Related papers: Method for calculating the electronic structure of…
In this study, we present a systematic comparison of various approaches within the constrained random-phase approximation (cRPA) for calculating the Coulomb interaction parameter $U$. While defining the correlated space is straightforward…
We report a series of electronic structure calculations for CrN using different exchange correlation potentials: PBE, LDA+$U$, the Tran-Blaha modified Becke-Johnson, and hybrid functionals. In every case, our calculations show that the…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…
The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the…
The problem of importance of strong correlations for the electronic structure, transport and magnetic properties of half--metallic ferromagnetic CrO_2 is addressed by performing density functional electronic structure calculations in the…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that…
A novel approach to electronic correlations in magnetic crystals which takes into account a dynamical many-body effects is present. In order to to find a frequency dependence of the electron self energy, an effective quantum-impurity…
We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…
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 provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…
LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAOs). Leveraging a localized resolution of identity…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
The electronic structure of the monoclinic structure of Fe$_3$O$_4$ is studied using both the local density approximation (LDA) and the LDA+$U$. The LDA gives only a small charge disproportionation, thus excluding that the structural…
We present the results of calculations for Pu and Am performed using an implementation of self-consistent relativistic GW method. The key feature of our scheme is to evaluate polarizability and self-energy in real space and Matsubara's…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field…
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…
While LDA+U method is well established for strongly correlated materials with well localized orbitals, its application to weakly correlated metals is questionable. By extending the LDA Stoner approach onto LDA+U, we show that LDA+U enhances…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…