A Structure-Preserving LOBPCG Algorithm for the Bethe-Salpeter Eigenvalue Problem

Abstract: The Bethe-Salpeter eigenvalue problem is a structured eigenvalue problem arising in many-body physics. In practice, a few of the smallest positive eigenvalues and the corresponding eigenvectors need to be computed. In principle, the LOBPCG algorithm can be applied to solve this eigenvalue problem. However, direct application of the existing LOBPCG algorithm does not utilize the inherent structure of the problem. We design a structure-preserving eigensolver based on the indefinite LOBPCG algorithm to efficiently solve the Bethe-Salpeter eigenvalue problem. We propose an improved Hetmaniuk-Lehoucq trick for the indefinite inner product, as well as an adaptive, multi-level orthogonalization strategy to ensure the numerical stability of our algorithm. Numerical experiments demonstrate that the proposed algorithm can efficiently and accurately compute the desired eigenpairs. Since the symplectic eigenvalue problem for symmetric positive definite matrices can be transformed to the Bethe-Salpeter eigenvalue problem, our algorithm can naturally be adopted as a symplectic eigensolver.