Related papers: Proof of the Strong Scott Conjecture for Atomic an…
We prove the convergence of the density on the scale $Z^{-1}$ to the density of the Bohr atom (with infinitely many electrons) (strong Scott conjecture) for a model that is known to describe heavy atoms accurately.
We consider a large neutral atom of atomic number $Z$, taking relativistic effects into account by assuming the dispersion relation $\sqrt{c^2p^2+c^4}$. We study the behavior of the one-particle ground state density on the length scale…
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…
We consider heavy neutral atoms of atomic number $Z$ modeled with kinetic energy $(c^2p^2+c^4)^{1/2}-c^2$ used already by Chandrasekhar. We study the behavior of the one-particle ground state density on the length scale $Z^{-1}$ in the…
We prove that the electron densities of electronic eigenfunctions of atoms and molecules are smooth away from the nuclei.
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…
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.
Within quantum chemistry, the electron clouds that surround nuclei in atoms and molecules are sometimes treated as clouds of probability and sometimes as clouds of charge. These two roles, tracing back to Schr\"odinger and Born, are in…
We show by a statistical analysis of high-resolution scanning tunneling microscopy (STM) experiments, that the interpretation of the density of electron charge as a statistical quantity leads to a conflict with the Heisenberg uncertainty…
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.
We reformulate the strong-interaction limit of electronic density functional theory in terms of a classical problem with a degenerate minimum. This allows us to clarify many aspects of this limit, and to write a general solution, which is…
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…
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…
An analytic expansion of the exact one-electron momentum density of the Hooke's atom is derived for the case k = 1/4. Electron correlation is shown to have opposite effects on the momentum density, compared with the Moshinsky's atom, but is…
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.…
We present new ab initio calculations of the electronic structure of various atoms and molecules in strong magnetic fields ranging from B=10^12 G to 2x10^15 G, appropriate for radio pulsars and magnetars. For these field strengths, the…
I is argued here that (at least light) nuclei may reside in a sweet spot: bound weakly enough to be insensitive to the details of the interaction, but dense enough to be insensitive to the exact values of the large two-body scattering…
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…
The cosmic censorship hypothesis, introduced by Penrose forty years ago, is one of the corner stones of general relativity. This conjecture asserts that spacetime singularities that arise in gravitational collapse are always hidden inside…
Under a certain scaling, the electron densities of finite systems become both large and slowly-varying, so that the gradient expansions of the density functionals for the Kohn-Sham kinetic and exchange energies become asymptotically exact…