Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: Application to vibrating surface atoms
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]
|Collections||ANU Research Publications|
|Source:||The Journal of Chemical Physics|
|01_Frankcombe_Using_Hessian_update_formulae_2014.pdf||Published Version||528.82 kB||Adobe PDF|
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