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README.md

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Matlab-Simulation Package for Ab-initio Real-space Calculations (M-SPARC) is a real-space code for performing electronic structure calculations based on Kohn-Sham Density Functional Theory (DFT). Its primary purpose is the rapid development and testing of new algorithms and methods within DFT. The main features of the current version of M-SPARC include
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* Applicable to isolated systems such as molecules as well as extended systems such as crystals, surfaces, and wires.
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* Local, semilocal (GGA/meta-GGA), and nonlocal (hybrid) exchange-correlation functionals.
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* Local (LDA), semilocal (GGA/meta-GGA), and nonlocal (hybrid) exchange-correlation functionals.
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* Standard ONCV pseudopotentials, including nonlinear core corrections (NLCC).
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* Calculation of ground state energy, atomic forces, and stress tensor.
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* Structural relaxation and ab initio molecular dynamics (NVE).

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