Related papers: Comparison of three different self-interaction cor…
Perdew-Zunger self-interaction correction (PZ-SIC) offers a route to remove self-interaction errors on an orbital-by-orbital basis. A recent formulation of PZ-SIC by Pederson, Ruzsinszky and Perdew proposes restricting the unitary…
By combining the Self-Interaction Correction (SIC) with pseudopotential perturbation theory, the role of self-interaction errors inherent to the Local Density Approximation (LDA) to Density Functional Theory is estimated in the…
Recently developed locally scaled self-interaction correction (LSIC) is a one-electron SIC method that, when used with a ratio of kinetic energy densities (z$_\sigma$) as iso-orbital indicator, performs remarkably well for both…
We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…
We extend some of the well established self-interaction correction (SIC) schemes of density-functional theory to the case of systems with noncollinear magnetism. Our proposed SIC schemes are tested on a set of molecules and metallic…
We present applications of the recently introduced ``Generalized SIC-Slater'' scheme which provides a simple Self-Interaction Correction approximation in the framework of the Optimized Effective Potential. We focus on the computation of…
The Perdew-Zunger self-interaction correction cures many common problems associated with semilocal density functionals, but suffers from a size-extensivity problem when Kohn-Sham orbitals are used in the correction. Fermi-L\"{o}wdin-orbital…
Accurate prediction of spin-state energy difference is crucial for understanding the spin crossover (SCO) phenomena and is very challenging for the density functional approximations, especially for the local and semi-local approximations,…
Perdew-Zunger self-interaction correction (PZSIC) reintroduces an exact constraint to approximate density functional theory (DFT), but can paradoxically degrade performance and is not systematically improvable. We use the Adiabatic…
The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…
We present a fully variational locally scaled self-interaction corrected (SIC) energy functional using complex optimal orbitals. This represents an important milestone for fully variational SIC energy functionals, which have been shown to…
(Semi)-local density functional approximations (DFAs) suffer from self-interaction error (SIE). When the first ionization energy (IE) is computed as the negative of the highest-occupied orbital (HO) eigenvalue, DFAs notoriously…
Despite the success of density functional approximations (DFAs) in describing the electronic properties of many-electron systems, the most widely used approximations suffer from self-interaction errors (SIE) that limit their predictive…
Fermi-L\"owdin orbital self-interaction-correction (FLOSIC) method uses symmetric orthogonalized Fermi orbitals as localized orbitals in one-electron SIC schemes. In FLOSIC, a set of Fermi orbital descriptors (FOD) that define the FLOs is…
Self-consistent calculations using the Perdew-Zunger self-interaction correction (PZ-SIC) to local density and gradient dependent energy functionals are presented for the binding energy and equilibrium geometry of small molecules as well as…
We propose a method to obtain an improved Hamiltonian (action) for the Ising universality class in three dimensions. The improved Hamiltonian has suppressed leading corrections to scaling. It is obtained by tuning models with two coupling…
Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in…
The pairing interaction is one of the most important contribution of the residual interaction and then, it is of major importance for the study of many-body systems. One can get solutions of the pairing Hamiltonian throught the…
Similarity transformation of the Hubbard Hamiltonian using a Gutzwiller correlator leads to a non-Hermitian effective Hamiltonian, which can be expressed exactly in momentum-space representation, and contains three-body interactions. We…
The configuration interaction (CI) method for calculating the exact eigenstates of a quantum-mechanical few-body system is problematic when applied to particles interacting through contact forces. In dimensions higher than one the approach…