Floating basis functions in ab initio MO calculations: performance of the DIIS method and computation of vibrational contributions to electric properties

High Performance Computing in Science an

High Performance Computing in Science and Engineering ‘12 || Ab-Initio Calculations of the Vibrational Properties of Nanostructures

✍ Nagel, Wolfgang E.; Kröner, Dietmar H.; Resch, Michael M. 📂 Article 📅 2012 🏛 Springer Berlin Heidelberg 🌐 German ⚖ 847 KB

This book presents the state-of-the-art in simulation on supercomputers. Leading researchers present results achieved on systems of the High Performance Computing Center Stuttgart (HLRS) for the year 2012. The reports cover all fields of computational science and engineering ranging from CFD via com