RESCU - Real space Electronic Structure CalcUlator - is a powerful MATLAB-based Kohn-Sham density functional theory (KS-DFT) solver. It can predict the electronic structure and derived properties of bulk materials, material surfaces and molecules. RESCU calculates the ground-state density using a basis of numerical atomic orbitals or real space grids, or both. Written with the objective of solving systems comprising thousands of atoms, RESCU is carefully parallelized and exploits libraries such as MPI, ScaLAPACK and CUBLAS. It includes many state-of-the-art analysis tools such as density of states (DOS), projected density of states (PDOS), local density of states (LDOS), frozen phonon and band structure tools.
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Pseudopotentials and orbital bases