Related papers: Benchmarking rotational correction energies in odd…
We review the notion of symmetry breaking and restoration within the frame of nuclear energy density functional methods. We focus on key differences between wave-function- and energy-functional-based methods. In particular, we point to…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
The kernel ridge regression (KRR) approach is extended to include the odd-even effects in nuclear mass predictions by remodulating the kernel function without introducing new weight parameters and inputs in the training network. By taking…
Interactions of protons with nuclei are modeled in a form that is suitable for Monte Carlo simulation of proton transport. The differential cross section (DCS) for elastic collisions of protons with neutral atoms is expressed as the product…
Density Functional Resonance Theory (DFRT) is a complex-scaled version of ground-state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of metastable anions. In this formalism, the exact…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
Motivated by the considerable importance of material properties in modern condensed matter physics research, and using techniques of the $N_{e}$ -electron systems in terms of the electron density $n_{\sigma e}\left( r\right) $ needed to…
Solvation free energies are efficiently predicted by molecular density functionnal theory (MDFT) if one corrects the overpressure introduced by the usual homogeneous reference fluid approximation. Sergiievskyi et al. [Sergiievskyi et al.,…
High-spin rotational bands in rare-earth Er ($Z=68$), Tm ($Z=69$) and Yb ($Z=70$) isotopes are investigated by three different nuclear models. These are (i) the cranked relativistic Hartree-Bogoliubov (CRHB) approach with approximate…
Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…
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…
The covariant density functional theory with the point-coupling interaction PC-PK1 is compared with new and accurate experimental masses in the element range from 50 to 91. The experimental data are from a mass measurement performed with…
We propose a novel idea to construct an effective interaction under energy-density-functional (EDF) theories which is adaptive to the enlargement of the model space. Guided by effective field theory principles, iterations of interactions as…
In the random-phase-approximation-amended (RPA-amended) Nilsson-Strutinskij method of calculating nuclear binding energies, the conventional shell correction terms derived from the independent-nucleon model and the Bardeen-Cooper-Schrieffer…
We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…
A method to evaluate the particle-phonon coupling (PC) corrections to the single-particle energies in semi-magic nuclei, based on a direct solving the Dyson equation with PC corrected mass operator, is used for finding the odd-even mass…
We present a relativistic correction scheme to improve the accuracy of 1s core-level binding energies calculated from Green's function theory in the $GW$ approximation, which does not add computational overhead. An element-specific…
Within nuclear DFT, we calculated spectroscopic magnetic dipole and electric quadrupole moments for various quasiparticle configurations of odd-$N$, even-$Z$, $83\leq{}N\leq125$ nuclei ranging from gadolinium to osmium. By tagging the…
Radiative corrections are essential for an accurate determination of $V_{ud}$ from superallowed $\beta$ decays. In view of recent progress in the single-nucleon sector, the uncertainty is dominated by the theoretical description of…