Related papers: Effective potentials for 6-coordinated Boron: stru…
A density-dependent effective potential for the baryon-baryon interaction in the presence of the (hyper)nuclear medium is constructed, based on the leading (irreducible) three-baryon forces derived within SU(3) chiral effective field…
We report first principles calculations on the electronic and structural properties of chemically functionalized adamantane molecules, either in isolated or crystalline forms. Boron and nitrogen functionalized molecules, aza-, tetra-aza-,…
Tens of Zr inter-atomic potentials (force fields) have been developed to enable atomic-scale simulations of Zr alloys. These can provide critical insight in the in-reactor behaviour of nuclear fuel cladding and structural components…
The $e^+e^-$ pair production in collisions of muon with atoms is considered to all orders in the parameter $Z\alpha$. We obtain energy distribution of $e^+$ and $e^-$ as well as energy loss of muon passing through matter with heavy atoms.…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
We calculate the effective potentials of the octet baryon and heavy meson systems using the chiral effective field theory up to the next-to-leading order. We consider the contact terms, one-pseudoscalar-meson and two-pseudoscalar-meson…
We present relativistic coupled-cluster (CC) calculations of energies, magnetic-dipole hyperfine constants, and electric-dipole transition amplitudes for low-lying states of atomic boron. The trivalent boron atom is computationally treated…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
The optical response of the lowest energy isomers of the B_20 family is calculated using time-dependent density functional theory within a real-space, real-time scheme. Significant differences are found among the absorption spectra of the…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
The Becke-Johnson exchange potential [J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form the potential may dramatically fail in…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
The study is aimed at revealing the most important substructures (fragments) of polyenes with heteroatoms determining the alteration in the conjugation energy of the whole compound due to substitution and the relevant charge redistribution.…
Very recently, we introduced a set of correlation consistent effective core potentials (ccECPs) constructed within full many-body approaches. By employing significantly more accurate correlated approaches we were able to reach a new level…
The effective coupling of the Higgs boson to a gluon pair is one of the most important parameters to test the Standard Model and search for the new physics beyond. In this paper, we propose several new observables based on the jet energy…
If new resonances of the electroweak symmetry breaking sector (longitudinal-gauge and Higgs) bosons are found in the 1-3 TeV region, the right tool to assess their properties and confront experimental data in a largely model-independent yet…
We present a two-state empirical valence bond (EVB) potential describing interactions between sulphuric acid and water molecules and designed to model proton transfer between them within a classical dynamical framework. The potential has…
We present an analysis of $13$ observables in Compton scattering on the proton. Cross sections, asymmetries with polarised beam and/or targets, and polarisation-transfer observables are investigated for energies up to the $\Delta(1232)$…
Bipolaron energies are calculated as a function of wave vector by a variational method of Gurari appropriate for weak or intermediate coupling strengths, for a model with electron-phonon interactions independent of phonon wave vectors and a…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…