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

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arxiv 2212.05870 v2 pith:T2X2ORN6 submitted 2022-12-12 cond-mat.mtrl-sci

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

Boqin Zhang , Xin Jing , Shashikant Kumar , Phanish Suryanarayana This is my paper
classification cond-mat.mtrl-sci
keywords m-sparccalculationsversionab-initioadvancedcapabilitycodedensity
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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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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