Molecular photoionization cross sections by Stieltjes-Chebyshev moment theory applied to Lanczos pseudospectra.

@article{Gokhberg2009MolecularPC,
  title={Molecular photoionization cross sections by Stieltjes-Chebyshev moment theory applied to Lanczos pseudospectra.},
  author={Kirill Gokhberg and Victor Vysotskiy and Lorenz S. Cederbaum and Loriano Storchi and Francesco Tarantelli and Vitali Averbukh},
  journal={The Journal of chemical physics},
  year={2009},
  volume={130 6},
  pages={064104}
}
Stieltjes imaging technique is widely used for the ab initio computation of photoionization cross sections and decay widths. The main problem hampering the application of the standard Stieltjes imaging algorithms in conjunction with high-level ab initio methods to polyatomic molecules is the requirement of full diagonalization of excessively large Hamiltonian matrices. Here we show that the full diagonalization bottleneck can be overcome by applying the Stieltjes imaging procedure to Lanczos… CONTINUE READING