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DFT-FE: Real-space DFT calculations using Finite Elements
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ferroteam/dftfe
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What is dft-fe? --------------- dft-fe is a C++ code for material modeling from first principles using Kohn-Sham density functional theory. It is based on adaptive finite-element based methodologies and handles all-electron and pseudopotential calculations in the same framework while accomodating arbitrary boundary conditions. dft-fe code builds on top of the deal.II library for everything that has to do with finite elements, geometries, meshes, etc., and, through deal.II on p4est for parallel adaptive mesh handling. ********************************************* Getting started: ********************************************* dft-fe requires deal.II compiled with p4est, petsc, slepc, alglib, spglib and libxc to be pre-installed. Refer to install.txt for more details about installing and demo.txt for executing the code.
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DFT-FE: Real-space DFT calculations using Finite Elements
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