Related papers: Charge centers in CaF$_2$: Ab initio calculation o…
We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline),…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
Polarizable atoms interacting with a charged wire do so through an inverse-square potential, $V = - g/r^2$. This system is known to realize scale invariance in a nontrivial way and to be subject to ambiguities associated with the choice of…
Electromagnetic properties of hadrons can be computed by lattice simulations of QCD in background fields. We demonstrate new techniques for the investigation of charged hadron properties in electric fields. Our current calculations employ…
Charging of a clean two-dimensional island is studied in the regime of small concentration of electrons when they form the Wigner crystal. The number of electrons in the island is assumed to be not too big (N < 100). It is shown that the…
We develop interactions from chiral effective field theory (EFT) that are tailored to the harmonic oscillator basis. As a consequence, ultraviolet convergence with respect to the model space is implemented by construction and infrared…
A space-periodic ground state is shown to exist for lattices of smeared ions in $\R^3$ coupled to the Schr\"odinger and scalar fields. The elementary cell is necessarily neutral. The 1D, 2D and 3D lattices in $\R^3$ are considered, and a…
Photonic crystals and metamaterials represent two seemingly different classes of artificial electromagnetic media but often they are composed of similar structural elements arranged in periodic lattices. The important question is how to…
In present paper we develop an analytic theory for the harmonic generation of symmetric diatomic molecular ions beyond two-level model, emphasizing the influence of charge-resonance (CR) states those are strongly coupled to electromagnetic…
The paper presents a model of electric charge generation in precipitating clouds due to breaking of large particles in low melting layer. The Earth's electric field polarises the droplets and they break into small negatively charged and…
Charged clusters in liquid helium in an external electric field form a two-dimensional system below the helium surface. This 2D system undergoes a phase transition from a liquid to a Wigner crystal at rather high temperatures. Contrary to…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
Electronic structure and lattice dynamics calculations on thallium halides show that the Born effective charges in these compounds are more than twice larger than the nominal ionic charges. This is a result of cross-band-gap hybridization…
The Ram-Yip formula for Macdonald polynomials (at t=0) provides a statistic which we call charge. In types A and C it can be defined on tensor products of Kashiwara-Nakashima single column crystals. In this paper we prove that the charge is…
Strongly correlated insulators are broadly divided into two classes: Mott-Hubbard insulators, where the insulating gap is driven by the Coulomb repulsion $U$ on the transition-metal cation, and charge-transfer insulators, where the gap is…
We compute the ground state energy of atoms and quantum dots with a large number N of electrons. Both systems are described by a non-relativistic Hamiltonian of electrons in a d-dimensional space. The electrons interact via the Coulomb…
The layout of a new instrument designed to study the interaction of highly charged ions with surfaces, which consists of an ion source, a beamline including charge separation and a target chamber, is presented here. By varying the charge…
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
Periodic supercell models of electric double layers formed at the interface between a charged surface and an electrolyte are subject to serious finite size errors and require certain adjustments in the treatment of the long-range…
It is shown that at low densities, quantum dots with few electrons may be mapped onto effective charge-spin models for the low-energy eigenstates. This is justified by defining a lattice model based on a many-electron pocket-state basis in…