Related papers: Deformation properties of the BCP energy density f…
Plutonium dihydride and trihydride show strikingly similar crystal structures when viewed as close-packed Pu planes with ABC and AB stacking, respectively. The similarity serves as a framework for density functional theory (DFT)…
Most torsional barriers are predicted to high accuracy (about 1kJ/mol) by standard semilocal functionals, but a small subset has been found to have much larger errors. We create a database of almost 300 carbon-carbon torsional barriers,…
Fayans energy density functional (EDF) FaNDF^0 has been applied to the nuclei around uranium region. Ground state characteristics of the Th, U and Pu isotopic chains, up to the two-neutron drip line, are found and compared with predictions…
For the first time the potential energy surfaces of actinide nuclei in the $(\beta_{20}, \beta_{22}, \beta_{30})$ deformation space are obtained from a multi-dimensional constrained covariant density functional theory. With this newly…
In spite of numerous scientific and practical applications, there is still no comprehensive theoretical description of the nuclear fission process based solely on protons, neutrons and their interactions. The most advanced simulations of…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
Using a simple mean-field density functional theory theory (DFT), we investigate the structure and phase behaviour of a model colloidal fluid composed of particles interacting via a pair potential which has a hard core of diameter $\sigma$,…
We employ a microscopic method to study how isospin affect the fission potential of $^{240}$Pu. Our approach uses constrained Hartree-Fock theory (CHF) which allows us to separately investigate the isoscalar and isovector properties of the…
The spectroscopic properties of the odd-odd isotopes $^{124-132}$Cs have been studied within the interacting boson-fermion-fermion model based on the Gogny-D1M energy density functional framework. Major ingredients to build the interacting…
The concept of chemical bonding is a crucial aspect of chemistry that aids in understanding the complexity and reactivity of molecules and materials. However, the interpretation of chemical bonds can be hindered by the choice of the…
Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus particle number is a series of linear segments between…
We investigate the emergence and evolution of shape coexistence in the neutron-deficient Lead isotopes within the interacting boson model (IBM) plus configuration mixing with microscopic input based on the Gogny energy density functional…
Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…
The microscopic studies on nuclear fission require the evaluation of the potential energy surface as a function of the collective coordinates. A reasonable choice of constraints on multipole moments should be made to describe the topography…
The development of kinetic energy functional (KEF) is known as one of the most difficult subjects in the electronic density functional theory (DFT). In particular, the sound description of chemical bonds using a KEF is a matter of great…
Background: Nuclear energy-density functional (EDF) approach has been widely used to describe nuclear-matter equations of state (EoS) and properties of finite nuclei. Recent advancements in neutron-star (NS) observations have put…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
Using the microscopic-macroscopic model based on the deformed Woods-Saxon single-particle potential and the Yukawa-plus-exponential macroscopic energy we calculated static fission barriers $B_{f}$ for 1305 heavy and superheavy nuclei…
We compute the $\beta$-decay $ft$-values within the frameworks of the energy density functional (EDF) and the interacting boson model (IBM). Based on the constrained mean-field calculation with the Gogny-D1M EDF, the IBM Hamiltonian for an…
We present a method to calculate spectroscopic properties of odd-odd nuclei within the framework of the Interacting Boson-Fermion-Fermion Model based on the Gogny energy density functional. The $(\beta,\gamma)$-deformation energy surface of…