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

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

(2019) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2019) Chandra Shahi et al.   JOURNAL OF CHEMICAL PHYSICS

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional

(2019) Yoh Yamamoto et al.   JOURNAL OF CHEMICAL PHYSICS

The effect of self-interaction error on electrostatic dipoles calculated using density functional theory

(2019) Alexander I. Johnson et al.   JOURNAL OF CHEMICAL PHYSICS

Fermi-Löwdin orbital self-interaction correction to magnetic exchange couplings

(2018) Rajendra P. Joshi et al.   JOURNAL OF CHEMICAL PHYSICS

Fermi-Löwdin orbital self-interaction corrected density functional theory: Ionization potentials and enthalpies of formation

(2018) Sebastian Schwalbe et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Shrinking Self-Interaction Errors with the Fermi–Löwdin Orbital Self-Interaction-Corrected Density Functional Approximation

(2018) Kamal Sharkas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number

(2018) Diptarka Hait et al.   Journal of Physical Chemistry Letters

Self-consistent self-interaction corrected density functional theory calculations for atoms using Fermi-Löwdin orbitals: Optimized Fermi-orbital descriptors for Li–Kr

(2017) Der-you Kao et al.   JOURNAL OF CHEMICAL PHYSICS

A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

(2017) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew–Zunger Self-Interaction Corrected Density Functional Theory Calculations

(2016) Susi Lehtola et al.   Journal of Chemical Theory and Computation

Fermi orbital derivatives in self-interaction corrected density functional theory: Applications to closed shell atoms

(2015) Mark R. Pederson   JOURNAL OF CHEMICAL PHYSICS

Density functional theory: Its origins, rise to prominence, and future

(2015) R. O. Jones   REVIEWS OF MODERN PHYSICS

A self-interaction-free local hybrid functional: Accurate binding energies vis-à-vis accurate ionization potentials from Kohn-Sham eigenvalues

(2014) Tobias Schmidt et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Self-interaction correction with unitary invariance in density functional theory

(2014) Mark R. Pederson et al.   JOURNAL OF CHEMICAL PHYSICS

Variational, Self-Consistent Implementation of the Perdew–Zunger Self-Interaction Correction with Complex Optimal Orbitals

(2014) Susi Lehtola et al.   Journal of Chemical Theory and Computation

Phase transitions in rare earth tellurides under pressure

(2014) L Petit et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

One-electron self-interaction and the asymptotics of the Kohn–Sham potential: an impaired relation

(2014) Tobias Schmidt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules

(2012) Simon Klüpfel et al.   JOURNAL OF CHEMICAL PHYSICS

Importance of complex orbitals in calculating the self-interaction-corrected ground state of atoms

(2011) Simon Klüpfel et al.   PHYSICAL REVIEW A

A statistical exchange approximation for localized electrons

(2010) Ingvar Lindgren   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Self-interaction correction in multiple scattering theory: application to transition metal oxides

(2009) M Däne et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Improved Slater approximation to SIC–OEP

(2008) J. Messud et al.   CHEMICAL PHYSICS LETTERS

Self-interaction correction and the optimized effective potential

(2008) T. Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Time-Dependent Density-Functional Theory with a Self-Interaction Correction

(2008) J. Messud et al.   PHYSICAL REVIEW LETTERS

Electrical Response of Molecular Systems: The Power of Self-Interaction Corrected Kohn-Sham Theory

(2008) T. Körzdörfer et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS