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This chapter discusses contemporary quantum chemical methods and provides general insights into modern electronic structure theory with a focus on heavy-element-containing compounds. We first give a short overview of relativistic…
We build random forests models to predict elastic properties and mechanical hardness of a compound, using only its chemical formula as input. The model training uses over 10,000 target compounds and 60 features based on stoichiometric…
In previous work devoted to {\it ab initio} calculations of hyperfine structure constants in nitrogen and fluorine atoms, we observed sizeable relativistic effects, a priori unexpected for such light systems, that can even largely dominate…
The hadron physics community has been actively debating the interpretation of so-called mechanical properties of hadrons. Non-relativistic quantum-mechanical systems like the hydrogen atom have been appealed to in these debates as…
The chemistry (composition and bonding information) of metallic glasses (MGs) is at least as important as structural topology for understanding their properties and production/processing peculiarities. This article reports a machine…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
The improved quark mass density- dependent model, which has been successfully used to describe the properties of both finite nuclei and bulk nuclear matter, is extended to include the strange quark. The parameters of the model are…
We discuss the performance of two widely used nuclear mean-field models, the relativistic mean-field theory (RMF) and the non-relativistic Skyrme-Hartree-Fock approach (SHF), with particular emphasis on the description of superheavy…
The analysis method proposed in Ref. \cite{rotival07a} is applied to characterize halo properties in finite many-fermion systems. First, the versatility of the method is highlighted by applying it to light and medium-mass nuclei as well as…
A simple and efficient method to treat nuclear pairing correlations within a simple Hartree-Fock--plus-BCS description is proposed and discussed. It relies on the fact that the intensity of pairing correlations depends crucially on level…
Even if the atoms of a multicomponent alloy occupy a common lattice, their distribution is not homogeneous, and regions with different compositions can be detected. Three representative examples will be discussed: a Cantor-type system…
Relativistic energy density functionals (REDF) provide a complete and accurate, global description of nuclear structure phenomena. A modern semi-empirical functional, adjusted to the nuclear matter equation of state and to empirical masses…
This review work addresses the recent advances in solving more comprehensive Hamiltonians. The generalized tight-binding model is developed to investigate the feature-rich quantization phenomena in emergent 2D materials. The mutli-orbital…
The traditional display of elements in the periodic table is convenient for the study of chemistry and physics. However, the atomic number alone is insufficient for training statistical machine learning models to describe and extract…
Ground state properties of the superheavy elements (SHE) with Z from 108 to 128 and N from 150 to 192 are investigated using both the Skyrme-Hartree-Fock method with a density-independent contact pairing interaction and the…
Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy,…
Advanced theoretical techniques that combine the linearized coupled-cluster method, configuration interaction method, and perturbation theory are used to calculate energy levels, ionization potentials, electron affinities, field isotope…
The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanosciences. In this paper, we study the adaptive finite element…
Low-density neutron matter is relevant to the study of neutron-rich nuclei and neutron star crusts. Unpolarized neutron matter has been studied extensively over a number of decades, while experimental guidance has recently started to emerge…