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Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
The independent atom model - pixel counting method (IAM-PCM) for the description of ion-molecule collisions is reviewed. The method was introduced (in 2016) to improve on the simple additivity rule according to which scattering cross…
The performance of basis sets made of numerical atomic orbitals is explored in density-functional calculations of solids and molecules. With the aim of optimizing basis quality while maintaining strict localization of the orbitals, as…
Metal-organic frameworks (MOFs) are constructed from a combination of inorganic and organic units to produce materials which display high porosity, among other unique and exciting properties. MOFs have shown promise in many wide-ranging…
For the reliable analysis and modelling of astrophysical, laser-produced and fusion plasmas, atomic data are required for a number of parameters, including energy levels, radiative rates and electron impact excitation rates. Such data are…
We investigate the influence of thermally activated internal molecular dynamics on the phase shifts of matter waves inside a molecule interferometer. While de Broglie physics generally describes only the center-of-mass motion of a quantum…
We demonstrate how the mixed dynamic form factor (MDFF) can be interpreted as a quadratic form. This makes it possible to use matrix diagonalization methods to reduce the number of terms that need to be taken into account when calculating…
Do van der Waals interactions determine the smallest nanostructures that can be used for atom optics? This question is studied with regard to the problem of designing an atom interferometer with optimum sensitivity to de Broglie wave phase…
Research within the field of multiscale modelling seeks, amongst other questions, to reconcile atomistic scale interactions with thermodynamical quantities (such as stress) on the continuum scale. The estimation of stress at a continuum…
We introduce a machine learning framework that efficiently predicts large-scale proximity-induced magnetism in van der Waals heterostructures, overcoming the high computational cost of density functional theory (DFT). We apply it to…
A recently developed model to describe proton collisions from molecules involving basic atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) is extended to treat collisions with multiply charged ions. The ion-atom…
We investigate the dynamical properties of asymmetric nuclear matter at low density. The occurrence of new instabilities, that lead the system to a dynamical fragment formation, is illustrated, discussing in particular the charge symmetry…
A variational approach, based on a discrete representation of the chain, is used to calculate free energy and conformational properties in polyelectrolytes. The true bond and Coulomb potentials are approximated by a trial isotropic harmonic…
Nearly all standard force fields employ the 'sum-of-spheres' approximation, which models intermolecular interactions purely in terms of interatomic distances. Nonetheless, atoms in molecules can have significantly non-spherical shapes,…
We introduce a rigorous, physically appealing, and practical way to measure distances between exchange-only correlations of interacting many-electron systems, which works regardless of their size and inhomogeneity. We show that this…
The Thomas-Fermi approximation for an atomic wavefunction is used to calculate the interaction of a neutron spin with the atomic electric field, either through motional magnetic (v x E) or possibly electric (due to the possible existence of…
Anomalous hydrodynamics is a low-energy effective theory that captures effects of quantum anomalies. We develop a numerical code of anomalous hydrodynamics and apply it to dynamics of heavy-ion collisions, where anomalous transports are…
We develop a theoretical method within the framework of relativistic many-body theory to accurately treat correlation corrections in atoms with few valence electrons. This method combines the all-order approach currently used in precision…
Matter wave interferometry is becoming an increasingly important technique in quantum metrology. However, unlike its photonic counterpart, this technique relies on the interference of particles possessing a non-zero rest mass and an…
We present a formula for the spectroscopically accessible level shifts and decay rates of an atom moving at an arbitrary angle relative to a surface. Our Markov formulation leads to an intuitive analytic description whereby the shifts and…