GPU Computing Gems Emerald Edition

Chapter 10. Wavelet-Based Density Functional Theory Calculation on Massively Parallel Hybrid Architectures

Luigi Genovese, Matthieu Ospici, Brice Videau, Thierry Deutsch and Jean-François Méhaut

Electronic structure calculations has become in recent years a widespread tool to predict and investigate electronic properties of physics at the nanoscale. Among the different approaches, the Kohn-Sham (KS) formalism [1] in the density functional theory (DFT) framework has certainly become one of the most used. At the same time, the need to simulate systems more and more complex together with the increase in computational power of modern machines pushes the formalism toward limits that were unconceivable just a few years ago. It is thus important to ...