A Matlab Prototyping Platform for Real-Space Density Functional Theory

By Xu, Qimen

Georgia Institute of Technology

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Advisors: Phanish Suryanarayana, Edmond Chow, Andrew Medford

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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Researchers should cite this work as follows:

  • Xu, Qimen (2021), "A Matlab Prototyping Platform for Real-Space Density Functional Theory," https://matin.gatech.edu/resources/4129.

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