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

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.

Keywords

• Kohn–Sham
• Density Functional Theory
• Electronic structure
• Real-space
• Matlab