SQDFT: Spectral Quadrature method for large-scale parallel $\mathcal{O}(N)$ Kohn-Sham calculations at high temperature

Phanish Suryanarayana, Phanisri P. Pratapa, Abhiraj Sharma +1

We present SQDFT: a large-scale parallel implementation of the Spectral Quadrature (SQ) method for $\mathcal{O}(N)$ Kohn-Sham Density Functional Theory (DFT) calculations at high t…