A singularity-based eigenfunction decomposition for Kohn-Sham equations (Q341330)

The paper is focused on the Kohn-Sham equation \[ \left( -\displaystyle\frac{1}{2}\Delta+V+{\mathcal N}(\rho)\right)\Psi_i=\lambda_i\Psi_i, \] where \(\Psi_i\in H_0^1(\mathbb{R}^3)\), \(i=1,\ldots,N\) are the eigenfunctions associated with the \(N\) smallest eigenvalues \(\lambda_i\in\mathbb{R}\), \(i=1,\ldots,N\), with \(\int_{\mathbb{R}^3}\Psi_i\Psi_j=\delta_{ij}\) for all \(i,\,j=1,\ldots,N\), the Coulomb potential \(V\) is defined by \(V(x)=-\displaystyle\sum_{j=1}^M\displaystyle\frac{Z_j}{|x-r_j|}\), the charge density \(\rho\) is a nonnegative function given by \(\rho(x)=\displaystyle\sum_{i=1}^N|\Psi_i(x)|^2\), and \({\mathcal N}\) is a nonlinear term which maps a nonnegative function to some functions on \(\mathbb{R}^3\). By using some nonlinear analysis tools, the authors prove the singularly-based eigenfunction decomposition \(\Psi_i(x)={\mathcal F}(x)\psi_i(x)\) for all \(i=1,\ldots, N\), where \({\mathcal F}(x)=\text{exp}\left(-\displaystyle\sum_{j=1}^MZ_j|x-r_j|\right)\) and \(\psi_i\) has higher regularity than \(\Psi_i\) in any bounded domain \(\Omega\subset \mathbb{R}^3\) for all \(i=1,\ldots, N\).