Related papers: Effective potentials for 6-coordinated Boron: stru…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
Efimov physics relates to 3-body systems with large 2-body scattering lengths a and small effective ranges r. For many systems in nature the assumption of a small effective range is not valid. The present report shows binding energies E of…
Molecular Mechanics describes molecules as particle configurations interacting via classical potentials. These {\it configurational energies} usually consist of the sum of different phenomenological terms which are tailored to the…
Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. To establish basics needs for reliable calculations, we…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
The problem of computing the effective nonrelativistic potential $U_{D}$ for the interaction of charged scalar bosons within the context of D-dimensional electromagnetism with a cutoff, is reduced to quadratures. It is shown that $U_3$…
Structural defects are ubiquitous in condensed matter, and not always a nuisance. For example, they underlie phenomena such as Anderson localization and hyperuniformity, and they are now being exploited to engineer novel materials. Here, we…
The one loop effects of two dimension-six operators on gauge boson self energies are computed within an effective field theory framework. These self energies are translated into effects on precision electroweak observables, and bounds are…
The structure of the nuclei 206,205,204Pb is studied interms of shell model employing a realistic effective interaction derived from the Bonn A nucleon-nucleon potential. The energy spectra, binding energies and electromagnetic properties…
The linear optical absorption spectra of three isomers of planar boron cluster B$_{13}$ are calculated using time-dependent spin-polarized density functional approach. The geometries of these cluster are optimized at the B3LYP/6-311+G*…
The elastic scattering for $^6$Li+$^{64}$Ni system was measured in the bombarding energy range of 13 MeV $\leq$ $E_{lab}$ $\leq$ 26 MeV. A phenomenological optical model analysis was performed and the behaviour of the surface strengths of…
We calculate the optical phonon correction to the binding energy of electrons to donors in cubic materials. Previous theories calculated the Rydberg energy reduced by the effective mass and the static dielectric function. They omitted an…
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),…
We discuss electroweak constraints on TeV scale extensions of the standard model. To obtain model-independent results, effective theory approach is adopted. Constraints are given on arbitrary linear combinations of a set of dimension-6…
Parameterized orbitals expressed in Slater-type basis obtained within the optimized effective potential framework as well as the parameterization of the potential are reported for the ground state of the atoms He through Xe. The total,…
In a four dimensional theory of gravity with lagrangian quadratic in curvature and torsion, we compute the effective action for metrics of the form $g_{\mu\nu}=\rho^2\delta_{\mu\nu}$, with $\rho$ constant. Using standard field-theoretic…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…
The effective separable meson-baryon potentials are constructed to match the equivalent chiral amplitudes up to the second order in external meson momenta. We fit the model parameters (low energy constants) to the threshold and low energy…
Recently, we have introduced a new generation of effective core potentials (ECPs) designed for accurate correlated calculations but equally useful for a broad variety of approaches. The guiding principle has been the isospectrality of…
In this work, the intermeson interactions of double-beauty $\bar{B}\bar{B}$, $\bar{B}\bar{B}^\ast$, and $\bar{B}^\ast\bar{B}^\ast$ systems have been studied with heavy meson chiral effective field theory. The effective potentials are…