Related papers: Microscopically-based energy density functionals f…
We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…
In the present paper we explore the neutron-drip region of cold non-rotating isolated neutron stars. We have performed extended nuclear-structure calculations for nuclei embedded in the electron gas. For modeling the outer crust we use a…
We develop the isospin-invariant Skyrme-EDF method by considering local densities in all possible isospin channels and proton-neutron (p-n) mixing terms as mandated by the isospin symmetry. The EDF employed has the most general form that…
Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…
The possibility of adding a D-wave term to the standard Skyrme effective interaction has been widely considered in the past. Such a term has been shown to appear in the next-to-next-to-leading order of the Skyrme pseudo-potential. The aim…
The purpose of this study is threefold: first, to identify a scheme for the determination of the surface energy coefficient a_surf that offers the best compromise between robustness, precision, and numerical efficiency; second, to analyze…
Background: Nuclear fission is a complex large-amplitude collective decay mode in heavy nuclei. Microscopic density functional studies of fission have previously concentrated on adiabatic approaches based on constrained static calculations…
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…
Despite its widespread use, density functional theory (DFT) has several notable areas of failure; perhaps the most well-studied of these failures is self-interaction error (SIE). Density corrected DFT (DC-DFT) was proposed as a potential…
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…
Chiral effective theory has become a powerful tool for studying the low-energy properties of QCD. In this work, we apply an extended chiral effective theory -- chiral-scale effective theory -- including a dilatonic scalar meson to study…
It is found that, in closed-$l$-shell atoms, the exact local exchange potential $v_{\text{x}}(\bf r)$ of the density functional theory (DFT) is very well represented, within the region of every atomic shell, by each of the suitably shifted…
The increasing interest in the Mueller density-matrix-functional theory has led us to a systematic mathematical investigation of its properties. This functional is similar to the Hartree-Fock functional, but with a modified exchange term in…
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. Phys. 149, 194301 (2018)]. This basis-set correction relies…
Extending density functional theory (DFT) to an {\it ab initio} orbital functional theory (OFT) requires new methodology for nonlocal exchange and correlation potentials. This paper describes such modifications to a standard Dirac-Slater…
Recently, it has been recently shown that the linear response theory in symmetric nuclear matter can be used as a tool to detect finite size instabilities for different Skyrme functionals. In particular it has been shown that there is a…
Based on an extended Skyrme interaction that includes the terms in relative momenta up to sixth order, corresponding to the so-called Skyrme pseudopotential up to next-to-next-to-next-to leading order (N3LO), we derive the expressions of…
In developing theories of nuclear binding energy such as density-functional theory, the effort required to make a fit can be daunting due to the large number of parameters that may be in the theory and the large number of nuclei in the mass…
A new scheme to study the properties of finite nuclei is proposed based on the Dirac-Brueckner-Hartree-Fock (DBHF) approach starting from a bare nucleon-nucleon interaction. The relativistic structure of the nucleon self-energies in nuclear…
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,…