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Quantum machines are among the most promising technologies expected to provide significant improvements in the following years. However, bridging the gap between real-world applications and their implementation on quantum hardware is still…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
We study the Hubbard model at half band-filling on a Bethe lattice with infinite coordination number in the paramagnetic insulating phase at zero temperature. We use the dynamical mean-field theory (DMFT) mapping to a single-impurity…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
A simple and very flexible variational approach to the out-of-equilibrium quantum dynamics in strongly correlated electron systems is introduced through a time-dependent Gutzwiller wavefunction. As an application, we study the simple case…
Generalized Hydrodynamics (GHD) has recently been devised as a method to solve the dynamics of integrable quantum many-body systems beyond the mean-field approximation. In its original form, a major limitation is the inability to predict…
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a…
We introduce a dynamical lattice regulator for Euclidean quantum field theories on a fixed hypercubic graph $\Lambda\simeq\mathbb{Z}^d$, in which the embedding $x:\Lambda\to\mathbb{R}^d$ is promoted to a dynamical field and integrated over…
In a recent paper we presented a linear scaling Kohn-Sham density functional theory (DFT) code based on Daubechies wavelets, where a minimal set of localized support functions is optimized in situ and therefore adapted to the chemical…
Extensions of dynamical-mean-field-theory (DMFT) make use of quantum impurity models as non-perturbative and exactly solvable reference systems which are essential to treat the strong electronic correlations. Through the introduction of…
We develop a truncated Hamiltonian method to investigate the dynamics of the $(1+1)d~\phi^4$ theory following quantum quenches. The results are compared to two different semi-classical approaches, the self-consistent Gaussian approximation…
We review recent developments in the theory of interacting quantum many-particle systems that are not in equilibrium. We focus mainly on the nonequilibrium generalizations of the flow equation approach and of dynamical mean-field theory…
Nonadiabatic effects in chemical reaction at metal surfaces, due to excitation of electron-hole pairs, stand at the frontier of the studies of gas-surface reaction dynamics. However, the first principles description of electronic excitation…
A quantitative and predictive theory of quantum light-matter interactions in ultra thin materials involves several fundamental challenges. Any realistic model must simultaneously account for the ultra-confined plasmonic modes and their…
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, for which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to the…
Quantum decoherence is the disappearance of simple phase relations within a discrete quantum system as a result of interactions with an environment. For many applications, the question is not necessarily how to avoid (inevitable)…
We generalize the dynamical-mean field (DMFT) approximation by including into the DMFT equations some length scale via a momentum dependent ``external'' self-energy S(k). This external self-energy describes non-local dynamical correlations…
Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…
Electronic correlated systems are often well described by dynamical mean field theory (DMFT). While DMFT studies have mainly focused hitherto on one-particle properties, valuable information is also enclosed into local two-particle Green's…
Statistical mechanics is founded on the assumption that all accessible configurations of a system are equally likely. This requires dynamics that explore all states over time, known as ergodic dynamics. In isolated quantum systems, however,…