Related papers: Transferable Potential Function for Flexible H$_2$…
A molecular dynamics simulation is performed to investigate spatial scale of low energy excitation (LEE) in a single linear chain of united atoms. The self part of the dynamic structure function, $S_\mathrm{S}(q,\omega)$, is obtained in a…
Anisotropic interparticle correlations in the simple cubic lattice of single-domain ferroparticles (SCLF) are studied using both theory and computer simulation. The theory is based on the Helmholtz free energy expansion like classical…
We present a detailed study of different exchange-correlation (xc) functionals in describing the dynamical properties of finite systems. For that purpose, we calculated the static polarizabilities, ionization potentials and optical…
The development of high-performance multifunctional polymer-based electronic circuits is a major step towards future flexible electronics. Here, we demonstrate a tunable approach to fabricate such devices based on rationally designed…
In this paper we present tabulated data for magnetic-dipole-to-electric-quadrupole cross-susceptibilities ($\chi_{\textrm{M}1 \to \textrm{E}2}$) for Dirac one-electron atoms with a pointlike, spinless and motionless nucleus of charge $Ze$.…
Double folding potential is constructed using the M3Y interaction and the matter densities of the projectile and target nuclei obtained from four microscopic energy density functional (EDF) models. The elastic scattering cross sections for…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
Multipolar plasmon oscillation frequencies and corresponding damping rates for nanospheres formed of the simplest free-electron metals are studied. The possibility of controlling plasmon features by choosing the size and dielectric…
For fermions with degenerate single-particle energy levels, the usual relation between the total number of particles and the chemical potential $\mu $ is only satisfied for a specific number of particles, i.e. those leading to closed…
A higher-order relativistic k.p model is developed to describe plasmon excitations in two-dimensional (2D) electronic systems with spin-orbit coupling (SOC) and magnetic-exchange interactions. Derived entirely from ab initio band structure,…
The second random-phase-approximation model corrected by a subtraction procedure designed to cure double counting, instabilities, and ultraviolet divergences, is employed for the first time to analyze the dipole strength and polarizability…
We show that the electric dipole-dipole interaction between a pair of polar molecules undergoes an all-out transformation when superimposed by a far-off resonant optical field. The combined interaction potential becomes tunable by variation…
Recent experiment on MoTe$_2$-WTe$_2$ twisted bi-layer demonstrated physics of Kane-Mele (KM) as well as Haldane models. Although topological properties of KM model has been studied extensively, effects of interaction are still less…
We present the results of a search for optical model potentials for use in the description of elastic scattering and transfer reactions involving stable and radioactive p-shell nuclei. This was done in connection with our program to use…
The silicon-hydrogen system is of key interest for solar-cell devices, including both crystalline and amorphous modifications. Elemental amorphous Si is now well understood, but the atomic-scale effects of hydrogenating the silicon matrix…
Radiative capture processes in 4He12C channel of 16O nucleus are considered on the basis of potential two-cluster model with intercluster interactions which contain forbidden states and reproduce phase shifts of elastic scattering and some…
Sensitivity to temporal variation of the fundamental constants may be strongly enhanced in transitions between narrow close levels of different nature. This enhancement may be realized in a large number of molecules due to cancelation…
A new empirical potential for efficient, large scale molecular dynamics simulation of water is presented. The HIPPO (Hydrogen-like Intermolecular Polarizable POtential) force field is based upon the model electron density of a hydrogen-like…
The asymptotic behavior of the optical potential, describing elastic scattering of a charged particle $\alpha$ off a bound state of two charged, or one charged and one neutral, particles at small momentum transfer $\Delta_{\alpha}$ or…
Determining the equilibrium charge of conducting spheres in plasmas is important for interpreting Langmuir probe measurements, plasma surface interactions and dust particle behaviour. The Monte Carlo code Dust in Magnetised Plasmas (DiMPl)…