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The rapid development of two-dimensional (2D) materials has reshaped modern nanoscience, offering properties that differ fundamentally from their bulk counterparts. As experimental discovery accelerates, the need for reliable computational…

Exciton-exciton interactions are key to understanding non-linear optical and transport phenomena in van der Waals heterobilayers, which emerged as versatile platforms to study correlated electronic states. We present a combined…

The many-body mobility edge (MBME) in energy, which separates thermal states from many-body localization (MBL) states, is a critical yet controversial concept in MBL physics. Here we examine the quasiperiodic $t_1-t_2$ model that features a…

Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…

We use density functional theory (DFT) with a recently developed van der Waals density functional (vdW-DF) to study the adsorption of graphene on Al, Cu, Ag, Au, Pt, Pd, Co and Ni(111) surfaces. In constrast to the local density…

We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of…

DFT is a valuable tool for calculating adsorption energies toward designing materials for hydrogen storage. However, dispersion forces being absent from the theory, it remains unclear how the consideration of van der Waals (vdW)…

We utilize a multiscale modeling framework to study the effect of shape, size and ligand composition on the efficacy of binding of a ligand-coated-particle to a substrate functionalized with the target receptors. First, we show how…

We introduce a new computational method to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a…

Discrete diffusion models have recently shown great promise for modeling complex discrete data, with masked diffusion models (MDMs) offering a compelling trade-off between quality and generation speed. MDMs denoise by progressively…

Highly customizable interfaces created by van der Waals stacked 2D materials provide an extremely flexible opportunity for engineering and effectively controlling material properties. The atomic-thin nature and strong scalability of…

Dispersion interactions such as the van der Waals interaction between atoms or molecules derive from quantum fluctuations of the electromagnetic field and can be understood as the exchange of virtual photons between the interacting…

We theoretically consider temperature and density-dependent electron-phonon interaction induced many-body effects in the two-dimensional (2D) metallic carriers confined on the surface of the 3D topological insulator (e.g. Bi$_2$Se$_3$). We…

Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…

We calculate the properties of a graphene monolayer on the Ir(111) surface, using the model in which the periodicities of the two structures are assumed equal, instead of the observed slight mismatch which leads to a large superperiodic…

The packing behavior of powders is significantly influenced by various types of inter-particle attractive forces, including adhesion and non-bonded van der Waals forces [1, 2, 3, 4, 5, 6]. Alongside particle size and shape distributions,…

Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…

There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…

Halogenated aromatic molecules assemble on surfaces forming both hydrogen and halogen bonds. Even though these systems have been intensively studied on flat metal surfaces, high-index vicinal surfaces remain challenging, as they may induce…

We analyze the vibrational properties of diamondoid compounds via Raman spectroscopy. The compounds are interconnected with carbon-carbon single bonds that exhibit exceptionally large bond lengths up to 1.71 A. Attractive dispersion…