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Improving the understanding of strongly correlated quantum many body systems such as gases of interacting atoms or electrons is one of the most important challenges in modern condensed matter physics, materials research and chemistry.…
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…
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…
We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees…
Learning from data has led to a paradigm shift in computational materials science. In particular, it has been shown that neural networks can learn the potential energy surface and interatomic forces through examples, thus bypassing the…
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong…
This paper addresses different aspects of "coupled" model descriptions in computational electromagnetics. This includes domain decomposition, multiscale problems, multiple or hybrid discrete field formulation and multi-physics problems.…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
Electron pairing at low temperatures leads to superconductivity. A fundamental question is whether more complex states - characterized by order in four-electron composite objects, termed electron quadrupling or composite order - can exist…
Correlated electron molecular orbital (CEMO) materials host emergent electronic states built from molecular orbitals localized over clusters of transition metal ions, yet have historically been discovered sporadically and generally been…
Strongly correlated electrons on an Apollonian network are studied using the Hubbard model. Ground-state and thermodynamic properties, including specific heat, magnetic susceptibility, spin-spin correlation function, double occupancy and…
Reduced dimensionality and strong electronic correlations, which are among the most important ingredients for cupratelike high-Tc superconductivity, characterize also the physics of nickelate-based heterostructures. Starting from the…
The precise engineering of electromagnetic couplings is paramount for constructing scalable and highfidelity superconducting quantum processors. While essential for orchestrating qubit operations, these couplings also present significant…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
Understanding strongly correlated quantum many-body states is one of the most difficult challenges in modern physics. For example, there remain fundamental open questions on the phase diagram of the Hubbard model, which describes strongly…
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…
We present novel coupling schemes for partitioned multi-physics simulation that combine four important aspects for strongly coupled problems: implicit coupling per time step, fast and robust acceleration of the corresponding iterative…
Complexity in materials often arises from competing interactions at the atomic length scale. One such example are the strongly correlated heavy-fermion materials where the competition between Kondo screening and antiferromagnetic ordering…
Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…
Delafossites represent natural heterostructures which can host rather different electronic characteristics in their constituting layers. The design of novel heterostructure architectures highlighting the competition between such varying…