Version 2.0.0 - M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
Boqin Zhang, Xin Jing, Shashikant Kumar, Phanish Suryanarayana
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.
Topics & Concepts
MATLABAb initioComputer scienceDensity functional theoryComputational scienceDispersion (optics)SoftwareSoftware packageSpace (punctuation)Code (set theory)High fidelityAb initio quantum chemistry methodsComputational physicsPhysicsStatistical physicsQuantum mechanicsProgramming languageOperating systemSet (abstract data type)MoleculeAcousticsAdvanced Condensed Matter PhysicsAdvanced Chemical Physics StudiesCatalysis and Oxidation Reactions