The role of the application experts is to transfer HPC competence and computational know-how within the respective fields to UPPMAX users.
For help or advice on using, developing or tuning HPC applications you can contact the SNIC-UPPMAX application experts directly, preferably via e-mail: email@example.com.
Theoretical Material Physics Diana Iusan
Density functional theory (DFT) is used extensively to study the properties of real materials. Electronic, structural, magnetic, optical, elastic and several other properties can be calculated by DFT based electronic structure codes. The accuracy of the DFT based methods not only allows one to analyze experimental data with a good precision but also have the power of accurate prediction.
Algorithm and Code Development Elias Rudberg
When moving code from a single processor machine to a parallel computer, both the code and the underlying algorithms must be adapted to the parallel environment. Finding and exploiting the inherent parallelism as well as choosing a suitable parallel programming model (MPI/OpenMP) becomes key issues for porting the code.
Performance Optimization and Scripting Marcus Holm
Using high-performance parallel computers to solve problems effectively requires an appropriate algorithm, an efficient implementation of that algorithm, and a good workflow. I can help with algorithm development, optimization techniques, and also scripts to manage experiments more effectively.
Scientific Visualization Anders Hast
Visualization of data is often done when presenting results, but it may also be used as a general analysis tool throughout the whole research process. Scientific visualization is more than just computer graphics as it aims to get insight on the numerical data and a deeper understanding of it.
Bioinformatics Douglas Scofield, Martin Dahlö, Wesley Schaal
By combining computer science, mathematics, statistics and information technology, bioinformaticians try to answer questions and problems that arise in modern biology. Bioinformatics tools and software are used for the end analysis, as well as a guide for further experiments
Computational Biology/Chemistry Nina Fischer
Biological molecules can be studied using molecular dynamics (MD) simulations. MD simulations can provide detailed information about fluctuations and conformational changes of small molecules, proteins, nucleic acids and complexes thereof. These simulations can be performed in software packages like Gromacs, Desmond, and Amber.
Modeling of materials in chemistry Pavlin Mitev
Development and evaluation of theoretical and computational methods for modeling of static and dynamical properties of inorganic solid and liquid phase materials with focus on developing new transferable classical potentials.
In collaboration with eSSENCE
Cloud Computing Salman Toor
Cloud computing offers an improved model for Distributed Computing Infrastructures (DCI). The promise is to deliver on-demand resources allocation, scalability, reliability, easy to use and vendor agnostic platform both for computational and storage resources. Based on the power of virtualization, cloud systems manage to provides *-as-a-service that ranges from infrastructure to small software modules.