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• W2996017536 abstract "We present M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn-Sham Density Functional Theory (DFT) simulations for isolated systems such as molecules as well as extended systems such as crystals, surfaces, and nanowires. M-SPARC provides a rapid prototyping platform for the development and testing of new algorithms and methods in real-space DFT, with the potential to significantly accelerate the rate of advancements in the field. It also provides a convenient avenue for the accurate first principles study of small to moderate sized systems." @default.
• W2996017536 created "2019-12-26" @default.
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• W2996017536 date "2019-12-18" @default.
• W2996017536 modified "2023-10-16" @default.
• W2996017536 title "M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations" @default.
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• W2996017536 doi "https://doi.org/10.48550/arxiv.1912.08903" @default.
• W2996017536 hasPublicationYear "2019" @default.
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