Analysis of DFT Programs VASP and CP2K Used for Modeling Adsorption, Catalysis, and Advanced Material Properties
Abstract
My assignment for research is to compare the commercial program the Getman group is currently using for their calculations, VASP, against an open-source program that can perform the same calculations, CP2K. Both programs model systems of atoms by solving Kohn-Sahm equations using the density functional theory. The Getman group uses VASP to model the adsorption of various molecular compounds to bulk platinum and other catalysts. The purpose of modelling these systems is to explore the nature of catalysis to determine how molecules could be catalyzed with reduced content of precious metals such as platinum. My research is to convert the VASP input files into CP2K input files and analyze the two programs in terms of processing speed, memory usage, and ease of use. VASP models atoms using plane wave basis sets while CP2K uses atomic orbital basis sets. In order to compare the effectiveness of the programs, a job has to be run using both programs while recording memory usage and processing speed on the Palmetto Cluster. Preliminary testing of CP2K shows that CP2K uses less memory per job and converges faster than VASP.
Analysis of DFT Programs VASP and CP2K Used for Modeling Adsorption, Catalysis, and Advanced Material Properties
Founders Hall 108 A
My assignment for research is to compare the commercial program the Getman group is currently using for their calculations, VASP, against an open-source program that can perform the same calculations, CP2K. Both programs model systems of atoms by solving Kohn-Sahm equations using the density functional theory. The Getman group uses VASP to model the adsorption of various molecular compounds to bulk platinum and other catalysts. The purpose of modelling these systems is to explore the nature of catalysis to determine how molecules could be catalyzed with reduced content of precious metals such as platinum. My research is to convert the VASP input files into CP2K input files and analyze the two programs in terms of processing speed, memory usage, and ease of use. VASP models atoms using plane wave basis sets while CP2K uses atomic orbital basis sets. In order to compare the effectiveness of the programs, a job has to be run using both programs while recording memory usage and processing speed on the Palmetto Cluster. Preliminary testing of CP2K shows that CP2K uses less memory per job and converges faster than VASP.
