Related papers: Atomic shell structure from an orbital-free-relate…
Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
We numerically study a simple fluid composed of particles having a hard-core repulsion, complemented by two short-ranged attractive (sticky) spots at the particle poles, which provides a simple model for equilibrium polymerization of linear…
The Fourier component of the potential energy of interaction of an atom with an atom is represented as a polynomial of the fourth degree from the atomic form factor. A numerical calculation was performed for the atomic form factor in the…
The evolution of single-particle energies with varying isospin asymmetry in the shell model is an important issue when predicting changes in the shell structure for exotic nuclei. In many cases pseudospin partner levels, that are almost…
Approximate molecular calculations via standard Kohn-Sham Density Functional Theory are exactly reproduced by performing self-consistent calculations on isolated fragments via Partition Density Functional Theory [Phys. Rev. A 82, 024501…
Recently predicted and observed Pauli crystals are structures formed by trapped ultracold non-interacting particles obeying Fermi statistics. The relative positions of the particles are determined by the trapping potential and the Pauli…
The Schr\"odinger-Pauli theory of electrons in the presence of a static electromagnetic field can be described from the perspective of the individual electron via its equation of motion or `Quantal Newtonian' first law. The law is in terms…
Classical-like formulas are given in order to evaluate thermal averages of observables belonging to a quantum nonlinear system with dissipation described by the Caldeira-Leggett model [Phys. Rev. Lett. 46, 211 (1981); Ann. Phys. (N.Y.) 149,…
By extrapolating the energies of non-relativistic atoms and their ions with up to 3000 electrons within Kohn-Sham density functional theory, we find that the ionization potential remains finite and increases across a row, even as…
A general shell model formalism for the nonmesonic weak decay of the hypernuclei has been developed.It involves a partial wave expansion of the emitted nucleon waves,preserves naturally the antisymmetrization between the escaping particles…
A study of the effects of non-extensivity on the modelling of atomic physics in hot dense plasmas is proposed within Tsallis' statistics. The electronic structure of the plasma is calculated through an average-atom model based on the…
Recently it was argued that it might be possible treat the conventional nuclear structure problem -- nonrelativistic point nucleons interacting through a static and rather singular potential -- as an effective theory in a shell-model basis.…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
The thermodynamic properties of superconducting electrons are usually studied by means of the quasi-particles distribution; but in this approach, the ground state energy and the dependence of the chemical potential on the electron density…
Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…
Based on the thermodynamic perturbation theory (TPT) and the Random phase approximation (RPA), we present a statistical theory of solutions of electrically neutral soft molecules, every of which is modelled as a set of sites that interact…
The Quasiparticle Random Phase Approximation equations are solved taking into account the Pauli Principle at the expectation value level, and allowing changes in the mean field occupation numbers to minimize the energy while having the…
A consistent theory is developed of the volume energy oscillations of spherical nuclei due to sharpness of the Fermi distribution boundary for quasiparticles. The lowest value of the oscillating part of the energy corresponds to a magic…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…