puskar Bhattarai, Chandra Shahi, Mark R. Pederson, Koblar A. Jackson, John P. Perdew

J. Chem. Phys. 154, 094302 (2021)

https://doi.org/10.1063/5.0041620

Published: March 2021

View article titled, Self-interaction correction in water–ion clusters

Includes: Supplementary data

Journal Articles

Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction

Puskar Bhattarai, Biswajit Santra, Kamal Wagle, Yoh Yamamoto, Rajendra R. Zope, Adrienn Ruzsinszky, Koblar A. Jackson, John P. Perdew

J. Chem. Phys. 154, 094105 (2021)

https://doi.org/10.1063/5.0041646

Published: March 2021

View article titled, Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction

Includes: Supplementary data

Journal Articles

r²SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications

Sebastian Ehlert, Uwe Huniar, Jinliang Ning, James W. Furness, Jianwei Sun, Aaron D. Kaplan, John P. Perdew, Jan Gerit Brandenburg

J. Chem. Phys. 154, 061101 (2021)

https://doi.org/10.1063/5.0041008

Published: February 2021

View article titled, r2SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications

Journal Articles

Density-related properties from self-interaction corrected density functional theory calculations

Kushantha P. K. Withanage, Puskar Bhattarai, Juan E. Peralta, Rajendra R. Zope, Tunna Baruah, John P. Perdew, Koblar A. Jackson

J. Chem. Phys. 154, 024102 (2021)

https://doi.org/10.1063/5.0034545

Published: January 2021

View article titled, Density-related properties from self-interaction corrected density functional theory calculations

Includes: Supplementary data

Journal Articles

Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

Aaron D. Kaplan, Biswajit Santra, Puskar Bhattarai, Kamal Wagle, Shah Tanvir ur Rahman Chowdhury, Pradeep Bhetwal, Jie Yu, Hong Tang, Kieron Burke, Mel Levy, John P. Perdew

J. Chem. Phys. 153, 074114 (2020)

https://doi.org/10.1063/5.0017805

Published: August 2020

View article titled, Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

Journal Articles

A step in the direction of resolving the paradox of Perdew–Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation

Puskar Bhattarai, Kamal Wagle, Chandra Shahi, Yoh Yamamoto, Selim Romero, Biswajit Santra, Rajendra R. Zope, Juan E. Peralta, Koblar A. Jackson, John P. Perdew

J. Chem. Phys. 152, 214109 (2020)

https://doi.org/10.1063/5.0010375

Published: June 2020

View article titled, A step in the direction of resolving the paradox of Perdew–Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation

Journal Articles

What do we learn from the classical turning surface of the Kohn–Sham potential as electron number is varied continuously?

Tim Gould, Benjamin T. Liberles, John P. Perdew

J. Chem. Phys. 152, 054105 (2020)

https://doi.org/10.1063/1.5130693

Published: February 2020

View article titled, What do we learn from the classical turning surface of the Kohn–Sham potential as electron number is varied continuously?

Journal Articles

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

Rajendra R. Zope, Yoh Yamamoto, Carlos M. Diaz, Tunna Baruah, Juan E. Peralta, Koblar A. Jackson, Biswajit Santra, John P. Perdew

J. Chem. Phys. 151, 214108 (2019)

https://doi.org/10.1063/1.5129533

Published: December 2019

View article titled, A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

Journal Articles

Stretched or noded orbital densities and self-interaction correction in density functional theory

J. Chem. Phys. 150, 174102 (2019)

https://doi.org/10.1063/1.5087065

Published: May 2019

View article titled, Stretched or noded orbital densities and self-interaction correction in density functional theory

Includes: Supplementary data

Journal Articles

Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms?

Biswajit Santra, John P. Perdew

J. Chem. Phys. 150, 174106 (2019)

https://doi.org/10.1063/1.5090534

Published: May 2019

View article titled, Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms?

Journal Articles

Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures

Jianmin Tao, John P. Perdew, Hong Tang, Chandra Shahi

J. Chem. Phys. 148, 074110 (2018)

https://doi.org/10.1063/1.5018572

Published: February 2018

View article titled, Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures

Includes: Supplementary data

Journal Articles

Erratum: “Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems” [J. Chem. Phys. 144, 191101 (2016)]

Jianwei Sun, John P. Perdew, Zenghui Yang, Haowei Peng

J. Chem. Phys. 145, 019902 (2016)

https://doi.org/10.1063/1.4955444

Published: July 2016

View article titled, Erratum: “Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems” [J. Chem. Phys. 144, 191101 (2016)]

NARROW

Topics

Symmetry breaking and self-interaction correction in the chromium atom and dimer

Challenges for density functional theory in simulating metal–metal singlet bonding: A case study of dimerized VO₂

Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa₂Cu₃O₆

My life in science: Lessons for yours?

Predicting the properties of NiO with density functional theory: Impact of exchange and correlation approximations and validation of the r²SCAN functional

Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions

Construction of meta-GGA functionals through restoration of exact constraint adherence to regularized SCAN functionals

Spherical vs non-spherical and symmetry-preserving vs symmetry-breaking densities of open-shell atoms in density functional theory

Self-interaction correction in water–ion clusters

Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction

r²SCAN-D4: Dispersion corrected meta-generalized gradient approximation for general chemical applications

Density-related properties from self-interaction corrected density functional theory calculations

Simple hydrogenic estimates for the exchange and correlation energies of atoms and atomic ions, with implications for density functional theory

A step in the direction of resolving the paradox of Perdew–Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation

What do we learn from the classical turning surface of the Kohn–Sham potential as electron number is varied continuously?

A step in the direction of resolving the paradox of Perdew-Zunger self-interaction correction

Stretched or noded orbital densities and self-interaction correction in density functional theory

Perdew-Zunger self-interaction correction: How wrong for uniform densities and large-Z atoms?

Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures

Erratum: “Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems” [J. Chem. Phys. 144, 191101 (2016)]

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

Resources

Explore

pubs.aip.org

Connect with AIP Publishing

This Feature Is Available To Subscribers Only