Integrating HPC-simulations with Data-Analysis for Structure Formation in Chemistry (A05)

• Subject Area: Mathematics ; Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2024
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 511713970

The project aims to improve ab initio molecular dynamics (AIMD) simulations and the analysis of their results for liquid systems in theoretical chemistry. The approach involves running multiple AIMD simulations simultaneously and using novel graph algorithms to exchange and analyze trajectory data. This will enable the study of more complex molecular systems and emergent structural properties. The goal is to make more efficient use of computer resources, improve application performance, and investigate complex chemical problems. The use of the Modular Supercomputing Architecture (MSA) will match the diverse workflow requirements and provide valuable insights for next-generation MSA-systems.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1639: NuMeriQS: Numerical Methods for Dynamics and Structure Formation in Quantum Systems
• Applicant Institution: Rheinische Friedrich-Wilhelms-Universität Bonn
• Project Heads: Professorin Dr. Barbara Kirchner; Professorin Dr. Petra Mutzel; Dr. Estela Suarez