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.

12 pages, 2 figures

References in corpus (3)

• Parallel Self-Consistent-Field Calculations via Chebyshev-Filtered Subspace Acceleration
• Augmented Lagrangian formulation of Orbital-Free Density Functional Theory
• On preconditioning the self-consistent field iteration in real-space Density Functional Theory