M-SPARC
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M-SPARC (Matlab-Simulation Package for Ab-initio Real-space Calculations) is a real-space code for performing electronic structure calculations based on Kohn-Sham Density Functional Theory (DFT). It provides a rapid prototyping platform for the development and testing of new algorithms and methods in real-space DFT. Additionally, it provides a convenient avenue for the accurate first principles study of small to moderate sized systems.
Software Application
Documentation
Publications
Xu, Q., Sharma, A. and Suryanarayana, P., 2020. M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations. SoftwareX, 11, p.100423.
CCS Contributor(s)
Software Contributions Supported by CCS award
The efficiency, features, and scope of application were significantly increased from an initial prototype version.
Summary
M-SPARC is a real-space code for performing electronic structure calculations based on Kohn-Sham Density Functional Theory (DFT).