MaRDI Workshop on Scientific Computing

Like in all scientific disciplines research data in mathematics has become vast, it is complex and multifaceted, and, through the successful application of mathematics in interdisciplinary research, it is widespread in the scientific landscape. It ranges from information bases such as the standard reference data for special functions, tables and similar mathematical objects to highly complex...

Within the collaborative research center "CRC 1456 - Mathematics of Experiment" of the German Research Foundation (DFG) several research groups from the natural sciences and mathematics jointly work on measurement and extracting the most information from them. These measurement data come from different types of measurements ranging from nanoscale imaging to observations of the Sun. As the...

Knowledge graphs basing on ontologies enables us to describe and connect research data, software, methods, actors and instruments in a machine readable and actionable manner. Ontologies function in this context as a formalized language that unify a semantic description of research results, their content and their provenance.

Metadata4Ing (m4i) (https://w3id.org/nfdi4ing/metadata4ing/),...

With a strong reliance on research software projects in both industry
and for scientific simulations, research software sustainability is
increasingly becoming a major point of contention. A necessary but
nonsufficient aspect of software sustainability is Continuous
Integration and Benchmarking (CI/CB/Cx). In addition, software
flexibility to support newer HPC hardware as well as modern,...

STFC's Computational Mathematics Group provides support and mathematical software for the UK's large scale facilities, such as the ISIS Neutron and Muon source, the Diamond Light Source, the Central Laser Facility, and the Culham Centre for Fusion Energy. These facilities are visited by thousands of researchers each year, and they produce increasingly large amounts of data that needs to be...

In my talk, I will present the library deal.II, an open-source software aiming at the rapid development of simulation codes for partial differential equations based on the finite element method. The guiding principle of deal.II is to provide functions for the main building blocks in a solver that a user code can then combine and extend in an application-specific way. I will then give insight...

The provision of derivatives for a function defined by an evaluation procedure in a high level computer language like Fortran or C forms an important task for numerous applications comprising for example optimization, parameter estimation, and data assimilation. The technique of algorithmic differentiation (AD) offers an opportunity to provide derivative information of any order for the given...

The development of emerging extreme-scale architectures with higher performance potential provides developers of application codes, including multiphysics modeling, and the coupling of simulations and data analytics, unprecedented resources for larger simulations achieving more accurate solutions than ever before. Achieving high performance on these new heterogeneous architectures requires...

[preCICE ][1] is an open-source coupling software for partitioned multi-physics and multi-scale simulations. Thanks to the software's library approach (the simulations call the coupling) and its high-level API, only minimally-invasive changes are required to prepare an existing (legacy) simulation software for coupling. Moreover, ready-to-use adapters for many popular simulation software...

Today's ubiquitous data-driven workflows allow scientists to expand the limits of length and time scales in simulations. In my own field, namely first-principles atomistic simulations, the data itself is generated by systematic high-throughput workflows, which occupy a noteworthy chunk of the world's supercomputing resources. Questions related to the efficiency, robustness and accuracy of...