期刊
JOURNAL OF CHEMICAL PHYSICS
卷 112, 期 12, 页码 5263-5269出版社
AIP Publishing
DOI: 10.1063/1.481096
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We compare the numerical performance of three recursive methods for calculating collisional resonances, which are characterized by complex eigenenergies of an optical potential augmented Hamiltonian. The first approach involves a modified Chebyshev propagation of a real wave packet, followed by low-storage filter-diagonalization. A similar filter-diagonalization scheme replaces the Chebyshev propagation with a more general Faber recursion associated with a specific conformal mapping in the complex plane. The complex resonance eigenenergies are also obtained using a complex-symmetric version of the Lanczos algorithm. Numerical tests for a realistic triatomic system (HCO) indicate that the Lanczos method and the low-storage filter-diagonalization based on the Chebyshev propagation are much more efficient than the Faber approach. (C) 2000 American Institute of Physics. [S0021-9606(00)00412-8].
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