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

SOFTWARE IMPACTS（2024）

Cited 3|Views19

Key words

Kohn-Sham density functional theory,Electronic structure,Relativistic effects,Dispersion interactions,Meta-GGA exchange-correlation,Hybrid exchange-correlation

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