D L Thompson et al 2005 J. Phys.: Conf. Ser. 16 252 doi:10.1088/1742-6596/16/1/034
D L Thompson1, A F Wagner2 and M Minkoff3
Show affiliationsThe Interpolative Moving Least Squares (IMLS) fitting scheme is being developed for the purpose of fitting potential energy surfaces used in chemistry. IMLS allows for automatic surface generation in which the fitting method selects the positions at which expensive electronic structure calculations determine specific values on the surface. The resulting surfaces are necessary for accurate kinetics and dynamics.
82.20.Wt Computational modeling; simulation
82.40.-g Chemical kinetics and reactions: special regimes and techniques
82.20.Kh Potential energy surfaces for chemical reactions
82.65.+r Surface and interface chemistry; heterogeneous catalysis at surfaces
Issue 1 (2005)
D L Thompson et al 2005 J. Phys.: Conf. Ser. 16 252
Gih Keong Lau and Hejun Du 2006 J. Micromech. Microeng. 16 1833
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