Related papers: Explicit inclusion of electronic correlation effec…
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…
Ultrafast irradiation of correlated electronic systems triggers complex dynamics involving quasi-particle excitations, doublons, charge carriers, and spin fluctuations. To describe these effects, we develop an efficient non-equilibrium…
The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this…
Optimally-shaped electromagnetic fields have the capacity to coherently control the dynamics of quantum systems and thus offer a promising means for controlling molecular transformations relevant to chemical, biological, and materials…
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-reference picture fails. To overcome this…
The quantum dynamics of electron-nuclear systems is analyzed from the perspective of the exact factorization of the wavefunction, with the aim of defining gauge invariant equations of motion for both the nuclei and the electrons. For pure…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…
We present a way of partly reincorporate the effects of the localized bonding electrons on the dynamics of their itinerant counterparts in Hubbard-like Hamiltonians. This is done by relaxing the constraint that the former should be entirely…
Ultrafast optical techniques allow to study ultrafast molecular dynamics involving both nuclear and electronic motion.To support interpretation, theoretical approaches are needed that can describe both the nuclear and electron…
We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…
We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical space at mean-field cost. The…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
We propose a systematic approach to the systems of correlated electrons, the so-called $\mathbf{k}$-DE-GWF method, based on reciprocal-space ($\mathbf{k}$-resolved) diagrammatic expansion of the variational Gutzwiller-type wave function for…
The two-dimensional Hubbard model is studied using the variational quantum Monte Carlo technique with Gutzwiller-type variational wave functions. In addition to the simple one-site correlated Gutzwiller wave function, we use a form with…
In this paper I give a detailed account of an ab initio methodology for describing strong electronic correlations in nanoscale devices hosting transition metal atoms with open $d$- or $f$-shells. The method combines Kohn-Sham Density…
Warm dense matter (WDM) -- an exotic state of highly compressed matter -- has attracted high interest in recent years in astrophysics and for dense laboratory systems. At the same time, this state is extremely difficult to treat…
We discuss the problem of gauge fixing for strongly correlated electrons coupled to quantum light, described by projected low-energy models such as those obtained within tight-binding methods. Drawing from recent results in the field of…
A practical experimental scheme for a quantum simulator of strongly correlated electrons is proposed. Our scheme employs electrons confined in a two dimensional electron gas in a GaAs/AlGaAs heterojunction. Two surface acoustic waves are…
Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications…