A Matlab Prototyping Platform for Real-space Density Functional Theory

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XU-THESIS-2021.pdf (21.49 MB)
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Xu, Qimen
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http://hdl.handle.net/1853/64660
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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2020-12-07
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