The mixed regularity of electronic wave functions in fractional order and weighted Sobolev spaces (Q444059): Difference between revisions

The Schrödinger equation is a system of equations for electrons and nuclei. The large number of variables, the oscillatory behavior of the solutions, and the different time scales on which they can vary contribute to making this a difficult problem to approximate numerically. The problem is simplified by focusing on the electrons, which still leads to the study of eigenfunctions for a Hamilton operator \[ H = - \frac12 \sum_{i = 1}^N \Delta_i - \sum_{i = 1}^N \sum_{\nu = 1}^K \frac{Z_{\nu}}{| x_i - a_{\nu} | } + \frac12 \sum_{\substack{ i, j = 1\\ i \neq j}}^N \frac{1}{ | x_i - x_j |}, \] where \(u:(R^3)^N \mapsto R\), \(u(x_1, x_2, \dots, x_N) \in R\), and the Sobolev norm \(H^{\theta, m}_{\text{mix}}\) is defined via the Fourier transform using \[ P_{\text{iso}} (\omega) = 1 + \sum_{i = 1}^N |\omega_i|^2, \qquad P_{\text{mix}}(\omega) = \prod_{i = 1}^N (1 + |\omega_i|^2)^N, \] where \(\omega_i \in R^3\) and \[ | \omega_i |^2 = \sum_{\nu = 1}^3 \omega_{i, \nu}^2. \] The authors set \[ ||| u |||_{\theta, m}^2 = \int P_{\text{iso}} (\omega)^m P_{\text{mix}}(\omega)^{\theta} | \widehat{u}(\omega)|^2 \, d\omega. \] The Sobolev space \(H^{\theta,n}_{\text{mix}}\) consists of all functions which are square integrable and for which the above norm is finite. The main result of the article is a regularity result for eigenfunctions \(u\) of the Hamilton operator \(H\). They show that \[ u \in H^{1, 0}_{\text{mix}} \cap \bigcap_{\theta < 3/4} H^{\theta, 1}_{\text{mix}}, \] where in general the bound 3/4 can neither be reached nor improved further. There are exceptions e.g. with electrons having the same spin; the eigenfunctions are then in \(H^{1, 1}_{\text{mix}}\). If there is just a single electron, the eigenfunctions are in \( H^{\theta, 1}_{\text{mix}}\) for \(\theta < 3/2\), and one can say that the effect of the electron-electron interaction is to halve the order of mixed regularity. From the author's abstract: ``Such results are important for the study of sparse grid-like expansions of the wave functions and show that their asymptotic convergence rate measured in terms of the number of ansatz functions involved does not deteriorate with the number of electrons.''