Related papers: Upper Estimates for Electronic Density in Heavy At…

In heavy atoms and molecules, on the distances $a \gg Z^{-1}$ from all of the nuclei (with a charge $Z_m$) we prove that $\rho_\Psi (x)$ is approximated in $L^p$-norm, by the Thomas-Fermi density.

Lower bound for ${\bar \rho}''(0)$, the second derivative of the spherically averaged atomic electronic density at the nucleus, and upper bound for ${\bar \rho}'''(0)$, the third derivative, are obtained respectively. It is shown that, for…

In heavy atoms and molecules, on the distances $a \ll Z^{-1/3}$ from one of the nuclei (with a charge $Z_m$) we prove that $\rho_\Psi (x)$ is approximated in $L^p$-norm, by the electronic density for a single atom in the model with no…

The strong Scott conjecture about the electron density at a distance 1/Z from an atomic nucleus of charge $Z$ and its generalization for molecules are proved. The density, suitably scaled, converges to an explicit limiting density as $Z \to…

We prove that the electron densities of electronic eigenfunctions of atoms and molecules are smooth away from the nuclei.

Different kinds of averaging of the wavefunctions/densities of the two-electron atomic systems are investigated. Using the Pekeris-like method, the ground state wave functions $\Psi$ of the helium-like atoms with nucleus charge $1\leq…

A new formula that relates the electron density at the nucleus of atoms,rho(0,Z), and the atomic number,Z, is proposed. This formula,rho(0,Z)=a(Z-bZ^(0.5))^3, contains two unknown parameters (a,b) that are derived using a least square…

Starting from an independent-particle model with a finite and arbitrary set of single-particle energies, we develop an analytical approximation to the many-body level density $\rho_A(E)$ and to particle-hole densities. We use exact…

With a special `Ansatz' we analyse the regularity properties of atomic electron wavefunctions and electron densities. In particular we prove an a priori estimate, $\sup_{y\in B(x,R)}|\nabla\psi(y)| \leq C(R) \sup_{y\in B(x,2R)}|\psi(y)|$…

We prove that the electronic densities of atomic and molecular eigenfunctions are real analytic in ${\mathbb R}^3$ away from the nuclei.

We study electron densities of eigenfunctions of atomic Schroedinger operators. We prove the existence of rho~'''(0), the third derivative of the spherically averaged atomic density rho~ at the nucleus. For eigenfunctions with corresponding…

We compute the ab-initio electron density beyond the strict Born-Oppenheimer approximation in crystalline LiH and LiD with density functional methods. By taking into account the quantum mechanical nature of the nuclei, an aspect absent in…

We prove that the electronic density of atomic and molecular eigenfunctions is smooth away from the nuclei. The result is proved without decay assumptions on the eigenfunctions.

We consider a pseudorelativistic model of atoms and molecules, where the kinetic energy of the electrons is given by $\sqrt{p^2+m^2}-m$. In this model the eigenfunctions are generally not even bounded, however, we prove that the…

Information on level density for nuclei with mass numbers A = 20 - 250 is deduced from discrete low-lying levels and neutron resonance data. The odd-mass nuclei exhibit in general 4 - 7 times the level density found for its neighboring…

Electron charge density is a fundamental physical quantity, determining various properties of matter. In this study, we have proposed a deep-learning model for accurate charge density prediction. Our model naturally preserves physical…

The study shows how to define "exactly" the average ion charge $Z_{\rm I}$ in the electron-ion model for plasmas and liquid metals: this definition comes out of the condition that a plasma consisting of electrons and nuclei can be described…

The eigenfunctions of electronic Hamiltonians determine the stable structures and dynamics of molecules through the local distributions of their densities. In this paper an a priori upper bound for such local distributions of the densities…

Depending on the recent experiments and some new way of explaining electron we have developed here equations for velocities of different mode with the charge density. This includes as well how the charge-density can be distributed in the…

A basic quantity in the characterization of relativistic particles is the proton-to-electron (p/e) energy density ratio. We derive a simple approximate expression suitable to estimate this quantity, U_p/U_e = (m_p/m_e)^(3-q)/2, valid when a…