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We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
I present here a selection of preliminary results on charmed hadron decays from BESIII collaboration, including the study of $D^{+}\to K^{-}\pi^{+}e^{+}\nu_{e}$, the measurement of the form factors in $D^{+}\to \omega e^{+}\nu_{e}$ and the…
In comparison with the accurate data on the on-top electron density n(0) in the proton-embedded electron gas with the density parameter r_s in the range 1-12 obtained by diffusion Monte Carlo (DMC) simulations, we have successfully…
Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to also account for nonlocal correlation effects, including van…
We calculate the differential branching fraction, lepton forward-backward asymmetry and direct CP asymmetry for $B_{d,s}\to\gamma\ell\bar{\ell}$ decays with an energetic photon. We employ factorization methods, which result in rigorous…
Based on crystal chemistry rationale and calculations within the density functional theory DFT, the U:B system is complemented with additional binary compounds UB3, U2B6, and UB6 possessing two-dimensional 2D and 3D boron substructures.…
The cold(neutronless) fission of $^{252}$Cf is studied in the frame of a molecular model in which the scission configuration is described by two aligned fragments interacting by means of Coulomb (+ nuclear) forces. The study is carried out…
The constrained Hartree-Fock-Bogoliubov approximation, based on the recent parametrization D1M$^{*}$ of the Gogny energy density functional, is used to describe fission in 435 superheavy nuclei. The Gogny-D1M$^{*}$ parametrization is…
Potential energy surfaces (PES's) of actinide nuclei are characterized by a two-humped barrier structure. At large deformations beyond the second barrier the occurrence of a third one was predicted by Mic-Mac model calculations in the…
Density functional theory constitutes the workhorse of modern electronic structure calculations due to its favourable computational cost despite the fact that it usually fails to describe strongly correlated systems. A particularly…
Relativistic energy density functionals (REDF) provide a complete and accurate, global description of nuclear structure phenomena. A modern semi-empirical functional, adjusted to the nuclear matter equation of state and to empirical masses…
Energy levels of the four lowest bands in 160,162,164Dy and 168Er, B(E2) transition strengths between the levels, and the B(M1) strength distribution of the ground state, all calculated within the framework of pseudo-SU(3) model, are…
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extracted from a PBE simulation of liquid water and examined with…
First calculations for deformed nuclei with the Fayans functional are carried out for the uranium and lead isotopic chains. The ground state deformations and deformation energies are compared to Skyrme-Hartree-Fock-Bogolyubov results of…
An alternative approach to symmetry restoration within Energy Density Functional, the Symmetry-Conserving EDF is discussed. In this approach, the energy is directly written in terms of the degrees of freedom encoded in the one-, two-...…
To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr potential in the Tersoff formalism. Contrary to previous…
Recently, Bafekry et al. [J. Appl. Phys. 130, 114301(2021)] reported their density functional theory (DFT) results on the structural, phonon dispersion, elastic constants and electronic properties of a BCN monolayer. The aforementioned…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
Energetic and geometric aspects of the permeation of low-Z atoms through graphene sheets are investigated. Energy barriers and deformations are calculated via density functional theory for the permeation of H, He, Li and Be atoms at several…
The isospin coupling-channel decomposition of the potential energy density functional is carried out within the covariant density functional theory, and their isospin and density dependence in particular the influence on the symmetry energy…