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

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.(c) 2022 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Automated summary

M-SPARC is a MATLAB code that enables ab initio Kohn-Sham Density Functional Theory simulations. Version 2.0.0 of the software adds relativistic effects, dispersion interactions, and advanced exchange-correlation functionals, enhancing the accuracy of first principles calculations performed using M-SPARC.