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

Regularized SCAN functional

(2019) Albert P. Bartók et al.   JOURNAL OF CHEMICAL PHYSICS

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

Magnetic Signatures of Hydroxyl‐ and Water‐Terminated Neutral and Tetra‐Anionic Mn 12 ‐Acetate

(2019) Javaria Batool et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Self-interaction corrections applied to Mg-porphyrin, C60, and pentacene molecules

(2016) Mark R. Pederson et al.   JOURNAL OF CHEMICAL PHYSICS

Use of Löwdin orthogonalised Fermi orbitals for self-interaction corrections in an iron porphyrin

(2016) Der-you Kao et al.   MOLECULAR PHYSICS

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

(2015) Mark R. Pederson   JOURNAL OF CHEMICAL PHYSICS

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

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

Performance of an Optimally Tuned Range-Separated Hybrid Functional for 0–0 Electronic Excitation Energies

(2014) Denis Jacquemin et al.   Journal of Chemical Theory and Computation

Functional derivatives of meta-generalized gradient approximation (meta-GGA) type exchange-correlation density functionals

(2013) F. Zahariev et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding and Reducing Errors in Density Functional Calculations

(2013) Min-Cheol Kim et al.   PHYSICAL REVIEW LETTERS

Libxc: A library of exchange and correlation functionals for density functional theory

(2012) Miguel A.L. Marques et al.   COMPUTER PHYSICS COMMUNICATIONS

Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree–Fock DFT for predicting transition states

(2011) Prakash Verma et al.   CHEMICAL PHYSICS LETTERS

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

(2011) Simon Klüpfel et al.   PHYSICAL REVIEW A

Fundamental Gaps in Finite Systems from Eigenvalues of a Generalized Kohn-Sham Method

(2010) Tamar Stein et al.   PHYSICAL REVIEW LETTERS

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