相关论文: Electron Wavefunctions and Densities for Atoms

In a framework for long-range density-functional theory we present a unified full-field treatment of the asymptotic van der Waals interaction for atoms, molecules, surfaces, and other objects. The only input needed consists of the electron…

We prove an optimal upper bound for the density of electrons of an infinite Bohr atom (no electron-electron interactions) described by the relativistic operators of Chandrasekhar and Dirac. We also consider densities in each angular…

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…

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…

For Hill's equation on [0,infinity) we prove new characterizations of the spectral function rho(lambda) and the spectral density function f(lambda) based on analysis involving a companion system of first order differential equations in…

The atomization energies of molecules from first-principles density functional approximations improve from the local spin-density approximation (LSDA) to the Perdew-Burke-Ernzerhof (PBE)) generalized gradient approximation (GGA) to the…

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…

We propose an ansatz for the wave function of a non-interacting quantum particle in a deterministic quasicrystalline potential. It is applicable to both continuous and discrete models and includes Sutherland's hierarchical wave function as…

Within a plane-wave approximation in scattering, an incoming wave packet's Wigner function stays everywhere positive, which obscures such purely quantum phenomena as non-locality and entanglement. With the advent of the electron microscopes…

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…

The motion of an electron in an image field and a blocking electric field is considered in semiclassical approximation. An exact analytical expression is found for the density of the energy spectrum of states. The dependence of spectral…

In this paper, we deal with the electrostatic Born-Infeld equation \begin{equation}\label{eq:BI-abs} \tag{$\mathcal{BI}$} \left\{ \begin{array}{ll} -\operatorname{div}\left(\displaystyle\frac{\nabla \phi}{\sqrt{1-|\nabla \phi|^2}}\right)=…

We present a general multi-component density functional theory in which electrons and nuclei are treated completely quantum mechanically, without the use of a Born-Oppenheimer approximation. The two fundamental quantities in terms of which…

Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…

Maxwell's equations in the vacuum can be formally cast in the form of Schr\"odinger's equation. Unfortunately, the vector to which this equation directly applies is not a wavefunction: its amplitude squared is not a probability density but…

The article discusses the correctness of the assumption about the similarity of molecular continuum electron functions with wave functions in electron-atom scattering. The elastic scattering of slow particles by pair of non-overlapping…

Electron affinity, electronegativity and electrophilicity of several neutral atoms and their positive and negative ions are calculated at various levels of theory using different basis sets in the gas phase as well as in the presence of…

In this note we will first argue that there is evidence in supporting the view that de Broglie waves have a gravitational origin. In view of the extreme weakness of the gravitational field, however, this seems to be an unlikely proposition.…

We propose to use the near-threshold electron scattering data for atoms to guide the reliable experimental determination of their electron affinities (EAs), extracted using the Wigner Threshold Law, from laser photodetachment threshold…

We demonstrate that electrons in quantum dots defined by electrostatic gates in semiconductor nanotubes freeze orderly in space realizing a `Wigner molecule'. Our exact diagonalisation calculations uncover the features of the electron…