ITLApplied  Computational Mathematics Division
ACMD Seminar Series
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Two approaches to fitting the potential energy surface

Bastiaan Braams
Deptartment of Mathematics, Courant Institute of Mathematical Sciences

Wednesday, June 18, 2003 15:00-16:00,
Admin. Bldg. Lecture Room F
Wednesday, June 18, 2003 13:00-14:00,
Room 5000

Abstract: We discuss two distinct approaches to high dimensional interpolation with application to fitting the potential energy surface of small molecules. The first approach is reduced Hermite interpolation, which requires, in the cubic case, function values and gradients on the vertices of a box. This was implemented in a very efficient suite of routines for use with the MULTIMODE code of Bowman and Carter for the nuclear Schroedinger equation. The second approach is global fiting using polynomials in terms of the inverse internuclear distances - generally a redundant set of coordinates. This is currently being used for molecular dynamics modelling of the CH5(+) molecule. We discuss especially the non-trivial construction of a polynomial basis that respects the symmetry of the potential energy surface under permutations of like nuclei.
Contact: G. B. McFadden

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Last updated: 2011-01-12.