Generation of potential energy surfaces in high dimensions and their haptic exploration.
Identifieur interne : 001C46 ( Ncbi/Checkpoint ); précédent : 001C45; suivant : 001C47Generation of potential energy surfaces in high dimensions and their haptic exploration.
Auteurs : Moritz P. Haag [Suisse] ; Konrad H. Marti ; Markus ReiherSource :
- Chemphyschem : a European journal of chemical physics and physical chemistry [ 1439-7641 ] ; 2011.
Abstract
A method is proposed for the automated generation of potential energy surfaces in high dimensions. It combines the existing algorithm for the definition of new energy data points, based on the interpolating moving least-squares algorithm with a simulated annealing procedure. This method is then studied in a haptic quantum chemistry environment that requires a fast evaluation of gradients on a potential energy surface with automatic improvement of its accuracy. As an example we investigate the nitrogen binding pathway in the Schrock dinitrogen fixation complex with this set-up.
DOI: 10.1002/cphc.201100539
PubMed: 21994189
Affiliations:
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