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LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the…
The magnetic properties of transition-like metals are discussed within the single site approximation, which is a picture to take into account electron correlations. The metal is described by two hybridized bands one of which includes…
The discovery of a superconducting dome in the proximity of the magnetic to paramagnetic transition in the electronic phase diagram of MnP as a function of hydrostatic pressure has renewed the interest in the magnetic properties of this…
A model for semimetals such as $EuB_6$, in which band overlaps are controlled by magnetic order, is presented and is solved in the dynamical mean field approximation. First order phase boundaries are computed by evaluating free energies of…
We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of…
The accurate description of the structural and thermodynamic properties of ferroelectrics has been one of the most remarkable achievements of Density Functional Theory (DFT). However, running large simulation cells with DFT is…
We implement the recently developed influence functional matrix product states approach as impurity solver in equilibrium and nonequilibrium dynamical mean field theory (DMFT) calculations of the single-band Hubbard model. The method yields…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
A combination of dynamical mean field theory and density functional theory, as implemented in Phys. Rev. B 81, 195107 (2010), is applied to both the early and late transition metal oxides. For fixed value of the local Coulomb repulsion,…
We have carried out a comparative study of the electronic specific heat and electronic structure of $\alpha$ and $\delta$-plutonium using dynmical mean field theory (DMFT). We use the perturbative T-matrix and fluctuating exchange (T-matrix…
Informative recent measurements on the heavy-fermion metal $\rm \beta-YbAlB_4$ performed with applied magnetic field and pressure as control parameters are analyzed with the goal of establishing a sound theoretical explanation for the…
First principles methods can provide insight into materials that is otherwise impossible to acquire. Density Functional Theory (DFT) has been the first principles method of choice for numerous applications, but it falls short of predicting…
Using first-principles calculations, the elastic constants, thermodynamic property and structural phase transition of rhenium diboride under pressure are investigated by means of the pseudopotential plane-waves method, as well as the effect…
We review recent results on the properties of materials with correlated electrons obtained within the LDA+DMFT approach, a combination of a conventional band structure approach based on the local density approximation (LDA) and the…
The optical properties have been studied using the dynamical mean-field theory (DMFT) on a disordered Hubbard model. Despite the fact that disorder turns a metal to an insulator in high dimensional correlated materials, we notice that it…
The correlated electronic structure of iron, cobalt and nickel is investigated within the dynamical mean-field theory formalism, using the newly developed full-potential LMTO-based LDA+DMFT code. Detailed analysis of the calculated electron…
We present first principles calculations of the dynamic susceptibility in strained and doped ferromagnetic MnBi using time-dependent density functional theory. In spite of being a metal, MnBi exhibits signatures of strong correlation and a…
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…
We present the first dynamical implementation of the combined GW and dynamical mean field scheme ("GW+DMFT") for first principles calculations of the electronic properties of correlated materials. The application to the ternary transition…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…