Related papers: Atomic charges for modeling metal-organic framewor…
Two main approaches in particle-based simulations for modeling a charged surface are using explicit, discrete charges and continuum, uniform charges. It is well-known that these two approaches could lead to substantially distinct ionic…
In this short viewpoint, we discuss the assignment of ionic charges in solids. We argue that formal oxidation states serve a useful function, and that absolute values of partial charges should be interpreted and applied with caution; the…
The notion of fractional charges was up until now reserved for quasiparticle excitations emerging in strongly correlated quantum systems, such as Laughlin states in the fractional quantum Hall effect, Luttinger quasiparticles, or…
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…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
The 1%-accurate calculations of the van der Waals interaction between an atom and a cavity wall are performed in the separation region from 3 nm to 150 nm. The cases of metastable He${}^{\ast}$ and Na atoms near the metal, semiconductor or…
Atom density profile arising in the atomic beam after passing through the one or two microfabricated structures (MS) is considered. Two limiting cases the beam with large and small angular divergence are considered. An equivalence of the…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
The first step in the construction of a regression model or a data-driven analysis, aiming to predict or elucidate the relationship between the atomic scale structure of matter and its properties, involves transforming the Cartesian…
We show that fractional charges can be realized at the boundaries of a linear array of tunnel coupled quantum dots in the presence of a periodically modulated onsite potential. While the charge fractionalization mechanism is similar to the…
We present a theoretical and computational framework based on fractional calculus for the analysis of the nonlocal static response of cylindrical shell panels. The differ-integral nature of fractional derivatives allows an efficient and…
In this report we propose that a charge rearrangement within heavy ions may occur during fusion reactions, lowering the Coulomb barrier as the nuclear systems approach each other. In this situation a modified Gamow factor has been…
Today, the 'hydrogen atom model' is known to play its role not only in teaching the basic elements of quantum mechanics but also for building up effective theories in atomic and molecular physics, quantum optics, plasma physics, or even in…
There are many atomistic simulation methods with very different costs, accuracies, transferabilities, and numbers of empirical parameters. I show how statistical model selection can compare these methods fairly, even when they are very…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
Fractional quantum Hall quasiparticles are famous for having fractional electric charge. Recent experiments report that the quasiparticles' effective electric charge determined through tunneling current noise measurements can depend on the…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
A brief review of the search for variation of the fine structure constant in quasar absorption spectra is presented. Special consideration is given to the role of atomic calculations in the analysis of the observed data. A range of methods…
We consider theoretically ionization of an atom by neutrino impact taking into account electromagnetic interactions predicted for massive neutrinos by theories beyond the Standard Model. The effects of atomic recoil in this process are…
Previous and present "academic" research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials science applications. Appealing properties of an individual…