East African School on Density Functional Theory and Applications using the SIESTA code
11th – 15th October 2021- Technical University of Kenya , School of Physics and Earth Sciences, Nairobi, Kenya -
The school aims at introducing ab initio calculations and molecular dynamics simulation to researchers and postgraduate students of different disciplines, using the SIESTA code.
Electronic structure codes have become mature enough to be used by scientists not trained in the development of the methods themselves. This is a shift away from traditional practice, in which the know-how and the right to use the code was acquired through a long internship. Nowadays, most codes are distributed with very light licensing restrictions. While this ease of access is in principle a good thing, it carries the risk of uncritical or poor use of the codes by untrained people. There is thus increasing demand for training in the sensible use of these methods, with the goal that the prospective user understands the physical and main technical approximations behind a method. The Siesta code has become quite popular and is increasingly being used by researchers in geosciences, biology, and engineering. Siesta's efficiency stems from the use of strictly localized basis sets and from the implementation of linear-scaling algorithms that can be applied to suitable systems. It’s accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of plane-wave methods. This school aims at introducing the Siesta code to researchers in East Africa. Basic practice, a grounding on the capabilities of the method and the approximations used shall be emphasized.