 TOPICS 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. ORGANIZERS
CO-SPONSORS EPSRC Doctoral Training Center for Theory and Simulation of Materials (TSM-CDT) The Materials for Energy Research Group University of Witwatersrand, South Africa |
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