Speaker
Mr
Francis Opoku
(Department of Applied Chemistry, University of Johannesburg)
HPC content
All calculations were performed using the Cambridge Serial Total Energy Package (CASTEP) code[1] implemented in Materials Studio 2016 [2] with the plane-wave ultrasoft pseudopotentials method [3] and Perdew-Burke-Ernzerhof (PBE) functional for the exchange and correlation contribution [4]. A plane-wave basis set was used to describe the valence electronic states. All the simulations were done using the resources provided by the Centre for High Performance Computing (CHPC), Rosebank, Cape Town [5].
Primary author
Mr
Francis Opoku
(Department of Applied Chemistry, University of Johannesburg)
Co-authors
Dr
Cornie van Sittert
(North-West University)
Dr
Krishna Govender
(CHPC)
Prof.
Penny Govender
(Department of Applied Chemistry, University of Johannesburg, P. O. Box 17011, Doornfontein Campus, 2028, Johannesburg, South Africa)
