2024-12-12 –, Mission 2
The era of exascale computing presents both exciting opportunities and unique challenges for quantum mechanical simulations. While the transition from petaflops to exascale computing has been marked by a steady increase in computational power, the shift towards heterogeneous architectures, particularly the dominant role of graphical processing units (GPUs), demands a fundamental shift in software development strategies. In this talk, I present a review of the changing landscape of hardware and software for exascale computing, highlighting the limitations of traditional algorithms and software implementations in light of the increasing use of heterogeneous architectures in high-end systems. I will also discuss the challenges of adapting quantum chemistry software to these new architectures, including the fragmentation of the software stack, the need for more efficient algorithms (including reduced precision versions) tailored for GPUs, and the importance of developing standardized libraries and programming models.
Dr. Ravindra Shinde is a research scientist at the University of Twente, the Netherlands. He is also the editor-in-chief and founder of The Science Dev. His research interests include computational physics, computational materials, quantum chemistry, and exascale computing.