DFT-FE -- A massively parallel adaptive finite-element code for large-scale density functional theory calculations

Phani Motamarri, Sambit Das, Shiva Rudraraju +3

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham den…