Related papers: Regularization of Multi-Reference Energy Density F…

We show that single-particle energies in doubly magic nuclei depend almost linearly on the coupling constants of the nuclear energy density functional. Therefore, they can be very well characterized by the linear regression coefficients,…

Large-scale calculation based on the multi-configuration Skyrme density functional theory is performed for the light N=Z even-even nucleus, 12C. Stochastic procedures and the imaginary-time evolution are utilized to prepare many Slater…

Nuclear density functional theory is the only microscopical theory that can be applied throughout the entire nuclear landscape. Its key ingredient is the energy density functional. In this work, we propose a new parameterization UNEDF2 of…

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…

We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…

The energy minimization involved in density functional calculations of electronic systems can be carried out using an exponential transformation that preserves the orthonormality of the orbitals. The energy of the system is then represented…

We present a novel energy-based numerical analysis of semilinear diffusion-reaction boundary value problems. Based on a suitable variational setting, the proposed computational scheme can be seen as an energy minimisation approach. More…

Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximate free-energy functional for each liquid of interest. We…

In this article, we propose a novel regularization method for a class of nonlinear inverse problems that is inspired by an application in quantitative magnetic resonance imaging (qMRI). The latter is a special instance of a general…

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…

An improved density-matrix expansion is used to calculate the nuclear energy density functional from chiral two- and three-nucleon interactions. The two-body interaction comprises long-range one- and two-pion exchange contributions and a…

We present in this paper the general framework of a method which permits to restore the rotational and particle number symmetries of wave functions obtained in Skyrme HF+BCS calculations. This restoration is nothing but a projection of…

Despite the importance of ligand dissociation energies for computational chemistry, obtaining accurate ab initio reference data is difficult and density-functional methods of uncertain reliability are chosen for feasibility reasons. Here,…

The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…

We further progress along the line of Ref. [Phys. Rev. {\bf A 94}, 043614 (2016)] where a functional for Fermi systems with anomalously large $s$-wave scattering length $a_s$ was proposed that has no free parameters. The functional is…

In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however,…

In this theoretical study, we have derived a simplified analytical expression for the binding energy per nucleon as a function of density and isospin asymmetry within the relativistic mean-field model. We have generated a new…

Random Phase Approximation (RPA) is the basic method for calculation of excited states of nuclei over the Hartree-Fock ground state, suitable also for energy density functionals (EDF or DFT). We developed a convenient formalism for…

We developed new parameterizations of local regularized finite-range pseudopotentials up to next-to-next-to-next-to-leading order (N3LO), used as generators of nuclear density functionals. When supplemented with zero-range spin-orbit and…

A new parametrization PC-PK1 for the nuclear covariant energy density functional with nonlinear point-coupling interaction is proposed by fitting to observables for 60 selected spherical nuclei, including the binding energies, charge radii…