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DOE OSTI · 1988159

Version 2.0.0 - M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations

Zhang, Boqin·Jing, Xin·Kumar, Shashikant·Suryanarayana, Phanish
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Abstract

M-SPARC is a Matlab code for performing ab initio Kohn–Sham Density Functional Theory simulations. Version 2.0.0 of the software further extends its capability to include relativistic effects, dispersion interactions, and advanced semilocal/nonlocal exchange–correlation functionals. These features significantly increase the fidelity of first principles calculations that can be performed using M-SPARC.

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97 MATHEMATICS AND COMPUTINGDispersion interactionsElectronic structureHybrid functionalsKohn–Sham Density Functional TheoryMeta-GGA functionalsRelativistic effects

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Zhang, Boqin, Jing, Xin, Kumar, Shashikant, Suryanarayana, Phanish. 2023-01-04. Version 2.0.0 - M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations. https://doi.org/10.1016/j.softx.2022.101295

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