Related papers: Characterization of agostic interactions in theory…
We investigate the time evolution and asymptotic behavior of a system of two two-level atoms (qubits) interacting off-resonance with a single mode radiation field. The two atoms are coupled to each other through dipole-dipole as well as…
The presence of low-symmetry impurities or defect complexes in the zinc-blende direct-gap semiconductors (e.g. interstitials, DX-centers) results in a novel spin-orbit term in the effective Hamiltonian for the conduction band. The new…
Topological phases of matter are defined by their nontrivial patterns of ground-state quantum entanglement, which is irremovable so long as the excitation gap and the protecting symmetries, if any, are maintained. Recent studies on…
This article investigates entanglement of the motional states of massive coupled oscillators. The specific realization of an idealized diatomic molecule in one-dimension is considered, but the techniques developed apply to any massive…
For symmorphic crystalline interacting gapped systems we derive a classification under adiabatic evolution. This classification is complete for non-degenerate ground states. For the degenerate case we discuss some invariants given by…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
Topological Data Analysis (TDA) is a powerful mathematical theory, largely unexplored in theoretical chemistry. In this work we demonstrate how TDA provides new insights into topological features of electron densities and reduced density…
Alkaline-earth (AE) atoms have metastable clock states with minute-long optical lifetimes, high-spin nuclei, and SU($N$)-symmetric interactions that uniquely position them for advancing atomic clocks, quantum information processing, and…
The elastic collision between two ortho-positronium (e.g. S=1) atoms is studied using an ab-initio static-exchange model (SEM) in the center of mass (CM) frame considering the system as a four-body Coulomb problem where all the Coulomb…
The physics of long-range interacting quantum systems is currently living through a renaissance driven by the fast progress in quantum simulators. In these systems many paradigms of statistical physics do not apply and also the universal…
Tight-binding molecular dynamics (TBMD) is used to study the structural and electronic properties of silver clusters. The ground state structures of Ag clusters up to 21 atoms are optimized via TBMD combined with genetic algorithm (GA). The…
Low-temperature scanning tunneling microscopy is used here to study dynamic bonding of gold atoms on surfaces under low coordination conditions. In the experiments, using an atomically-sharp gold tip, a gold adatom is deposited onto a gold…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
We consider a hybrid atom-ion system consisting of a pair of bosons interacting with a single ion in a quasi-one-dimensional trapping geometry. Building upon a model potential for the atom-ion interaction developed in earlier theoretical…
The influence of inelastic hydrogen atom collisions on non-LTE spectral line formation has been, and remains to be, a significant source of uncertainty for stellar abundance analyses, due to the difficulty in obtaining accurate data for…
When two or more metallic nanoparticles are in close proximity, their plasmonic modes may interact through the near field, leading to additional resonances of the coupled system or to shifts of their resonant frequencies. This process is…
Many systems where a liquid metal is in contact with a polycrystalline solid exhibit deep liquid grooves where the grain boundary meets the solid-liquid interface. For example, liquid Ga quickly penetrates deep into grain boundaries in Al,…
In our previous research, it has been demonstrated that such inelastic processes in atom Rydberg-atom collisions, as chemi-ionization and (n-n') mixing, should be considered together. Here we will review the present state of the art and the…
The study of diffusion and low frequency vibrational motions of particles on metal surfaces is of paramount importance; it provides valuable information on the nature of the adsorbate-substrate and the substrate-substrate interactions. In…
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…