Solution of the $k$-th eigenvalue problem in large-scale electronic structure calculations

Abstract

We consider computing the $k$-th eigenvalue and its corresponding eigenvector of a generalized Hermitian eigenvalue problem of $n\times n$ large sparse matrices. In electronic structure calculations, several properties of materials, such as those of optoelectronic device materials, are governed by the eigenpair with a material-specific index $k.$ We present a three-stage algorithm for computing the $k$-th eigenpair with validation of its index. In the first stage of the algorithm, we propose an efficient way of finding an interval containing the $k$-th eigenvalue $(1 \ll k \ll n)$ with a non-standard application of the Lanczos method. In the second stage, spectral bisection for large-scale problems is realized using a sparse direct linear solver to narrow down the interval of the $k$-th eigenvalue. In the third stage, we switch to a modified shift-and-invert Lanczos method to reduce bisection iterations and compute the $k$-th eigenpair with validation. Numerical results with problem sizes up to 1.5 million are reported, and the results demonstrate the accuracy and efficiency of the three-stage algorithm.