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Copy file name to clipboardExpand all lines: doc/Manual.tex
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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 M-SPARC include
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\begin{itemize}
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\item Applicable to isolated systems such as molecules as well as extended systems such as crystals, surfaces, and wires.
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\item Local, semilocal (GGA/meta-GGA), and nonlocal (hybrid) exchange-correlation functionals.
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\item Local (LDA), semilocal (GGA/meta-GGA), and nonlocal (hybrid) exchange-correlation functionals.
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\item Standard ONCV pseudopotentials, including nonlinear core corrections (NLCC).
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\item Calculation of ground state energy, atomic forces, and stress tensor.
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\item Structural relaxation and ab initio molecular dynamics (NVE).
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