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In this contribution we present some results of potential energy surfaces of actinide and transfermium nuclei from multi-dimensional constrained relativistic mean field (MDC-RMF) models. Recently we developed multi-dimensional constrained…
The structure of even-even neutron-rich Ru, Mo, Zr and Sr nuclei in the $A\approx 100$ mass region is studied within the interacting boson model (IBM) with microscopic input from the self-consistent mean-field approximation based on the…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
A systematic study of 160 heavy and super-heavy nuclei is performed in the Hartree-Fock-Bogoliubov approach with the finite range and density dependent Gogny force with the D1S parameter set. We show calculations in several approximations:…
The thermodynamics of point defects is crucial for determining the functional properties of materials. Defect stability is typically assessed using grand-canonical defect formation energy, which requires deducing the equilibrium chemical…
Reduced density-matrix functional theory (RDMFT) is a promising alternative approach to the problem of electron correlation. Like standard density functional theory, it contains an unknown exchange-correlation functional, for which several…
We present a model-independent analysis of rare B decays, $B \to K^{(*)} \nu \nu$. The effect of possible new physics is written in terms of dimension-6 four-fermi interactions. The lepton number violating scalar- and tensor-type…
The effect of pressure on the structural, elastic and electronic properties of the intermetallic compound MgCu with a CsCl-type structure have been investigated using ab-initio technique. The optical properties have been studied under…
The odd-even staggerings (OES) on nuclear binding energies are studied systematically within the covariant density functional (CDF) theories, specifically the relativistic Hartree-Fock-Bogoliubov (RHFB) and the relativistic…
The alternative separation of exchange and correlation energies proposed by Toulouse et al. [Theor. Chem. Acc. 114, 305 (2005)] is explored in the context of multi-configuration range-separated density-functional theory. The new…
We systematically revisit the baryonic four-body semileptonic decays of $B^- \to {\bf B}\bar{\bf B}'\ell^- \bar{\nu}_{\ell}$ by the perturbative QCD counting rules with ${\bf B}$ representing octet baryons and $\ell=e,\mu$. We study the…
Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
Relativistic energy density functionals (EDF) have become a standard tool for nuclear structure calculations, providing a complete and accurate, global description of nuclear ground states and collective excitations. Guided by the medium…
Bulk and decay properties, including deformation energy curves, charge mean square radii, Gamow-Teller (GT) strength distributions, and beta-decay half-lives, are studied in neutron-deficient even-even and odd-A Hg and Pt isotopes. The…
An extensive study of $\alpha$-decay half-lives for various decay chains of isotopes of $Z$ = 120 is performed within the axially deformed relativistic mean-field (RMF) formalism by employing the NL3, NL3$^*$, and DD-ME2 parameter set. The…
The low-energy structure and $\beta$ decay properties of neutron-rich even- and odd-mass Pd and Rh nuclei are studied using a mapping framework based on the nuclear density functional theory and the particle-boson coupling scheme.…
The recent progress on global optimizations of covariant energy density functionals (CEDFs) and global calculations of binding energies within the covariant density functional theory (CDFT) has been analyzed and reviewed. Recently developed…
We investigated the effect of spin polarization on the structural properties and gradient of electric field (EFG) on Sn, In, and Cd impurity in RSn$_3$ (R=Sm, Eu, Gd) and RIn$_3$ (R=Tm, Yb, Lu) compounds. The calculations were performed…