A structure preserving Lanczos algorithm for computing the optical absorption spectrum
Numerical Analysis
2018-06-07 v3 Computational Physics
Abstract
We present a new structure preserving Lanczos algorithm for approximating the optical absorption spectrum in the context of solving 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.
Cite
@article{arxiv.1611.02348,
title = {A structure preserving Lanczos algorithm for computing the optical absorption spectrum},
author = {Meiyue Shao and Felipe H. da Jornada and Lin Lin and Chao Yang and Jack Deslippe and Steven G. Louie},
journal= {arXiv preprint arXiv:1611.02348},
year = {2018}
}