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

Boqin Zhang,Xin Jing,Shashikant Kumar,Phanish Suryanarayana

SoftwareX（2023）

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摘要

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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关键词

Kohn–Sham Density Functional Theory,Electronic structure,Relativistic effects,Dispersion interactions,Meta-GGA functionals,Hybrid functionals

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