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The behaviour of molecules in space is to a large extent governed by where they freeze out or sublimate. The molecular binding energy is thus an important parameter for many astrochemical studies. This parameter is usually determined with…
Some issues that arise when modeling elastic energy for binary alloys are discussed within the context of a Keating model and density functional calculations. The Keating model is based on atomistic modeling of elastic interactions in…
Stereo-chemically active lone pairs are typically described as an important non-bonding effect, and large interest has centered on understanding the derived effect of lone pair expression on physical properties such as the thermal…
We present a theory for the rate of energy exchange between electrons and ions -- also known as the electron-ion coupling factor -- in physical systems ranging from hot solid metals to plasmas, including liquid metals and warm dense matter.…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
An effective Hamiltonian is considered for hydrogen bonding between two molecules due to the quantum mechanical interaction between the orbitals of the H-atom and the donor and acceptor atoms in the molecules. The Hamiltonian acts on two…
We present a mode-coupling theory (MCT) for the high-density dynamics of two-dimensional spherical active Brownian particles (ABP). The theory is based on the integration-through-transients (ITT) formalism and hence provides a starting…
Starting with empirical tight-binding band structures, the branch-point (BP) energies and resulting valence band offsets (VBOs) for the zincblende phase of InN, GaN and AlN are calculated from their k-averaged midgap energy. Furthermore,…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…
We propose a mixed analytical-ab-initio method for the accurate calculation of the conductance in monovalent atomic wires. The method relies on the most general formula for ballistic transport through a monovalent wire, whose parameters can…
Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…
We calculate the shift in the atomic energy levels induced by the presence of a scalar field which couples to matter and photons. We find that a combination of atomic measurements can be used to probe both these couplings independently. A…
Models of relativistic jets filled with ultrarelativistic pair plasma are very successful in explaining the broadband radiation of $\gamma$-ray blazars. Assuming that the initial injection and cooling of ultrarelativistic pair plasma in an…
We have carried out a detailed study of the chemical bonding for two room-temperature stable platinum silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. An analysis of the valence electronic charge density reveals surprising…
Pairing effects manifests themselves in many aspects in nuclear systems ranging from finite nuclei to nuclear matter and compact stars. Although with some specific features for nuclear systems, the mechanism of pairing between nucleons in…
This paper addresses the problem of consistent energy-based coupling of atomistic and continuum models of materials, limited to zero-temperature statics of simple crystals. It has been widely recognized that the most practical coupled…
Based on weakly-coupled anisotropic BCS theory, the dependence of energy gap and specific heat on temperature are evaluated for superconductor MgB$_2$, and the results are compared with experimental data.We show that the weak coupling…
We use an energy loss model sensitive to thermal fluctuations to compute the azimuthal and momentum correlations of $b\bar{b}$ pairs traversing a strongly coupled plasma from Pb+Pb collisions at LHC ($\sqrt{s}=2.76\text{TeV}$). The…
It is demonstrated that a pair can be characterized under which mechanism it was created according to its conversion energy, a quantity defined as the sum of electron and its conjugate positron's mass-energy, in the study of…