Related papers: Fork Tensor Product States - Efficient Three Orbit…

We present improvements of a recently introduced numerical method [Arrigoni etal, Phys. Rev. Lett. 110, 086403 (2013)] to compute steady state properties of strongly correlated electronic systems out of equilibrium. The method can be…

The diagramatic Monte Carlo method has so far been primarily used in connection with the weak coupling expansion. Here we show that the strong coupling expansion offers a significant advantage: it can be efficiently implemented on both the…

We derive an exact mapping from the action of nonequilibrium dynamical mean-field theory (DMFT) to a single-impurity Anderson model (SIAM) with time-dependent parameters, which can be solved numerically by exact diagonalization. The…

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…

We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…

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…

For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…

Classical density functional theory (DFT) of fluids is a valuable tool to analyze inhomogeneous fluids. However, few numerical solution algorithms for three-dimensional systems exist. Here we present an efficient numerical scheme for fluids…

We introduce real-time density matrix embedding theory (DMET), a dynamical quantum embedding theory for computing non-equilibrium electron dynamics in strongly correlated systems. As in the previously developed static DMET, real-time DMET…

Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…

The widely used density matrix renormalization group (DRMG) method often fails to converge in systems with multiple length scales, such as lattice discretizations of continuum models and dilute or weakly doped lattice models. The local…

We present a quantum embedding methodology to resolve the Anderson impurity model in the context of dynamical mean-field theory, based on an extended exact diagonalization method. Our method provides a maximally localized quantum impurity…

Using tensor network states to unravel the physics of quantum spin liquids in minimal, yet generic microscopic spin or electronic models remains notoriously challenging. A prominent open question concerns the nature of the insulating ground…

An emergent and promising tensor-network-based impurity solver is to represent the path integral as a matrix product state, where the bath is analytically integrated out using Feynman-Vernon influence functional. Here we present an approach…

Accurately modeling compounds with partially filled $d$ and $f$ shells remains a hard challenge for density-functional theory, due to large self-interaction errors stemming from local or semi-local exchange-correlation functionals. Hubbard…

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…

Dynamical mean-field theory (DMFT) is one of the most widely-used methods to treat accurately electron correlation effects in ab-initio real material calculations. Many modern large-scale implementations of DMFT in electronic structure…

We present a very efficient solver for the general Anderson impurity problem. It is based on the perturbation around a solution obtained from exact diagonalization using a small number of bath sites. We formulate a perturbation theory which…

Recently solvers for the Anderson impurity model (AIM) working directly on the real-frequency axis have gained much interest. A simple and yet frequently used impurity solver is exact diagonalization (ED), which is based on a discretization…

We develop a computationally and numerically efficient method to calculate binding energies and corresponding wave functions of quantum mechanical three-body problems in low dimensions. Our approach exploits the tensor structure of the…