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Author Avila, Gustavo ♦ Carrington, Tucker
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ♦ INTEGRALS ♦ INTERPOLATION ♦ LAGRANGIAN FUNCTION ♦ NITROUS ACID ♦ POLYNOMIALS ♦ POTENTIAL ENERGY ♦ POTENTIALS ♦ QUADRATURES ♦ SURFACES
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)
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-07-28
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 4


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