Solvers for $\mathcal{O}(N)$ Electronic Structure in the Strong Scaling Limit

Nicolas Bock, Matt Challacombe, Laxmikant V. Kalé

We present a hybrid OpenMP/Charm++ framework for solving the $\mathcal{O}(N)$ Self-Consistent-Field eigenvalue problem with parallelism in the strong scaling regime, $P\gg N$, wh…