The LDA+DMFT Approach to Materials with Strong Electronic Correlations

The electronic properties of paramagnetic V_2O_3 are investigated by the ab-initio computational scheme LDA+DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-field theory (DMFT) and uses numerically exact quantum Monte Carlo simulations (QMC) to solve the effective Anderson impurity model of DMFT. Starting with the crystal structure of metallic V_2O_3 and insulating (V_{0.962}Cr_{0.038})_2O_3 we find a Mott-Hubbard metal-insulator-like ...

We have calculated ground state properties and excitation spectra for Ce metal with the {\it ab initio} computational scheme combining local density approximation and dynamical mean-field theory (LDA+DMFT). We considered all electronic states, i.e. correlated f-states and non-correlated s-, p- and d-states. The strong local correlations (Coulomb interaction) among the f-states lead to typical many-body resonances in the partial f-density, such as lower and upper Hubbard band....

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in the LDA part, which makes it possible to be applied to large systems. The full loop self consistency of the charge density has been reached in our implementation which allows us to compute the total energy related properties. The procedure of...

A versatile method for combining density functional theory (DFT) in the local density approximation (LDA) with dynamical mean-field theory (DMFT) is presented. Starting from a general basis-independent formulation, we use Wannier functions as an interface between the two theories. These functions are used for the physical purpose of identifying the correlated orbitals in a specific material, and also for the more technical purpose of interfacing DMFT with different kinds of b...

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 able to treat both strongly correlated insulators and metals. Several interfaces between LDA and DMFT have been used, such as (N-th order) Linear Muffin Tin Orbitals or Maximally localized Wannier Functions. Such schemes are however either com...

We study structurally-triggered metal-insulator transition in CaCu$_3$Fe$_4$O$_{12}$ by means of local density approximation (LDA) +$U$ and LDA+dynamical mean-field theory (DMFT). The ferrimagnetic insulating phase is essentially the same within both approaches. While LDA+$U$ describes the metal-insulator transition as a Peierls-like instability driven by Fermi surface nesting in the magnetically ordered phase, LDA+DMFT allows also the site-selective Mott transition without m...

We present parameter-free LDA+DMFT (local density approximation + dynamical mean field theory) results for the many-body spectra of cubic SrVO3 and orthorhombic CaVO3. Both systems are found to be strongly correlated metals, but not on the verge of a metal-insulator transition. In spite of the considerably smaller V-O-V bond angle in CaVO3 the LDA+DMFT spectra of the two systems for energies E<E_F are very similar, their quasiparticle parts being almost identical. The calcula...

LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated paramagnetic metallic and Mott insulating phase of V_2O_3. The self-consistent DMFT equations are solved by quantum Monte Carlo simulations. Room temperature calculations provide direct comparison with experiment. They show a significant increase o...

We implemented the charge self-consistent combination of Density Functional Theory and Dynamical Mean Field Theory (DMFT) in two full-potential methods, the Augmented Plane Wave and the Linear Muffin-Tin Orbital methods. We categorize the commonly used projection methods in terms of the causality of the resulting DMFT equations and the amount of partial spectral weight retained. The detailed flow of the Dynamical Mean Field algorithm is described, including the computation of...

Based on recent experiments, we describe the Mott insulating, but undimerized state of $TiOCl$ using the local-density approximation combined with multi-orbital dynamical mean field theory (LDA+DMFT) for this $3d^{1}$ system.Good agreement with the high estimated value of the superexchange is obtained. The possibility of an electron-doped insulator-metal transition in $TiOCl$ is investigated in this scheme and a Mott-Hubbard transition with a jump in carrier density {\it insi...