Related papers: Deformation properties of the BCP energy density f…
The electronic energy structures and magnetic properties of iron-based compounds with group VI elements (FeTe, BiFeO$_3$, SrFe$_{12}$O$_{19}$ and SrCoTiFe$_{10}$O$_{19}$) are studied using the density functional theory (DFT) methods.…
A set of moderately deformed $s-d$ shell nuclei is employed for testing the reliability of the nuclear ground state wave functions which are obtained in the context of a BCS approach and offer a simultaneous consideration of deformation and…
Density functional theory(DFT) and Hartree-Fock(HF) calculations are reported for the family of transition metal fluorides $\mbox{ScF}_3$, $\mbox{TiF}_4$, $\mbox{VF}_5$, and $\mbox{CrF}_6$. Both HF and the local-density-aproximation (LDA)…
Given the promising features of the recently proposed Barcelona-Catania-Paris (BCP) functional \cite{Baldo.08}, it is the purpose of this paper to still improve on it. It is, for instance, shown that the number of open parameters can be…
We explore the properties of the Barcelona Catania Paris Madrid (BCPM) energy density functional concerning fission dynamics. Potential energy surfaces as well as collective inertias relevant in the fission process are computed for several…
The pairing energy density functionals (EDFs) that include the spatial derivative and kinetic terms of the pair densities are discussed. The coupling constants of the pairing EDF are adjusted to reproduce the experimental pairing rotational…
BaF is one of the potential candidates for the experimental search of the electric dipole moment of the electron (eEDM). The NL-eEDM collaboration is building a new experimental set up to measure the eEDM using the BaF molecule [The NL-eEDM…
In this first-of-its-kind survey conducted on heavy and deformed nuclei in the actinide region of the nuclear chart, we have charted nuclear ground state properties predicted by Fayans energy density functionals (EDFs), focusing in…
Energy density functionals (EDFs) have been used extensively with great success to calculate properties of nuclei and to predict the equation of state (EOS) of dense nuclear matter. Besides non-relativistic EDFs, mostly of the Skyrme or…
The electric dipole (E1) strength functions have been systematically calculated based on the time-dependent density functional theory (TDDFT), using the finite amplitude method and the real-time approach to the TDDFT with pairing…
A new anchor-based optimization method of defining the energy density functionals (EDFs) is proposed. In this approach, the optimization of the parameters of EDF is carried out for the selected set of spherical anchor nuclei the physical…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
Reduced density-matrix functional theory (RDMFT) has become an appealing alternative to density-functional theory to describe electronic properties of highly-correlated systems. Here we derive exact conditions for the suitability of RDMFT…
Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…
The potential energy of a deformed nucleus has been determined within a Generalized Liquid Drop Model taking into account the proximity energy, the microscopic corrections and compact and necked shapes. Multiple-humped potential barriers…
The development of a modern and more realistic nuclear energy density functional (EDF) for accurate predictions of properties of nuclei is the subject of enhanced activity, since it is very important for the study of properties of nuclear…
The most recent parametrization D1M of the Gogny energy density functional is used to describe fission in the isotopes $^{232-280}$ Pu. We resort to the methodology introduced in our previous studies [Phys. Rev. C \textbf{88}, 054325 (2013)…
Adjustment of the behavior of the potential energy of nuclear deformation, defined as the sum of the energies of lowest-lying occupied single-particle levels in a deformed finite potential with a pairing correction, is considered by taking…
In this paper, the performance of more than 40 popular or recently developed density functionals is assessed for the calculation of 463 vertical excitation energies against the large and accurate QuestDB benchmark set. For this purpose, the…
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…