Related papers: Analyticity of the density of electronic wavefunct…

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

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…

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 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…

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 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 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…

We consider an electronic bound state of the usual, non-relativistic, molecular Hamiltonian with Coulomb interactions and fixed nuclei. Away from appropriate collisions, we prove the real analyticity of all the reduced densities and density…

Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…

Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…

Closed analytical formulas are derived for the differential and total cross sections of the non-relativistic photoelectric effect in the three main classes of few-electron atomic systems: (1) neutral atoms and positively charged atomic ions…

Intramolecular electron transfer capability of all metal aromatic and anti-aromatic aluminum cluster compounds is studied in terms of density functional theory based global and local reactivity descriptors. This study will provide important…

Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…

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…

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 prove a priori bounds for all derivatives of non-relativistic Coulombic eigenfunctions, involving negative powers of the distance to the singularities of the many-body potential. We use these to derive bounds for all derivatives of the…

An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…

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…

We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…