SPARC v2.0.0: Spin-orbit coupling, dispersion interactions, and advanced exchange-correlation functionals

Boqin Zhang, Xin Jing, Qimen Xu, Shashikant Kumar, Abhiraj Sharma, Lucas Erlandson, Sushree Jagriti Sahoo, Edmond Chow, Andrew J. Medford, John E. Pask, Phanish Suryanarayana

Abstract: Highlights•Accurate, efficient, and scalable real-space electronic structure code.•Accommodates both Dirichlet and Bloch-periodic boundary conditions.•Can perform both static and dynamic simulations.•Order of magnitude speedup over state-of-the-art planewave codes.•Advanced features and increased efficiency in version 2.0.0 of the code.