M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations

Qimen Xu; Abhiraj Sharma; Phanish Suryanarayana

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arXiv · 1912.08903

M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations

Qimen Xu·Abhiraj Sharma·Phanish Suryanarayana

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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.

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BibTeX RIS

Qimen Xu, Abhiraj Sharma, Phanish Suryanarayana. 2019-12-18. M-SPARC: MATLAB-Simulation Package for Ab-initio Real-space Calculations. https://arxiv.org/abs/1912.08903

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