M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations
Qimen Xu, Abhiraj Sharma, Phanish Suryanarayana
Abstract
We present M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations. It can perform pseudopotential spin-polarized and unpolarized Kohn-Sham Density Functional Theory (DFT) simulations for isolated systems such as molecules as well as extended systems such as crystals, surfaces, and nanowires. M-SPARC provides a rapid prototyping platform for the development and testing of new algorithms and methods in real-space DFT, with the potential to significantly accelerate the rate of advancements in the field. It also provides a convenient avenue for the accurate first principles study of small to moderate sized systems.
Topics & Concepts
PseudopotentialMATLABAb initioComputational scienceSpace (punctuation)Density functional theoryComputer scienceAb initio quantum chemistry methodsField (mathematics)Computational physicsPhysicsComputational chemistryMoleculeAtomic physicsChemistryMathematicsQuantum mechanicsOperating systemPure mathematicsAdvanced Condensed Matter PhysicsAdvanced Chemical Physics StudiesPhysics of Superconductivity and Magnetism