相关论文: Electron Wavefunctions and Densities for Atoms

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 investigate properties of the spherically averaged atomic one-electron density rho~(r). For a rho~ which stems from a physical ground state we prove that rho~ > 0. We also give exponentially decreasing lower bounds to rho~ in the case…

We derive an upper estimate for electronic density $\rho_\Psi (x)$ in heavy atoms and molecules. While not sharp, on the distances $\gtrsim Z^{-1}$ from the nuclei it is still better than the known estimate $CZ^3$ ($Z$ is the total charge…

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…

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

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…

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

As shown by Overhauser and others, accurate pair densities for the uniform electron gas may be found by solving a two-electron scattering problem with an effective screened electron-electron repulsion. In this work we explore the extension…

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…

The asymptotic form of the energy density for a gas of particles surrounding a sphere of mass $M$ and radius $R$ is studied using Einstein's equations. It is shown that if the pressure of the gas $p$ varies linearly with the energy density…

The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local 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…

We give the asymptotic behavior of the ground state energy of Engel's and Dreizler's relativistic Thomas-Fermi-Weizs\"acker-Dirac functional for heavy atoms for fixed ratio of the atomic number and the velocity of light. Using a variation…

We investigate regularity properties of molecular one-electron densities rho near the nuclei. In particular we derive a representation rho(x)=mu(x)*(e^F(x)) with an explicit function F, only depending on the nuclear charges and the…

Standing light waves structure the electronic density of a Rydberg atom in a rich but surprisingly systematic fashion. We uncover these systematics, which are nearly universal across a large range of principal quantum numbers n, by varying…

Relations between particle and wave properties for charge carriers in periodic potentials of crystalline metals and semiconductors are derived. The particle aspects of electrons and holes in periodic potentials are considered using…

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…

Schrodinger's equation predicts something very peculiar about the electron in the Hydrogen atom: its total energy must be equal to zero. Unfortunately, an analysis of a zero-energy wavefunction for the electron in the Hydrogen atom has not…

An analysis of the analytical solution of the Schr\"{o}dinger equation (which is a second order differential equation) for $H_2^+$ shows that the second linear independent solution of this equation is a square integrable function and…

We give a new, short proof of the regularity away from the nuclei of the electronic density of a molecule obtained in [1,2]. The new argument is based on the regularity properties of the Coulomb interactions underlined in [3,4] and on…