Using multi-dimensional Smolyak interpolation to make a sum-of-products potential

Journal Article · Tue Jul 28 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4926651· OSTI ID:22493955

Avila, Gustavo; Carrington, Tucker ^[1]

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1. Chemistry Department, Queen’s University, Kingston, Ontario K7L 3N6 (Canada)

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)

• OSTI ID: 22493955
• Journal Information: Journal of Chemical Physics, Vol. 143, Issue 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
INTEGRALS
INTERPOLATION
LAGRANGIAN FUNCTION
NITROUS ACID
POLYNOMIALS
POTENTIAL ENERGY
POTENTIALS
QUADRATURES
SURFACES