Related papers: Reflection-asymmetric nuclear deformations within …
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
Adopting the density dependent relativistic mean-field (RMF) and relativistic Hartree-Fock (RHF) approaches, the properties of the nuclear fourth-order symmetry energy $S_4$ are studied within the covariant density functional (CDF) theory.…
Multi-dimensional constrained covariant density functional theories were developed recently. In these theories, all shape degrees of freedom \beta_{\lambda\mu} deformations with even \mu are allowed, e.g., \beta_{20}, \beta_{22},…
We formulate a time-dependent density functional theory (TDDFT) in terms of the density matrix to study ultrafast phenomena in semiconductor structures. A system of equations for the density matrix components, which is equivalent to the…
The exact-exchange relativistic density functional theory (Ex-RDFT) of atomic nuclei has been solved in three-dimensional lattice space for the first time. The exchange energy is treated within the framework of the orbital-dependent…
Density functional theory (DFT) is widely used to predict chemical properties, but its accuracy is limited by functional approximations and their approximate self-consistent densities. Density-corrected DFT (DC-DFT) is the study of the…
We present a combined density functional theory (DFT), one-step model of photoemission, and soft x-ray angle-resolved photoemission spectroscopy (SX-ARPES) study of the electronic structure of the quaternary borocarbide superconductor…
We employed the Skyrme-Hartree-Fock model to investigate the density distributions and their dependence on nuclear shapes and isospins in the superheavy mass region. Different Skyrme forces were used for the calculations with a special…
The Dirac-Hartree-Fock plus many-body perturbation theory (DHF+MBPT) method has been used to calculate hyperfine structure constants for Fr. Calculated hyperfine structure anomaly for hydrogen-like ion has been shown to be in good agreement…
Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requiring the inclusion of lattice anharmonicity and nuclear…
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…
A new Skyrme-like energy density suitable for studies of strongly elongated nuclei has been determined in the framework of the Hartree-Fock-Bogoliubov theory using the recently developed model-based, derivative-free optimization algorithm…
The foundation of the local energy-density functional method to describe the nuclear ground-state properties is given. The method is used to investigate differential observables such as the odd-even mass differences and odd-even effects in…
Reflection asymmetric covariant density functional theory(CDFT) based on the point-coupling interaction is established on a two-center harmonic-oscillator basis and applied to investigate the Ra puzzle, i.e., the anomalous enhancement of…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
Nuclear structure models built from phenomenological mean fields, the effective nucleon-nucleon interactions (or Lagrangians), and the realistic bare nucleon-nucleon interactions are reviewed. The success of covariant density functional…
Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
With the relativistic representation of the nuclear tensor force that is included automatically by the Fock diagrams, we explored the self-consistent tensor effects on the properties of nuclear matter system. The analysis were performed…
Background: Heavy atomic nuclei are often described using the Hartree-Fock-Bogoliubov (HFB) method. In principle, this approach takes into account Pauli effects and pairing correlations while other correlation effects are mimicked through…