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We introduce a representation of electron operators as a product of a spin-carry ing fermion and of a phase variable dual to the total charge (slave quantum rotor). Based on this representation, a new method is proposed for solving…
In this thesis we study the strongly-correlated-electron physics of the longstanding H-Tc-superconductivity problem using a non-perturbative method, the Dynamical Mean Field Theory (DMFT), capable to go beyond standard perturbation-theory…
We discuss a generalization of the dynamical mean field theory (DMFT) for strongly correlated systems close to a Mott transition based on a systematic approximation of the fully irreducible four-point vertex. It is an atomic-limit…
Describing a quantum impurity coupled to one or more non-interacting fermionic reservoirs is a paradigmatic problem in quantum many-body physics. While historically the focus has been on the equilibrium properties of the impurity-reservoir…
An investigation is presented of the utility of semiclassical approximations for solving the quantum-impurity problems arising in the dynamical-mean-field approach to the correlated-electron models. The method is based on performing a exact…
This work introduces a data-driven, non-intrusive reduced-order modeling (ROM) framework that leverages Optimal Transport (OT) for multi-fidelity and parametric problems in two-phase flows modelling. Building upon the success of…
We introduce a new paradigm for immersed finite element and isogeometric methods based on interpolating function spaces from an unfitted background mesh into Lagrange finite element spaces defined on a foreground mesh that captures the…
Dynamical mean-field theory (DMFT) is one of the most widely used theoretical methods for electronic structure calculations, providing self-consistent solutions even in low-temperature regimes, which are exact in the limit of infinite…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
We propose a fast impurity solver for the general quantum impurity model based on the perturbation theory around the atomic limit, which can be used in combination with the local density approximation (LDA) and the dynamical mean field…
Site-occupation embedding theory (SOET) is an alternative formulation of density-functional theory (DFT) for model Hamiltonians where the fully-interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting…
The dual fermion (DF) method allows for calculating corrections due to non-local correlations relative to an effective impurity model. Choosing the impurity as that of a dynamical mean field theory (DMFT) solution at self-consistency is…
Flux reconstruction provides a framework for solving partial differential equations in which functions are discontinuously approximated within elements. Typically, this is done by using polynomials. Here, the use of radial basis functions…
Classical density-functional theory provides an efficient alternative to molecular dynamics simulations for understanding the equilibrium properties of inhomogeneous fluids. However, application of density-functional theory to multi-site…
In this comparative study we benchmark a recently developed non-adiabatic exchange-correlation potential within time-dependent density functional theory (TDDFT) (Phys.\ Rev.\ Lett.\ {\bf 120}, 157701 (2018)) by (a) validating the transient…
Extended dynamical mean-field theory (EDMFT) is insufficient to describe non-local effects in strongly correlated systems, since corrections to the mean-field solution are generally large. We present an efficient scheme for the construction…
We propose that a combination of the semiclassical approximation with Monte Carlo simulations can be an efficient and reliable impurity solver for dynamical mean field theory equations and their cluster extensions with large cluster sizes.…
We extend a previously proposed rotation and truncation scheme to optimize quantum Anderson impurity calculations with exact diagonalization [PRB 90, 085102 (2014)] to density-matrix renormalization group (DMRG) calculations. The method…
We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. In contrast to brute force DFT, our approach requires only the equilibrium density profile of the small particles…
The mapping of steady-state nonequilibrium dynamical mean-field theory from the lattice to the impurity is described in detail. Our focus is on the case with current flow under a constant dc electric field of arbitrary magnitude. In…