-DFT-FE is based on an adaptive finite-element discretization that handles pseudopotential and all-electron calculations in the same framework, and incorporates scalable and efficient solvers for the solution of the Kohn-Sham equations. Importantly, DFT-FE can handle periodic, semi-periodic and non-periodic boundary conditions and general geometries. DFT-FE can be run on massively parallel many-core CPU and hybrid CPU-GPU architectures (tested up to ~200,000 cores on many-core CPUs and ~24,000 GPUs on hybrid CPU-GPU architectures). DFT-FE is capable of fast and accurate large-scale pseudopotential DFT calculations, reaching 50,000-100,000 electrons.
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