期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 21, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3140272
关键词
matrix algebra; Schrodinger equation; vibrational states
资金
- Natural Sciences and Engineering Research Council of Canada
- Centre de recherches mathematiques in Montreal
- Canada Research Chairs Programme
For the purpose of calculating (ro-)vibrational spectra, rate constants, scattering cross sections, etc. product basis sets are very popular. They, however, have the important disadvantage that they are unusably large for systems with more than four atoms. In this paper we demonstrate that it is possible to efficiently use a basis set obtained by removing, from a product basis set, functions associated with the largest diagonal Hamiltonian matrix elements. This is done by exploiting the fact that for every factor of every term in the Hamiltonian, there is a basis-set order in which the matrix representation of the factor is block diagonal. Due to this block diagonality the Lanczos algorithm can be implemented efficiently. Tests with model Hamiltonians with as many as 32 coordinates illustrate the merit of the ideas.
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