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We develop nonequilibrium auxiliary quantum master equation dual boson method (aux-DB), and argue that it presents a convenient way to describe steady states of correlated impurity models (such as single molecule optoelectronic devices)…
We introduce auxiliary quantum master equation - dual fermion approach (QME-DF) and argue that it presents a convenient way to describe steady-states of correlated impurity systems. The combined scheme yields an expansion around a reference…
Precise radial velocity measurements have led to the discovery of ~100 extrasolar planetary systems. We investigate the uncertainty in the orbital solutions that have been fit to these observations. Understanding these uncertainties will…
We present a quantum impurity solver based on a pseudo-particle framework, which combines diagrammatic resummations for a three-point vertex with diagrammatic Monte Carlo sampling of a four-point vertex. This recently proposed approach [A.…
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…
We present a solver for correlated impurity problems out of equilibrium based on a combination of the so-called auxiliary master equation approach (AMEA) and the configuration interaction expansion. Within AMEA one maps the original…
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…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
We propose a systematic approach to the non-equilibrium dynamics of strongly interacting many-body quantum systems, building upon the standard perturbative expansion in the Coulomb interaction. High order series are derived from the Keldysh…
We introduce a neural network impurity solver for real-frequency DMFT that employs a multihead cross-attention mechanism to map hybridization functions to spectral functions, conditioned on impurity parameters. Trained on high-quality MPS…
We propose an out-of-equilibrium impurity model for the dynamical mean-field description of the Hubbard model driven by a finite electric field. The out-of-equilibrium impurity environment is represented by a collection of equilibrium…
The development of polynomial cost solvers for correlated quantum impurity models, with controllable errors, is a central challenge in quantum many-body physics, where these models find applications ranging from nano-science to the…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
We study the two band degenerate Hubbard model using the Fluctuation Exchange approximation (FLEX) method and compare the results with Quantum Monte-Carlo calculations. Both the self-consistent and the non-self-consistent versions of the…
The LDA+DMFT approach merges conventional band structure theory in the local density approximation (LDA) with a state-of-the-art many-body technique, the dynamical mean-field theory (DMFT). This new computational scheme has recently become…
An impurity solver for the dynamical mean field (DMFT) study of the Mott insulators is proposed, which is based on the second order perturbation of the hybridization function. After carefully benchmarking it with Quantum Monte Carlo results…
We present a tensor network especially suited for multi-orbital Anderson impurity models and as an impurity solver for multi-orbital dynamical mean-field theory (DMFT). The solver works directly on the real-frequency axis and yields very…
Hybrid quantum-classical embedding methods for correlated materials simulations provide a path towards potential quantum advantage. However, the required quantum resources arising from the multi-band nature of $d$ and $f$ electron materials…
Within the recently introduced auxiliary master equation approach it is possible to address steady state properties of strongly correlated impurity models, small molecules or clusters efficiently and with high accuracy. It is particularly…
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…