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We propose a hybrid quantum-classical eigensolver to address the computational challenges of simulating strongly correlated quantum many-body systems, where the exponential growth of the Hilbert space and extensive entanglement render…
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key…
The formalism for exactly calculating the retarded and advanced Green's functions of strongly correlated lattice models in a uniform electric field is derived within dynamical mean-field theory. To illustrate the method, we solve for the…
In this paper a fast impurity solver is proposed for dynamical mean field theory (DMFT) based on a decoupling of the equations of motion for the impurity Greens function. The resulting integral equations are solved efficiently with a method…
Simulating the dynamics of quantum impurity models remains a fundamental challenge due to the complex memory effects that arise from system-environment interactions. Of particular interest are two-time correlation functions of an impurity,…
We present an implementation of the hybridization expansion impurity solver which employs sparse matrix exact-diagonalization techniques to compute the time evolution of the local Hamiltonian. This method avoids computationally expensive…
We present a numerical method for the study of correlated quantum impurity problems out of equilibrium, which is particularly suited to address steady state properties within Dynamical Mean Field Theory. The approach, recently introduced in…
Using an imaginary-time matrix-product state (MPS) based quantum impurity solver we perform a realistic dynamical mean-field theory (DMFT) calculation combined with density functional theory (DFT) for Sr$_2$RuO$_4$. We take the full…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…
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…
We present a realistic study for electronic and magnetic properties in dilute magnetic semiconductor (Ga,Mn)As. A multi-orbital Haldane-Anderson model parameterized by density-functional calculations is presented and solved with the…
Generalized quantum impurity models -- which feature a few localized and strongly-correlated degrees of freedom coupled to itinerant conduction electrons -- describe diverse physical systems, from magnetic moments in metals to…
Hybrid approaches that combine data-driven learning with physics-based insight have shown promise for improving the reliability of industrial condition monitoring. This work develops a hybrid condition monitoring framework that integrates…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
Quantum computers use quantum mechanical phenomena to perform conventionally intractable calculations for specific problems. Despite being universal machines, quantum computers are not expected to replace classical computers, but rather, to…
Fully implicit timestepping methods have several potential advantages for atmosphere/ocean simulation. First, being unconditionally stable, they degrade more gracefully as the Courant number increases, typically requiring more solver…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
The Grassmann time-evolving matrix product operator method has shown great potential as a general-purpose quantum impurity solver, as its numerical errors can be well-controlled and it is flexible to be applied on both the imaginary- and…
This study concerns the efficiency of time-spectral methods for numerical solution of differential equations. It is found that the time-spectral method GWRM demonstrates insensitivity to stiffness and chaoticity due to the implicit nature…
We present a general variational principle for the dynamics of impurity particles immersed in a quantum-mechanical medium. By working within the Heisenberg picture and constructing approximate time-dependent impurity operators, we can take…