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Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: Application to vibrating surface atoms

Frankcombe, Terry J.

Description

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...[Show more]

CollectionsANU Research Publications
Date published: 2014-03-21
Type: Journal article
URI: http://hdl.handle.net/1885/16179
Source: The Journal of Chemical Physics
DOI: 10.1063/1.4868637

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