期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4926651
关键词
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资金
- Natural Sciences and Engineering Research Council of Canada
- Canadian Foundation for Innovation
We propose a new method for obtaining potential energy surfaces in sum-of-products (SOP) form. If the number of terms is small enough, a SOP potential surface significantly reduces the cost of quantum dynamics calculations by obviating the need to do multidimensional integrals by quadrature. The method is based on a Smolyak interpolation technique and uses polynomial-like or spectral basis functions and 1D Lagrange-type functions. When written in terms of the basis functions from which the Lagrange-type functions are built, the Smolyak interpolant has only a modest number of terms. The ideas are tested for HONO (nitrous acid). (C) 2015 AIP Publishing LLC.
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