South Africa 2015

The third ASESMA school was held from January 19-30 2015 at the University of Witwatersrand, Johannesburg, South Africa. The school site with resources can be found at


The activity covered basic methodological aspects such as density functional theory, pseudopotentials, plane waves, iterative diagonalization methods, etc. It also included the application of electronic structure methods to the mechanical, dynamical, electronic, and magnetic properties of materials. This school focused in particular on:

A) Optical properties with time-dependent DFT and GW methods

B) Quantum Monte Carlo methods

C) Molecular Dynamics

It consisted of lectures and of hands-on computational laboratories based on state-of-the-art codes. Each participant participated in a project depending upon his/her level. These varied from calculation of the stable structures of materials for those without previous background in density functional calculations to more advanced calculations for those with more experience.


O. Akin-Ojo (AUST, Abuja), G.O. Amolo (Chepkoilel Univ., Eldoret), N. Chetty (Univ. Pretoria), D. Joubert (Univ. of Witwatersrand, local organizer), R. Martin (Univ. Illinois and Stanford Univ.), D. Moeketsi (CHPC, Cape Town), B. M'Passi-Mabiala (UMN Brazzaville), S. Narasimhan (JNCASR, Bangalore), A. Quandt (Univ. of Witwatersrand), S. Scandolo (ICTP, Trieste), W. Soboyejo (AUST, Abuja), N. Spaldin (ETH Zürich), R. Warmbier (Univ. of Witwatersrand)


EPSRC Doctoral Training Center for Theory and Simulation of Materials (TSM-CDT)



The Materials for Energy Research Group



Thomas Young Centre

University of Witwatersrand, South Africa

US Liaison Committee for IUPAP