Lawrence Berkeley National Laboratory
A structure preserving lanczos algorithm for computing the optical absorption spectrum
- Author(s): Shao, M
- Da Jornada, FH
- Lin, L
- Yang, C
- Deslippe, J
- Louie, SG
- et al.
Published Web Locationhttps://doi.org/10.1137/16M1102641
© 2018 Society for Industrial and Applied Mathematics. We present a new structure preserving Lanczos algorithm for approximating the optical absorption spectrum in the context of solving the full Bethe–Salpeter equation without Tamm–Dancoff approximation. The new algorithm is based on a structure preserving Lanczos procedure, which exploits the special block structure of Bethe–Salpeter Hamiltonian matrices. A recently developed technique of generalized averaged Gauss quadrature is incorporated to accelerate the convergence. We also establish the connection between our structure preserving Lanczos procedure with several existing Lanczos procedures developed in different contexts. Numerical examples are presented to demonstrate the effectiveness of our Lanczos algorithm.