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

Journal Article · Fri Mar 21 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4868637· OSTI ID:22253409

Frankcombe, Terry J., E-mail: [e-mail] ^[1]

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1. Research School of Chemistry, Australian National University, ACT 0200 (Australia)

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.

• OSTI ID: 22253409
• Journal Information: Journal of Chemical Physics, Vol. 140, Issue 11; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
APPROXIMATIONS
EVALUATION
INTERPOLATION
POTENTIAL ENERGY
SERIES EXPANSION
SURFACES