Related papers: Two-particle-correlations in a functional renormal…
We solve the nonequilibrium dynamical mean-field theory (DMFT) using matrix product states (MPS). This allows us to treat much larger bath sizes and by that reach substantially longer times (factor $\sim$ 2 -- 3) than with exact…
The density matrix renormalization group is one of the most powerful numerical methods for computing ground-state properties of two-dimensional (2D) quantum lattice systems. Here we show its finite-temperature extensions are also viable for…
Two-particle generalized susceptibilities and their irreducible vertex functions play a prominent role in the quantum many-body theory for correlated electron systems. They act as basic building blocks in the parquet formalism which…
We analyze the one-dimensional (1D) and the two-dimensional (2D) repulsive Hubbard models (HM) for densities slightly away from half-filling through the behavior of two central quantities of a system: the uniform charge and spin…
We examine the quality of the local self-energy approximation, applied here to models of multiple quantum impurities coupled to an electronic bath. The local self-energy is obtained by solving a single-impurity Anderson model in an…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
Quantitative prediction of electronic properties in correlated materials requires simulations without empirical truncations and parameters. We present a method to achieve this goal through a new ab initio formulation of dynamical mean-field…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
We derive a formula for the electric polarization of interacting insulators, expressed in terms of the full Green's and vertex functions. We exemplify this method in the half-filled ionic Hubbard model treated within dynamical mean field…
The dimerized one-dimensional Hubbard model is studied in the framework of lattice density-functional theory (LDFT). The single-particle density matrix gamma_{ij} with respect to the lattice sites is considered as basic variable. The…
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…
The channel-decomposed functional renormalization group (FRG) approach, most recently in the variant of truncated-unity-(TU-)FRG, has so far been used for various two-dimensional model systems. Yet, for many interesting material systems the…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
We propose an interaction flow scheme that sums up the perturbation expansion of many-particle systems by successively increasing the interaction strength. It combines the unbiasedness of renormalization group methods with the simplicity of…
We construct a new mean-field theory for quantum (spin-1/2) Heisenberg antiferromagnet in one (1D) and two (2D) dimensions using a Hartree-Fock decoupling of the four-point correlation functions. We show that the solution to the…
Estimating the local two-particle vertex functions, which are crucial for capturing the spatial fluctuation of the effective field beyond the single-site DMFT, is still challenging. In our previous work, we developed a computationally…
A scheme to incorporate non-local polarizations into the dynamical mean-field theory (DMFT) and a tailor-made way to determine the effective interaction for the DMFT are systematically investigated. Applying it to the two-dimensional…
We present a new method to calculate directly the one-particle self-energy of an impurity Anderson model with Wilson's numerical Renormalization Group method by writing this quantity as the ratio of two correlation functions. This way of…
The two-dimensional Hubbard model on the square lattice is studied in the presence of lattice distortions in the adiabatic approximation. The self energy is computed within perturbation theory up to second order, which provides a way for…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…