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

On the convergence of eigenfunctions to threshold energy states

We prove the convergence in certain weighted spaces in momentum space of eigenfunctions of H = T-lambda*V as the energy goes to an energy threshold. We do this for three choices of kinetic energy T, namely the non-relativistic Schr"odinger operator, the pseudorelativistc operator sqrt{-\Delta+m^2}-m, and the Dirac operator.Comment: 15 pages; references and comments added (e.g., Remark 3

Electron Wavefunctions and Densities for Atoms

With a special `Ansatz' we analyse the regularity properties of atomic electron wavefunctions and electron densities. In particular we prove an a priori estimate, $\sup_{y\in B(x,R)}|\nabla\psi(y)| \leq C(R) \sup_{y\in B(x,2R)}|\psi(y)|$ and obtain for the spherically averaged electron density, $\widetilde\rho(r)$, that $\widetilde\rho''(0)$ exists and is non-negative

Hartree-Fock theory for pseudorelativistic atoms

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 minimizer, and prove regularity away from the nucleus and pointwise exponential decay of the corresponding orbitals

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

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

Maximal partial Latin cubes

We prove that each maximal partial Latin cube must have more than 29.289% of its cells filled and show by construction that this is a nearly tight bound. We also prove upper and lower bounds on the number of cells containing a fixed symbol in maximal partial Latin cubes and hypercubes, and we use these bounds to determine for small orders n the numbers k for which there exists a maximal partial Latin cube of order n with exactly k entries. Finally, we prove that maximal partial Latin cubes of order n exist of each size from approximately half-full (n3/2 for even n ≥ 10 and (n3 + n)/2 for odd n ≥21) to completely full, except for when either precisely 1 or 2 cells are empty