相关论文: Nuclear cusps and singularities in the non-additiv…
Fluids in nanopores are of importance for many engineering applications, including energy storage in supercapacitors, hydrocarbons recovery from unconventional sources, or water desalination. Thermodynamic properties of fluids confined in…
In this paper, the three-dimensional (3D) isentropic compressible Navier-Stokes equations with degenerate viscosities (\textbf{ICND}) is considered in both the whole space and the periodic domain. First, for the corresponding Cauchy…
The formation of singularity and breakdown of strong solutions to the two-dimensional (2D) Cauchy problem of the full compressible Navier-Stokes equations with zero heat conduction are considered. It is shown that for the initial density…
In this work, the calculation of complexity on atomic systems is considered. In order to unveil the increasing of this statistical magnitude with the atomic number due to the relativistic effects, recently reported in [A. Borgoo, F. De…
In this article, we consider the extended Kohn-Sham model for atoms subjected to cylindrically-symmetric external potentials. The variational approximation of the model and the construction of appropriate discretization spaces are detailed…
Magnetic rotation and antimagnetic rotation are exotic rotational phenomena observed in weakly deformed or near-spherical nuclei, which are respectivelyinterpreted in terms of the shears mecha-nism and two shearslike mechanism. Since their…
The conventional approaches to the inverse density functional theory problem typically assume non-degeneracy of the Kohn-Sham (KS) eigenvalues, greatly hindering their use in open-shell systems. We present a generalization of the inverse…
In this paper density functionals for Coulomb systems subjected to electric and magnetic fields are developed. The density functionals depend on the particle density, $\rho$, and paramagnetic current density, $j^p$. This approach is…
It is known that the asymptotic decay of the electron density $n(\br)$ outside a molecule is informative about its first ionization potential $I_0$, $n(|\br|\to\infty) \sim \text{exp}(-2\sqrt{2I_0}\,r)$. This dictates the orbital energy of…
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…
The asymptotics of the Kohn-Sham (KS) exact exchange potential $V_x(z)$ of a jelliumlike semi-infinite metal is investigated, in the framework of the optimized-effective-potential formalism of density-functional theory. Our numerical…
We evaluate analytically some ground state properties of two-dimensional harmonically confined Fermi vapors with isotropy and for an arbitrary number of closed shells. We first derive a differential form of the virial theorem and an…
Accurate first-principles calculations for the energies, charge distributions, and spin symmetries of many-electron systems are essential to understand and predict the electronic and structural properties of molecules and materials.…
Density Functional Theory (DFT) is a powerful and accurate tool exploited in Nuclear Physics to investigate the ground-state and some collective properties of nuclei along the whole nuclear chart. Models based on DFT are, however, not…
Excitations of chiral rotation observed in triaxial nuclei and magnetic and/or antimagnetic rotations seen in near-spherical nuclei have attracted a lot of attention. Unlike conventional rotation in well-deformed or superdeformed nuclei,…
In the present paper we derive the general expressions for the differential entropy per particle near van Hove singularities (vHs) in the density of states. The dependence of entropy per particle on chemical potential and temperature…
The high-frequency Raman-active phonon modes of metallic single-walled carbon nanotubes (SWNTs) are thought to be characterized by Kohn anomalies (KAs), which are expected to be modified by the doping-induced tuning of the Fermi energy…
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…
We investigate the particle and kinetic-energy densities for a system of $N$ fermions confined in a potential $V(\bfr)$. In an earlier paper [J. Phys. A: Math. Gen. {\bf 36}, 1111 (2003)], some exact and asymptotic relations involving the…
Are quasicrystals stable or metastable? Density functional theory (DFT) is often used to evaluate thermodynamic stability, but quasicrystals are long-range aperiodic and their energies cannot be calculated using conventional ab initio…