Using Abinit for catalysis research involves several steps:
System Setup: Define the atomic structure of the catalytic system, including the catalyst, reactants, and possibly the support material. Input Parameters: Set up the input parameters for the calculations, such as the exchange-correlation functional, k-point sampling, and energy cutoffs. Calculation: Run the calculations to obtain optimized geometries, electronic structures, and other properties of interest. Analysis: Analyze the results to understand the active sites, reaction mechanisms, and other critical aspects of the catalytic process.
