Related papers: Electronic correlations and dynamical screening wi…
The concept of electronic correlations plays an important role in modern condensed matter physics. It refers to interaction effects which cannot be explained within a static mean-field picture as provided by Hartree-Fock theory. Electronic…
We investigate magnetic and charge correlations in graphene by using the formulation of extended dynamical mean-field theory (E-DMFT) for two-sublattice systems. First, we map the average non-local interaction onto the effective static…
Examining phase stabilities and phase equilibria in strongly correlated materials asks for a next level in the many-body extensions to the local-density approximation (LDA) beyond mainly spectroscopic assessments. Here we put the…
We present a formalism for strongly correlated electrons systems which consists in a local approximation of the dynamical three-leg interaction vertex. This vertex is self-consistently computed with a quantum impurity model with dynamical…
The rapid progress of electron spin resonance scanning tunneling microscopy experiments has enabled the manipulation of individual adsorbate spin states physisorbed on ultrathin oxide layers supported on metal substrates. Electron resonance…
We present an efficient and accurate method for calculating electronic structure and related properties of random alloys with a proper treatment of local environment effects. The method is a generalization of the locally self-consistent…
Dynamical mean-field theory (DMFT) is a non-perturbative technique for the investigation of correlated electron systems. Its combination with the local density approximation (LDA) has recently led to a material-specific computational scheme…
We consider a doped Mott insulator in the large dimensionality limit within both the recently developed Extremely Correlated Fermi Liquid (ECFL) theory and the Dynamical Mean-Field Theory (DMFT). We show that the general structure of the…
We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower cost. We…
We consider the thermodynamic consistency of the charge response function in the (extended) Hubbard model. In DMFT, thermodynamic consistency is preserved. We prove that the static, homogeneous DMFT susceptibility is consistent as long as…
Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…
Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electrostatic potential representing the environment. This potential…
The use of effective local Coulomb interactions that are dynamical, that is, frequency-dependent, is an efficient tool to describe the effect of long-range Coulomb interactions and screening thereof in solids. The dynamical character of the…
We carry out a first-principles atomistic study of the electronic mechanisms of ligand binding and discrimination in the myoglobin protein. Electronic correlation effects are taken into account using one of the most advanced methods…
Quantitative descriptions of strongly correlated materials pose a considerable challenge in condensed matter physics and chemistry. A promising approach to address this problem is quantum embedding methods. In particular, the dynamical…
Strongly correlated systems containing d/f-electrons present a challenge to conventional density functional theory (DFT), such as the widely used local density approximation (LDA) or generalized gradient approximation (GGA). In this work,…
The LDA+DMFT approach merges conventional band structure theory in the local density approximation (LDA) with a state-of-the-art many-body technique, the dynamical mean-field theory (DMFT). This new computational scheme has recently become…
We present the combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT) for computing the electron transmission through two-terminals nanoscale devices. The method is then applied to metallic junctions…
By means of Dynamical Mean-Field Theory we investigate the spin response function of a model for correlated materials with d- or f-electrons hybridized with more delocalized ligand orbitals. We point out the existence of two different…
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…