摘要：

In studying highly excited ro-vibrational spectra of polyatomic molecules, the traditional direct diagonalization approach becomes impractical because of the formidable computational resources needed I will in this talk discuss some recent advances in solving large dimensional molecular eigenproblems using sparse matrix techniques. In particular, I will talk about the Lanczos algorithm and the Chebyshev-based filter-diagonalization method. These techniques are based on matrix-vector multiplication and thus amenable to larger problems. Applications to highly excited (ro-)vibrational spectra of tri- and tetratomic systems such as SO₂ and HOOH will be presented.

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