Impact Area: Computational Materials Science
My name is Danny Perez from the Theoretical Division at Los Alamos National Laboratory. Since my days as an undergraduate, I have been passionate about developing novel computational approaches to study materials. Originally, I was driven by the idea of finding computationally inexpensive ways to answer the questions I had in mind, so that the calculations could be done quickly even on modest computers. Since then, I gradually realized that I have more fun thinking of problems that can only be solved on the largest computers on earth. Nowadays, my sight is set on the upcoming exascale computers Aurora and Frontier. As part of the EXAALT project, which is supported by the Exascale Computing Project, we are developing a new set of tools that will enable the simulation of materials down to the nanoscale, where we follow the evolution of every single atom. In EXAALT, we develop new methods to allow for such simulations to proceed at unprecedented sizes, times, and accuracies. Pushing along these three directions simultaneously is actually very challenging, as they each require different computational approaches. Our goal is to find a way to integrate these methods so that we can leverage exascale computers to extend the space of possible simulations beyond what was previously possible.
The advent of exascale computing will have very a significant impact on computational materials science, as it will allow us to better understand how materials evolve and how they react to their environment. For example, we are especially interested in materials for energy applications, including nuclear fusion and fission. In these applications, the materials experience extremely harsh conditions, which really modifies their structure down at the finest scale. This in turn changes their macroscopic properties and their performance. Our aim with EXAALT is to use exascale computers to simulate the effect of these extreme conditions so that we can design new high-performance materials that can perform well, even at the middle of a reactor.
The EXAALT team is really excited at the prospect of getting our hands on exascale computers. These will revolutionize the way we think about computational materials science by allowing for simulations that felt completely out of reach only a few years ago. This is a very unique opportunity that we very much look forward to.