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

SoftwareX

Qimen Xu¹  Abhiraj Sharma¹  Phanish Suryanarayana² 

[1] College of Engineering, Georgia Institute of Technology, Atlanta, GA 30332, USA;Corresponding author.;

关键词: Kohn–Sham;    Density Functional Theory;    Electronic structure;    Real-space;    Matlab;   

DOI  :  

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown