title: Generation of potential energy surfaces in high dimensions and their haptic exploration.
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.
authors: ETH Zurich, Laboratorium für Physikalische Chemie, Wolfgang-Pauli-Strasse 10, 8093 Zürich, Switzerland.
authors: Moritz P
authors: MP
authors: Haag
authors: Konrad H
authors: KH
authors: Marti
authors: Markus
authors: M
authors: Reiher