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

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.

Keywords

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