title: Using multi-dimensional Smolyak interpolation to make a sum-of-products potential.
abstract: 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).
authors.affiliation: Chemistry Department, Queen's University, Kingston, Ontario K7L 3N6, Canada.
authors.forename: Gustavo
authors.initials: G
authors.lastname: Avila
authors.affiliation: Chemistry Department, Queen's University, Kingston, Ontario K7L 3N6, Canada.
authors.forename: Tucker
authors.initials: T
authors.lastname: Carrington