Version 2.0.0 -- M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
Boqin Zhang, Xin Jing, Shashikant Kumar, Phanish Suryanarayana
TL;DR
M-SPARC 2.0.0 is a Matlab-based simulation package for ab initio density functional theory calculations, now enhanced with relativistic effects, dispersion interactions, and advanced exchange-correlation functionals to improve accuracy.
Contribution
The paper introduces Version 2.0.0 of M-SPARC, adding new features that enhance the fidelity of first principles calculations in DFT simulations.
Findings
Inclusion of relativistic effects improves accuracy for heavy elements.
Dispersion interactions enable better modeling of van der Waals forces.
Advanced functionals increase the reliability of results.
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.
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Taxonomy
TopicsInorganic Fluorides and Related Compounds · Advanced Chemical Physics Studies · Advanced Condensed Matter Physics