title: Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: application to vibrating surface atoms.
abstract: Modified Shepard interpolation based on second order Taylor series expansions has proven to be a flexible tool for constructing potential energy surfaces in a range of situations. Extending this to gas-surface dynamics where surface atoms are allowed to move represents a substantial increase in the dimensionality of the problem, reflected in a dramatic increase in the computational cost of the required Hessian (matrix of second derivatives) evaluations. This work demonstrates that using approximate Hessians derived from well known Hessian update formulae and a single accurate Hessian can provide an effective way to avoid this expensive accurate Hessian determination.
authors.affiliation: Research School of Chemistry, Australian National University, ACT 0200, Australia.
authors.forename: Terry J
authors.initials: TJ
authors.lastname: Frankcombe