Speaker
Mr
Pierre Cilliers
(Catalysis Insititute, Department of Chemical Engineering, University of Cape Town)
HPC content
In this work adsorption energies were calculated, for each adsorption a clean and adsorbed slab was submitted. For each calculation 3 nodes (~72 cores) were used with each submission containing between 20 to 30 atoms. The computational time, using a PBE functional, was 54.6 min/atom with further considerations given to an optB88 functional which required twice the computational time and a SCF iteration increase by a factor of 13. In addition to energy calculations, vibration and nudge elastic band calculations were done with the NEB calculations required to identify a transition state using 10 steps.
Primary author
Mr
Pierre Cilliers
(Catalysis Insititute, Department of Chemical Engineering, University of Cape Town)
Co-authors
Prof.
Eric van Steen
(Catalysis Insititute, Department of Chemical Engineering, University of Cape Town)
Dr
Melissa Petersen
(Catalysis Insititute, Department of Chemical Engineering, University of Cape Town)
