Related papers: Dynamical Mean Field Theory, Model Hamiltonians an…
We present a study of the attractive Hubbard model based on the dynamical mean field theory (DMFT) combined with the numerical renormalization group (NRG). For this study the NRG method is extended to deal with self-consistent solutions of…
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…
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…
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…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
Using dynamical mean-field theory (DMFT) we study a simplified model for heterostructures involving superconductors. The system is driven out-of-equilibrium by a voltage bias, imposed as an imbalance of chemical potential at the interface.…
Dynamical mean-field theory (DMFT) is a cornerstone technique for studying strongly correlated electronic systems. However, each DMFT step is computationally demanding, and many iterations can be required to achieve convergence. Here, we…
The dynamical fluctuations in approaches such as dynamical mean-field theory (DMFT) allow for the self-consistent optimization of a local fragment, hybridized with a true correlated environment. We show that these correlated environmental…
Including on-site electronic interactions described by the multi-orbital Hubbard model we study the correlation effects in the electronic structure of bulk palladium. We use a combined density functional and dynamical mean field theory,…
The dynamical mean-field theory together with the non-crossing approximation is used to set up a novel scheme to study the electronic structure of strongly correlated electron systems. The non-interacting band structure is obtained from a…
We propose a simple and efficient method to calculate the electronic self-energy in dynamical mean-field theory (DMFT), addressing a numerical instability often encountered when solving the Dyson equation. Our approach formulates the Dyson…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
For technical applications thermoelectric materials with a high figure of merit are desirable, and strongly correlated electron systems are very promising in this respect. Since effects of bandstructure_and_ electronic correlations play an…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly…
We investigate the thermoelectric response of correlated electron systems near the density driven Mott transition using the dynamical mean field theory.
We use the dynamical mean field theory to develop a systematic and computationally tractable method for studying electron-phonon interactions in systems with arbitrary electronic correlations. The method is formulated as an adiabatic…
We investigate the Mott transition using a cluster extension of dynamical mean field theory (DMFT). In the absence of frustration we find no evidence for a finite temperature Mott transition. Instead, in a frustrated model, we observe…