Automatic Generation of Highly Optimized Computer Code for Complex Many-Body Algorithms on High-Performance Computing Platforms (A02)

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

This project aims to achieve large-scale implementations of many-body electronic structure theories using automatic code generation. This development aims at addressing a number of pressing issues in the development of quantum chemical ab initio methods including legacy code, code of uncertain correctness, code of overwhelming complexity, and hardware adaptability. The main goal is to arrive at highly optimised codes for large scale computing platforms while reducing development times by many orders of magnitude or enabling the possibility of the implementation of theories that are too complex for humans. The proposed code generation chain consists of three steps: an equation generator, a factorizer for optimal generation of intermediates, and the actual code generator producing host- and hardware-specific high-level code.

• 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 Head: Professor Dr. Frank Neese