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A key step in unraveling the mysteries of materials exhibiting unconventional superconductivity is to understand the underlying pairing mechanism. While it is widely agreed upon that the pairing glue in many of these systems originates from…
We present an optimization strategy for atom-specific spin-polarization constants within the spin-polarized GFN2-xTB framework, aiming to enhance the accuracy of molecular simulations. We compare a sequential and global optimization of spin…
In this study, we present a general workflow that enables the automatic generation of auxiliary density basis sets for all elements of the periodic table (from H to Og) to facilitate the general applicability of relativistic Dirac-Kohn-Sham…
Modern population genetics studies typically involve genome-wide genotyping of individuals from a diverse network of ancestries. An important, unsolved problem is how to formulate and estimate probabilistic models of observed genotypes that…
Elements of nuclear symmetry energy evaluated from different energy density functionals parametrized by fitting selective bulk properties of few representative nuclei are seen to vary widely. Those obtained from experimental data on nuclear…
The explanation of heavy-fermion superconductivity is a long-standing challenge to theory. It is commonly thought to be connected to non-local fluctuations of either spin or charge degrees of freedom and therefore of unconventional type.…
We have used VLT FLAMES data to constrain the uncertain physics of rotational mixing in stellar evolution models. We have simulated a population of single stars and find two groups of observed stars that cannot be explained: (1) a group of…
Strong gravitational lensing (SL) has emerged as a very accurate probe of the mass distribution of cluster- and galaxy-scale dark matter (DM) haloes in the inner regions of galaxy clusters. The derived properties of DM haloes can be…
High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter…
The structure, binding energy, magnetic moments and electronic structure of FemIrn clusters are investigated using state of the art density functional theory techniques. Fully unconstrained structural relaxations are undertaken by…
The interaction between electronic and nuclear spins in the presence of external magnetic fields can be described by a spin Hamiltonian, with parameters obtained from first principles, electronic structure calculations. We describe an…
This paper studies identifiability and convergence behaviors for parameters of multiple types in finite mixtures, and the effects of model fitting with extra mixing components. First, we present a general theory for strong identifiability,…
I describe the foundation of a Density Functional Theory approach to include pairing correlations, which was applied to a variety of systems ranging from dilute fermions, to neutron stars and finite nuclei. Ground state properties as well…
A new analysis method to investigate halos in finite many-fermion systems is designed, as existing characterization methods are proven to be incomplete/inaccurate. A decomposition of the internal wave-function of the {$N$-body} system in…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…
We present an information-theoretic approach inspired by distributional clustering to assess the structural heterogeneity of particulate systems. Our method identifies communities of particles that share a similar local structure by…
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. For $N = m+n \leq…
The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…
The production of heavy mass resonances has been widely studied theoretically and experimentally. Several extensions of the standard model (SM) of particle physics, naturally give rise to a new resonance, with neutral electric charge,…
Machine-learning of atomic-scale properties amounts to extracting correlations between structure, composition and the quantity that one wants to predict. Representing the input structure in a way that best reflects such correlations makes…