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Trinity College Dublin

Force field parameters for structure relaxation

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Lead PI: 
Dr. Charles Patterson
Computer simulations of nanostructures frequently require positions of atoms to be relaxed toan equilibrium configuration. Structure relaxations using quantum mechanical methods suchas density functional theory are relatively expensive compared to methods which use classicalforce fields (short range interactions parameterised by e.g. exponential functions and longrange coulomb interactions). This project will be to derive force field parameters from densityfunctional theory calculations on systems with small unit cells and to use them for structurerelaxation of nanostructures with many atoms. The project will use the Quantum Espressoand GULP codes. It will allow you to become acquainted with density functional theory, methods for performing Ewald lattice sums and will require some coding in a compiled language.
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Last updated 07 Oct 2010Contact Research IT.