相关论文: A new hybrid LDA and Generalized Tight-Binding met…

We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…

A new scheme of first-principles computation for strongly correlated electron systems is proposed. This scheme starts from the local-density approximation (LDA) at high-energy band structure, while the low-energy effective Hamiltonian is…

We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…

High-$T_c$ superconductors with CuO$_2$ layers, manganites La$_{1-x}$Sr$_x$MnO$_3$, and cobaltites LaCoO$_3$ present several mysteries in their physical properties. Most of them are believed to come from the strongly-correlated nature of…

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…

We present recent theoretical results on superconductivity in correlated-electron systems, especially in the two-dimensional Hubbard model and the three-band d-p model. The mechanism of superconductivity in high-temperature superconductors…

An interacting lattice model describing the subspace spanned by a set of strongly-correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The…

The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…

We construct and apply an exchange-correlation functional for the one-dimensional Hubbard model. This functional has built into it the Luttinger-liquid and Mott-insulator correlations, present in the Hubbard model, in the same way in which…

We propose a new, alternative method for ab-initio calculations of the electronic structure of solids, which has been specifically adapted to treat many-body effects in a more rigorous way than many existing ab-initio methods. We start from…

We use maximally localized Wannier functions to construct tight-binding (TB) parameterizations for the e_g bands of LaMnO_3 based on first principles electronic structure calculations. We compare two different ways to represent the relevant…

Using the local spin-density approximation (LSDA) and the (non self-consistent) GW approach, the (quasi-particle) band structure is calculated for MnTe in zinc-blende geometry. Different parameters characterizing the electronic structure…

We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…

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…

The multielectron LDA+GTB approach has been developed to calculate electronic structure of strongly correlated cuprates. At low energies the effective Hamiltonian of the $t - t' - t" - {t_ \bot } - {J^ * } - {J_ \bot }$-model has been…

We present a method for calculating the electronic structure of correlated materials based on a truly first-principles LDA+U scheme. Recently we suggested how to calculate U from first-principles, using a method which we named constrained…

The last decade has seen a large increase in the number of electronic-structure calculations that involve adding a Hubbard term to the local density approximation band-structure Hamiltonian. The Hubbard term is then solved either at the…

We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…