Description
Session Chair: Karan Shah
The experimental and computational investigation of equilibrium and non-equilibrium many-body plasmas with partially or fully degenerate electrons is an intellectually challenging and stimulating problem. Warm dense matter is of particular interest since it exists at the intersection of condensed matter and ideal plasmas physics where particle correlations and quantum degeneracy are all...
While Density Functional Theory (DFT) is the most common tool for the investigation of materials under extreme conditions, its scaling behavior with respect to both system size and temperature makes large scale simulations challenging. Yet, progress in this regard would enable accurate modeling of planetary interiors or radiation damage in fusion reactor walls. One possible route to alleviate...
This talk focuses on addressing the computational challenges in the development of a surrogate model for density functional theory. We detail three problems and solution that all have a common thread in reducing training time while building a scalable and robust model. We look at an approach that uses atom-centered density of states (ADOS) and graph neural networks to predict the ADOS as...
