Related papers: Self-interaction correction in the LDA+U method
Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the…
We provide a straightforward and efficient procedure to combine LDA+U total energy functional with the full potential linearized augmented plane wave method. A detailed derivation of the LDA+U Kohn-Sham type equations is presented for the…
Combining the density functional theory (DFT) and the Gutzwiller variational approach, a LDA+Gutzwiller method is developed to treat the correlated electron systems from {\it ab-initio}. All variational parameters are self-consistently…
First-principles calculations within the Local Density Approximation (LDA) or Generalized Gradient Approximation (GGA), though very successful, are known to underestimate redox potentials, such as those at which lithium intercalates in…
In effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, which results in important deviations from the ideal Koopmans…
To accurately describe the energetics of transition metal systems, density functional approximations (DFAs) must provide a balanced description of s- and d- electrons. One measure of this is the sd transfer error, which has previously been…
A general reformulation of the exchange energy of $5f$-shell is applied in the analysis of the magnetic structure of various actinides compounds in the framework of LDA+U method. The calculations are performed in an efficient scheme with…
DFT+U provides a convenient, cost-effective correction for the self-interaction error (SIE) that arises when describing correlated electronic states using conventional approximate density functional theory (DFT). The success of a DFT+U(+J)…
Calculations of various corrections to the g factor of Li-like ions are presented, which result in a significant improvement of the theoretical accuracy in the region Z = 6-92. The configuration-interaction Dirac-Fock method is employed for…
The LDA-1/2 method for self-energy correction is a powerful tool for calculating accurate band structures of semiconductors, while keeping the computational load as low as standard LDA. Nevertheless, controversies remain regarding the…
A recently proposed extension of the interaction flow method is applied to exemplary cases of selected physical and methodical parameters for the two-dimensional Hubbard model away from half-filling and perfect nesting. In this scheme, the…
We describe the behavior of the Perdew-Zunger self-interaction-corrected local density approximation (SIC-LDA) functional when implemented in a plane-wave pseudopotential formalism with Wannier functions. Prototypical semiconductors and…
Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…
The Gutzwiller technique has long been known as a method to include correlations in electronic structure calculations. Here we implement an ab-initio Gutzwiller+LDA calculation, and apply it to a classic problem, the ferromagnetism of bulk…
In this article we introduce a generalization of the popular DFT+U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for…
Effects of electron correlation on the electronic structure and magnetic properties of the Gd(0001) surface are investigated using of the full-potential linearized augmented plane wave implementation of correlated band theory ("LDA+U"). The…
We unify the Perdew-Zunger self-interaction correction (PZSIC) to approximate density functional theory (DFT), the Hubbard correction DFT+U, and Rung 3.5 functionals within the Adiabatic Projection formalism. We modify the Kohn-Sham…
We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…
The most widely-used density functionals for the exchange-correlation energy are inexact for one-electron systems. Their self-interaction errors can be severe in some applications. The problem is not only to correct the self-interaction…
In this paper we have investigated the electronic properties of Fe(OH)2 hydroxide by using the LSDA+U as well as the generalized gradient approximation. Our calculations for the iron-hydroxide show that the LSDA results are greatly at…