Estimates on derivatives of coulombic wave functions and their electron densities (Q2030088): Difference between revisions

Closed-form expressions for non-relativistic quantum-mechanical atomic eigenfunctions, obeying the Schrödinger equation \[\left[\sum_{i=1}^{N}\left(-\frac{\hbar^{2}}{2m}\Delta_{i} -\frac{Ze^{2}}{(4\pi\epsilon_{0})|\boldsymbol{r}_{i}|}\right) +\frac{1}{2}\sum_{\substack{i,j=1 \\ (i\neq j)}}^{N} \frac{e^{2}}{(4\pi\epsilon_{0})|\boldsymbol{r}_{i}-\boldsymbol{r}_{j}|}\right]\psi(\boldsymbol{r}_{1},\ldots,\boldsymbol{r}_{N}) =E\psi(\boldsymbol{r}_{1},\ldots,\boldsymbol{r}_{N})\] subject to physically motivated conditions of single-valuedness and of finiteness for \(|\boldsymbol{r}_{i}|\to0\), for \(|\boldsymbol{r}_{i}|\to\infty\), as well as for \(|\boldsymbol{r}_{i}-\boldsymbol{r}_{j}|\to0\), are not known except for the simplest case of the one-electron (i.e., hydrogen-like) atom, for which \(N=1\). In this paper it is shown that despite this lack of knowledge, it is possible to derive upper local \(L^{p}\) estimates on all partial derivatives of the atomic wave functions for sufficiently large distances from the atomic nucleus. Corresponding bounds are also established for derivatives of one-electron densities defined as \[\rho(\boldsymbol{r}) =\sum_{i=1}^{N}\int_{\mathbb{R}^{3N-3}} \mathrm{d}^{3}\boldsymbol{r}_{1}\ldots \mathrm{d}^{3}\boldsymbol{r}_{i-1} \mathrm{d}^{3}\boldsymbol{r}_{i+1}\ldots \mathrm{d}^{3}\boldsymbol{r}_{N}\: |\psi(\boldsymbol{r}_{1},\ldots,\boldsymbol{r}_{i-1},\boldsymbol{r},\boldsymbol{r}_{i+1},\ldots,\boldsymbol{r}_{N})|^{2}.\]