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Orbital differentiation is a common theme in multiorbital systems, yet a complete understanding of it is still missing. Here, we consider a minimal model for orbital differentiation in Hund metals with a highly accurate method: We use the…
The developments of quantum computing algorithms and experiments for atomic scale simulations have largely focused on quantum chemistry for molecules, while their application in condensed matter systems is scarcely explored. Here we present…
Machine learning opens new avenues for modelling correlated materials. Quantum embedding approaches, such as the dynamical mean-field theory (DMFT), provide corrections to first-principles calculations for strongly correlated materials,…
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…
The convergence to the self-consistency in the dynamical-mean-field-theory (DMFT) calculations for models of correlated electron systems can be significantly accelerated by using an appropriate mixing of hybridization functions which are…
We present a new methodology to solve the Anderson impurity model, in the context of dynamical mean-field theory, based on the exact diagonalization method. We propose a strategy to effectively refine the exact diagonalization solver by…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
This article presents novel numerical algorithms based on pseudodifferential operators for fast, direct, solution of the Helmholtz equation in 1D, 2D, and 3D inhomogeneous unbounded media. The proposed approach relies on an Operator Fourier…
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…
We study a proof-of-principle example of the recently proposed hybrid quantum-classical simulation of strongly correlated fermion models in the thermodynamic limit. In a "two-site" dynamical mean-field theory (DMFT) approach we reduce the…
Accurate and reliable algorithms to solve complex impurity problems are instrumental to a routine use of quantum embedding methods for material discovery. In this context, we employ an efficient selected configuration interaction impurity…
In this study, we introduce a novel implementation of density functional theory integrated with single-site dynamical mean-field theory to investigate the complex properties of strongly correlated materials. This comprehensive…
We develop a method for calculating the self-energy of a quantum impurity coupled to a continuous bath by stochastically generating a distribution of finite Anderson models that are solved by exact diagonalization, using the noninteracting…
A formalism is developed to treat magnetic impurities in a Mott-Hubbard antiferromagnetic insulator within a representation involving multiple orbitals per site. Impurity scattering of magnons is found to be strong when the number of…
We apply the dynamical mean field theory (DMFT) in the iterative perturbation theory(IPT) to doubly degenerate eg bands and triply degenerate tg bands on a simple cubic lattice and calculate the spectrum and optical conductivity in…
We report on a quantum-classical simulation of the single-band Hubbard model using two-site dynamical mean-field theory (DMFT). Our approach uses IBM's superconducting qubit chip to compute the zero-temperature impurity Green's function in…
We introduce a novel tensor network structure augmenting the well-established Tree Tensor Network representation of a quantum many-body wave function. The new structure satisfies the area law in high dimensions remaining efficiently…
Thermalizing and localized many-body quantum systems present two distinct dynamical phases of matter. Recently, the fate of a localized system coupled to a thermalizing system viewed as a quantum bath received significant theoretical and…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…