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Project: Implementation of a generalized third dynamics within the Car-Parrinello ab-initio Molecular Dynamics formalism.

project duration
01-JAN-01 – 31-AUG-04
abstract
Ab-initio molecular dynamics calculations based upon the Car-Parrinello formalism get more and more interest from the scientific and industrial world. In the CP formalism the pute classical description of the atomic nuclei is merged with the quantummechanical description of the electronic motion. It is the intention of the project to extend the formalism with insertion of a third dynamics that makes open the possibility to simulate chemical reactions. We plan to apply the scheme to elementary reactions appearing in the thermal cracking of hydrocarbons.