The electron densities of pseudorelativistic eigenfunctions 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 corresponding one-electron densities are smooth away from the nuclei.Comment: 16 page

Source Coding in Networks with Covariance Distortion Constraints

We consider a source coding problem with a network scenario in mind, and formulate it as a remote vector Gaussian Wyner-Ziv problem under covariance matrix distortions. We define a notion of minimum for two positive-definite matrices based on which we derive an explicit formula for the rate-distortion function (RDF). We then study the special cases and applications of this result. We show that two well-studied source coding problems, i.e. remote vector Gaussian Wyner-Ziv problems with mean-squared error and mutual information constraints are in fact special cases of our results. Finally, we apply our results to a joint source coding and denoising problem. We consider a network with a centralized topology and a given weighted sum-rate constraint, where the received signals at the center are to be fused to maximize the output SNR while enforcing no linear distortion. We show that one can design the distortion matrices at the nodes in order to maximize the output SNR at the fusion center. We thereby bridge between denoising and source coding within this setup

Non-isotropic cusp conditions and regularity of the electron density of molecules at the nuclei

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 positions of the nuclei, such that mu belongs to C^{1,1}(R^3), i.e., mu has locally essentially bounded second derivatives. An example constructed using Hydrogenic eigenfunctions shows that this regularity result is sharp. For atomic eigenfunctions which are either even or odd with respect to inversion in the origin, we prove that mu is even C^{2,\alpha}(R^3) for all alpha in (0,1). Placing one nucleus at the origin we study rho in polar coordinates x=r*omega and investigate rho'(r,omega) and rho''(r,omega) for fixed omega as r tends to zero. We prove non-isotropic cusp conditions of first and second order, which generalize Kato's classical result.Comment: 19 page

Positivity and lower bounds to the decay of the atomic one-electron density

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 when the eigenvalue is below the corresponding essential spectrum.Comment: 20 page