Related papers: Benchmarking rotational correction energies in odd…
Valuable theoretical predictions of nuclear dipole excitations in the whole chart are of great interest for different nuclear applications, including in particular nuclear astrophysics. Here we present large-scale calculations of the $E1$…
Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…
The measurement of the mass differences for systems bound by the strong force has reached a very high precision with protons and anti-protons. The extension of such measurement from (anti-)baryons to (anti-)nuclei allows one to probe any…
A short review of existing efforts to understand charge radii and related indicators on a global scale within the covariant density functional theory (CDFT) is presented. Using major classes of covariant energy density functionals (CEDFs),…
Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with average errors of a few hundred meV/atom for ionic materials…
Density functional theory (DFT) has become a standard tool for the study of point defects in materials. However, finding the most stable defective structures remains a very challenging task as it involves the solution of a multimodal…
We provide an integration of the universal, perturbative explicitly correlated [2]$_\text{R12}$-correction in the context of the Variational Quantum Eigensolver (VQE). This approach is able to increase the accuracy of the underlying…
The cranked relativistic Hartree+Bogoliubov theory has been applied for a systematic study of the nuclei around 254No, the heaviest elements for which detailed spectroscopic data are available. The deformation, rotational response, pairing…
We discuss various ways to handle self-interaction corrections (SIC) to Density Functional Theory (DFT) calculations. To that end, we use a simple model of few particles in a finite number of states together with a simple zero-range…
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…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
The parity (P) and time-reversal (T) odd coupling constant associated with the tensor-pseudotensor (T-PT) electron-nucleus interaction and the nuclear Schiff moment (NSM) have been determined by combining the result of the measurement of…
The equation of state (EOS) of extremely dense matter is crucial for understanding the properties of rotating neutron stars. Starting from the widely used realistic Bonn potentials rooted in a relativistic framework, we derive EOSs by…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
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…
We study linear-response time-dependent density-functional theory (DFT) based on the single-determinant range-separated hybrid (RSH) scheme, i.e. combining a long-range Hartree-Fock exchange kernel with a short-range DFT…
Towards the microscopic theoretical description for large amplitude collective dynamics, we calculate the coefficients of inertial masses for low-energy nuclear reactions. Under the scheme of energy density functional, we apply the…
We argue that the neutrino oscillation probabilities in matter are best understood by allowing the mixing angles and mass-squared differences in the standard parametrization to `run' with the matter effect parameter $a=2\sqrt{2}G_F N_e E$,…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…