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Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow

Ryan S. Kingsbury, Ayush Gupta, Christopher J. Bartel, Shyam Dwaraknath, Matthew Horton, Kristin A. Persson

Physical Review Materials 6 (1), 013801 (2022)

Graphical abstract for Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow
Princeton University

PRINCETON UNIVERSITY

Department of Civil and Environmental Engineering | Andlinger Center for Energy and the Environment

Ryan Kingsbury (PI)