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An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…
Matter at intermediate baryon densities and low temperatures is notoriously hard to tackle theoretically. Whereas lattice methods cannot cover more than rather small densities, perturbative methods are only applicable at much higher…
Quantum cluster theories are a set of approaches for the theory of correlated and disordered lattice systems, which treat correlations within the cluster explicitly, and correlations at longer length scales either perturbatively or within a…
Ab initio calculations of cadmium chalcogenide nanoclusters with terminating groups (H, O, N, and C atoms bound to the surface sulfur) are considered as a simulation for the species produced in typical synthesis of bio-conjugates with…
In this work, the most stable structures of Pt5V clusters are investigated using the successive growth algorithm (SCG) in conjunction with density functional theory (DFT) calculations. The resulting structures are evaluated by various…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
A quantitative first-principles description of complex substitutional materials like alloys is challenging due to the vast number of configurations and the high computational cost of solving the quantum-mechanical problem. Therefore,…
These notes contain an introduction to the theory of complex semisimple quantum groups. Our main aim is to discuss the classification of irreducible Harish-Chandra modules for these quantum groups, following Joseph and Letzter. Along the…
Analytical Hartree-Fock gradients with respect to the cell parameter have been implemented in the electronic structure code CRYSTAL, for the case of one and two-dimensional periodicity. As in most molecular codes, Gaussian type orbitals are…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
The atomic cluster expansion (ACE) efficiently parameterizes complex energy surfaces of pure elements and alloys. Due to the local nature of the many-body basis, ACE is inherently local or semilocal for graph ACE. Here, we employ…
With inspiration from Random Forests (RF) in the context of classification, a new clustering ensemble method---Cluster Forests (CF) is proposed. Geometrically, CF randomly probes a high-dimensional data cloud to obtain "good local…
Flat-space physics is highly constrained by basic principles such as Lorentz invariance, locality, unitarity and causality. This is neatly seen in the structure of scattering amplitudes. For processes occurring in an expanding background we…
Small lanthanide clusters have interesting magnetic properties, but their structures are unknown. We have identified the structures of small terbium cluster cations Tb (n = 5-9) in the gas phase, by analysis of their vibrational spectra.…
High-resolution spectroscopy of strong chromospheric absorption lines delivers nowadays several millions of spectra per observing day, when using fast scanning devices to cover large regions on the solar surface. Therefore, fast and robust…
In this work, a unified numerical model is used to determine the melting thresholds and to investigate early stages of melting of several crystalline semiconductors (Si, Ge, GaAs, CdTe and InP) irradiated by nanosecond laser pulses. A…
The InSb/CdTe heterojunction structure, characterized by low effective mass and high electron mobility, exhibits interfacial energy band bending, leading to the Rashba spin-orbit coupling effect and nonreciprocal transport, which makes its…
We review clustering as an analysis tool and the underlying concepts from an introductory perspective. What is clustering and how can clusterings be realised programmatically? How can data be represented and prepared for a clustering task?…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
With the widespread use of self-consistent field methods, including Hartree-Fock and Density Functional Theory, the implications of accelerating these methods are immense. To this end, we develop a tensor hypercontraction construction with…