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We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
We report the electronic properties of two-dimensional systems made of graphene nanoribbons which are patterned with ad-atoms in two separated regions. Due to the extra electronic confinement induced by the presence of the impurities, we…
The degeneracy of two-phase disordered microstructures consistent with a specified correlation function is analyzed by mapping it to a ground-state degeneracy. We determine for the first time the associated density of states via a Monte…
Adequate characterization of two-dimensional materials with low energy barriers for impurity adsorption is key for advancing applications based on catalysis, sensing, and surface functionalization. However, first-principles methods, such as…
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more…
A detailed computational analysis has been performed, considering copper atomic contacts that are exposed directly to water molecules, hydroxyl groups, and monatomic as well as molecular hydrogen and oxygen species. The optimized physical…
Besides the chemical constituents, it is the lattice geometry that controls the most important material properties. In many interesting compounds, the arrangement of elements leads to pronounced anisotropies, which reflect into a varying…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
We study quantum corrections to conductivity in a 2D system with a smooth random potential and strong spin-orbit splitting of the spectrum. We show that the interference correction is positive and down to the very low temperature can exceed…
We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…
While electron microscopy offers crucial atomic-resolution insights into structure-property relationships, radiation damage severely limits its use on beam-sensitive materials like proteins and 2D materials. To overcome this challenge, we…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
We review recently introduced numerical methods for the unbiased detection of the order parameter and/or dominant correlations, in many-body interacting systems, by using reduced density matrices. Most of the paper is devoted to the…
Accurate modeling of transition metal-containing compounds is of great interest due to their wide-ranging and significant applications. These systems present several challenges from an electronic structure perspective, including significant…
Van der Waals layered and 2D materials constitute an extraordinary playground for condensed matter physics, since the strong confinement of wavefunctions to two dimensions supports a diverse set of correlated phenomena. By creating…
Two-dimensional electronic spectroscopy (2DES) is one of the most powerful spectroscopic techniques, capable of attaining a nearly complete picture of a quantum system including its couplings, quantum coherence properties and its real-time…
Mott physics - the interplay between itinerancy and localization of electrons - is undergoing a paradigm shift from the binary "bandwidth - filling" tuning framework to an intertwining of geometric, topological, and fractionalized degrees…
We present systematic ab initio calculations of the charge carrier correlations between adjacent layers of two-dimensional materials in the presence of both charged impurity and strain disorder potentials using the examples of monolayer and…
The role of inhomegeneity in determining the properties of correlated electron systems is poorly understood because of the dearth of structural probes of disorder at the nanoscale. Advances in both neutron and x-ray scattering…
We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated molecular systems (EA/IP-MR-ADC). Following our recent work on…