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Title: A structure preserving Lanczos algorithm for computing the optical absorption spectrum

Journal Article ·
DOI:https://doi.org/10.1137/16m1102641· OSTI ID:1398473
 [1];  [2];  [3];  [1];  [4];  [2]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Div.
  2. Univ. of California, Berkeley, CA (United States). Dept. of Physics; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Div.
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Computational Research Div.; Univ. of California, Berkeley, CA (United States). Dept. of Mathematics
  4. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
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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.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
1398473
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 9 works
Citation information provided by
Web of Science

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A FEAST Algorithm for the Linear Response Eigenvalue Problem journal August 2019

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97 MATHEMATICS AND COMPUTING