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arXiv · 2212.05870

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

Boqin Zhang·Xin Jing·Shashikant Kumar·Phanish Suryanarayana
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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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Boqin Zhang, Xin Jing, Shashikant Kumar, Phanish Suryanarayana. 2022-12-12. Version 2.0.0 -- M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations. https://arxiv.org/abs/2212.05870

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