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README.md

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DFT-FE is a C++ code for materials modeling from first principles using Kohn-Sham density functional theory. The origins of DFT-FE were in the [Computational Materials Physics Group](http://www-personal.umich.edu/~vikramg) at the University of Michigan, Ann Arbor, with Vikram Gavini, Professor of Mechanical Engineering and Materials Science & Engineering, as the principal investigator broadly overseeing the effort. The current development efforts span across the [Computational Materials Physics Group](http://www-personal.umich.edu/~vikramg) (Prof. Vikram Gavini, Dr. Sambit Das) at the University of Michigan and the [MATRIX lab](http://cds.iisc.ac.in/faculty/phanim/) (Prof. Phani Motamarri) at the Indian Institute of Science.
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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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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 ~40,000 GPUs on hybrid CPU-GPU architectures). DFT-FE is capable of fast and accurate large-scale pseudopotential DFT calculations, reaching 600,000 electrons.
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Installation instructions
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