Quasiclassical Molecular Dynamics study of chemisorption of CO (vi,ji) Molecule on Pdn Cluster
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Saudi Digital Library
Abstract
In this work we focus on the following:
- Stochastic and Deterministic methods.
- Types of models (NVT,NPT, ….etc.,).
- Evolution equations of the system with choosing parameters.
- Getting more accuracy solutions by different algorithms.
- Solving many body problem by DFT theory.
- Avoiding errors by using some approximations.
- Identifying some potentials.
- Having calculations in the Model
- Results and discussion on our theoretical work