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The large-scale structure of the Universe is distributed in a cosmic web. Studying the distribution and clustering of dark matter particles and halos may open up a new horizon for studying the physics of the dark Universe. In this work, we…
Organic charge transfer salts show a variety of complex phases ranging from antiferromagnetic long-range order, spin liquid, bad metal or even superconductivity. A powerful method to investigate magnetism is spin-polarized inelastic neutron…
We show that the observed structure of quark and lepton masses and mixing angles can arise entirely geometrically from superstring constructions, at the renormalizable level. The model we consider is a $Z_3$ orbifold compactification of…
The four-component relativistic Fock space coupled cluster method is used to describe the magnetic hyperfine interaction in low-lying electronic states of the KCs molecule. Both diagonal and off-diagonal matrix elements as functions of the…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
We consider local magnetic moments coupled to conduction electrons with on-site attraction, in order to discuss the interplay between pairing and magnetic order. We probe the ground state properties of this model on a one-dimensional…
This srudy investigates the influence of relativistic effects on some properties of the halogen group and gold atoms, including their ions. The analysis covers radii, orbital's energy, first and second ionization energies, electron…
We present a proof of concept that machine learning techniques can be used to predict the properties of CNOHF energetic molecules from their molecular structures. We focus on a small but diverse dataset consisting of 109 molecular…
We address the characterization of molecular nanomagnets at the quantum level and analyze the performance of local measurements in estimating the physical parameters in their spin Hamiltonians. To this aim, we compute key quantities in…
High-energy nuclear collisions have opened a new experimental method to reveal collective behavior in nuclear ground states through the lens of many-body correlations of nucleons. Using ab initio lattice and variational calculations of…
We have performed Linearized Augmented Plane Wave (LAPW) calculations for five crystal structures (alpha, dhcp, sc, fcc, bcc) of Boron which we then fitted to a non-orthogonal tight-binding model following the Naval Research Laboratory…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
We have used density functional perturbation theory to investigate the stiffness of interatomic bonds in small clusters of Si, Sn and Pb. As the number of atoms in a cluster is decreased, there is a marked shortening and stiffening of…
Important phenomena such as magnetostriction, magnetocaloric, and magnetoelectric effects arise from, or could be enhanced by, the coupling of magnetic and structural degrees of freedom. The coupling of spin and lattice also influence…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
The stability of model parameters for a class of relativistic energy density functionals, characterized by contact (point-coupling) effective inter-nucleon interactions and density-dependent coupling parameters, is analyzed using methods of…
Quantum tomography provides the full reconstruction of the density matrix of a state. We use it to study the Higgs boson decay into weak gauge bosons. Anomalous couplings beyond the Standard Model can be constrained by means of observables…
Most of the current understanding of structure-property relations at the molecular and the supramolecular scales can be formulated in terms of the stability of and the interactions between a limited number of recurring structural motifs…
Paradigmatic model systems, which are used to study the mechanical response of matter, are random networks of point-atoms, random sphere packings, or simple crystal lattices, all of these models assume central-force interactions between…
Group IV heavy elements atomic layers are expected to show an interesting physical properties due to their large spin-orbit coupling (SOC). Using density functional theory (DFT) calculations with/without SOC we investigate the variation of…