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

• DOI: 10.1016/j.softx.2022.101295
• Publication Date: 2023-01-05T04:41:48Z
• Authors: Boqin Zhang; Xin Jing; Shashikant Kumar; Phanish Suryanara...
• Keywords: 0301 basic medicine; Electronic structure; Condensed Matter - Materials Science; Relativistic effects; Materials Science (cond-mat.mtrl-sci); FOS: Physical sciences; 01 natural sciences; QA76.75-76.765; 03 medical and health sciences; Dispersion interactions; 0103 physical sciences; Kohn–Sham Density Functional Theory; Computer software; Hybrid functionals; Meta-GGA functionals

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.<br/>8 pages, 1 figure<br/>