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CIC07_Master_Basis sets for SIESTA

The theory and simulation lines started in September 2011, and is lead by Emilio Artacho, coming from the University of Cambridge. He is considering candidates for a Master’s project in the generation and characterisation of basis functions for SIESTA. SIESTA is a method and program that allows the computer simulation of materials, liquids, nanostructures, biomolecules, etc. from first-principles, meaning from quantum mechanics. It is used by thousands of scientists across the world, and it was originated and is maintained by a small group of scientists including Artacho. Obtaining and characterising good basis functions is of great importance for the better use of the methods in all those systems: it directly impinges on optimising the relation of accuracy and efficiency.

The work will include theoretical simulations in high-performance computers, and will be suitable for  condensed matter/solid state physics or theoretical chemistry graduates, with good knowledge of English and programming, and interest in computing.

More information: Theory Group

E-mail: e.artacho@nanogune.eu

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