Computing the k-th Eigenvalue of Symmetric $H^2$-Matrices (2311.08618v1)

Abstract: The numerical solution of eigenvalue problems is essential in various application areas of scientific and engineering domains. In many problem classes, the practical interest is only a small subset of eigenvalues so it is unnecessary to compute all of the eigenvalues. Notable examples are the electronic structure problems where the $k$-th smallest eigenvalue is closely related to the electronic properties of materials. In this paper, we consider the $k$-th eigenvalue problems of symmetric dense matrices with low-rank off-diagonal blocks. We present a linear time generalized LDL decomposition of $\mathcal{H}^2$ matrices and combine it with the bisection eigenvalue algorithm to compute the $k$-th eigenvalue with controllable accuracy. In addition, if more than one eigenvalue is required, some of the previous computations can be reused to compute the other eigenvalues in parallel. Numerical experiments show that our method is more efficient than the state-of-the-art dense eigenvalue solver in LAPACK/ScaLAPACK and ELPA. Furthermore, tests on electronic state calculations of carbon nanomaterials demonstrate that our method outperforms the existing HSS-based bisection eigenvalue algorithm on 3D problems.