相关论文: The electron densities of pseudorelativistic eigen…
We prove that the electron densities of electronic eigenfunctions of atoms and molecules are smooth away from the nuclei.
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 prove that the electronic densities of atomic and molecular eigenfunctions are real analytic in ${\mathbb R}^3$ away from the nuclei.
We study the Hartree-Fock model for pseudorelativistic atoms, that is, atoms where the kinetic energy of the electrons is given by the pseudorelativistic operator \sqrt{(pc)^2+(mc^2)^2}-mc^2. We prove the existence of a Hartree-Fock…
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…
From non-linear theory of electromagnetism, suggested in (physics/9801031), follows that non-relativistic equation for scalar potential of electron in the field of nuclei is equivalent to respective Schr\"odinger equation. For mass and…
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…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
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…
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…
Spatial localization of the electrons of an atom or molecule is studied in models of non-relativistic matter coupled to quantized radiation. We give two definitions of the ionization threshold. One in terms of spectral data of cluster…
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the…
With a special `Ansatz' we analyse the regularity properties of atomic electron wavefunctions and electron densities. In particular we prove an a priori estimate, $\sup_{y\in B(x,R)}|\nabla\psi(y)| \leq C(R) \sup_{y\in B(x,2R)}|\psi(y)|$…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
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…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
Density functional theory is used to describe electrolyte solutions in contact with electrodes of planar or spherical shape. For the electrolyte solutions we consider the so-called civilized model, in which all species present are treated…
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 show that within the framework of a simple local nuclear energy density functional (EDF), one can describe accurately the one-- and two--nucleon separation energies of semi--magic nuclei. While for the normal part of the EDF we use…