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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…
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…
The Mixmaster solution to Einstein field equations was examined by C. Misner in an effort to better understand the dynamics of the early universe. We highlight the importance of the quantum version of this model for early universe. This…
We analyze the nature of Mott metal-insulator transition in multiorbital systems using dynamical mean-field theory (DMFT). The auxiliary multiorbital quantum impurity problem is solved using continuous time quantum Monte Carlo (CTQMC) and…
We propose a versatile strategy for numerical renormalization group solution of general channel-mixing Kondo and Anderson models beyond previous reach, opening the door toward broad applications in protocol non-perturbative machineries,…
The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method for correlated many-electron systems, which is being increasingly applied in lattice models, atoms, molecules, and solids. Here we introduce the theory and…
Multi-orbital quantum impurity models with general interaction and hybridization terms appear in a wide range of applications including embedding, quantum transport, and nanoscience. However, most quantum impurity solvers are restricted to…
We apply the diagrammatic Monte Carlo approach to three-dimensional Fermi-polaron systems with mass-imbalance, where an impurity interacts resonantly with a noninteracting Fermi sea whose atoms have a different mass. This method allows to…
Nonequilibrium dynamical mean-field theory (DMFT) solves correlated lattice models by obtaining their local correlation functions from an effective model consisting of a single impurity in a self-consistently determined bath. The recently…
Iteration limited model predictive control (MPC) can stabilize a feedback control system under sufficient conditions; this work explores combining a low iteration limit MPC with a high iteration limit MPC for mixed-integer quadratic…
Quantifying charge-state transition energy levels of impurities in semiconductors is critical to understanding and engineering their optoelectronic properties for applications ranging from solar photovoltaics to infrared lasers. While these…
We present a method for solving impurity models with electron-phonon coupling, which treats the phonons efficiently and without approximations. The algorithm is applied to the Holstein-Hubbard model in the dynamical mean field…
We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…
Near-term quantum processors are limited in terms of the number of qubits and gates they can afford. They nevertheless give unprecedented access to programmable quantum systems that can efficiently, although imperfectly, simulate quantum…
We propose to calculate spectral functions of quantum impurity models using the Time Evolving Block Decimation (TEBD) for Matrix Product States. The resolution of the spectral function is improved by a so-called linear prediction approach.…
Resonant inelastic X-ray scattering (RIXS) detects various types of high- and low-energy elementary excitations in correlated solids, and this tool will play an increasingly important role in investigations of time-dependent phenomena in…
In order to investigate the effects of nonmagnetic impurities in strongly correlated systems, Quantum Monte Carlo (QMC) simulations have been carried out for the doped two-dimensional Hubbard model with one nonmagnetic impurity. Using a…
The Mott transition in a multi-orbital Hubbard model involving subbands of different widths is studied within the dynamical mean field theory. Using the iterated perturbation theory for the quantum impurity problem it is shown that at low…
We present an impurity solver based on adaptively truncated Hilbert spaces. The solver is particularly suitable for dynamical mean-field theory in circumstances where quantum Monte Carlo approaches are ineffective. It exploits the sparsity…
The goal of this paper is to provide an intuitive and useful tool for analyzing the impurity bound state problem. We develop a semiclassical approach and apply it to an impurity in two dimensional systems with parabolic or Dirac like bands.…