Conferences - Seminars

24JAN
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  17:00-18:00 MED 2 1124

New technologies are made possible by new materials, and until recently new materials could only be discovered experimentally. However, approaches based on the fundamental laws of quantum mechanics are now integrated to many design initiatives in academia and industry, underpinning efforts such as the Materials Genome initiative or the computational crystal structure prediction (CSP [1]). ... Read more about "Towards the design of molecular materials: from many-body methods to enhanced density functional approximations"
By Jan Gerit Brandenburg (University of Göttingen & University College London)
25JAN
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  11:00-12:00 MED 2 1124

The theoretical study of realistic systems of interest in life sciences or nanotechnology is possible only if the contrasting goals of high accuracy and low computational costs are met. Despite its success and increased popularity, DFT fails at times in the ultimate goal of being a predictive tool. For this reason, development of alternative electron ... Read more about "At odds with electron correlation: are we betting solely on the winning horse?"
By Francesco Aquilante (University of Geneva)
30JAN
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  11:00-12:00 MED 2 1124

I will present five short stories on the derivation of models of the interatomic interaction from Density Functional Theory (DFT), the validation of potentials and their application to the simulation of phase transformations. I will show how a systematic coarse graining of the electronic structure from DFT to the tight-binding approximation and analytic Bond-Order Potentials ... Read more about "Development and validation of interatomic potentials and application to the simulation of phase transformations"
By Ralf Drautz (ICAMS, Ruhr-Universität Bochum)