r2SCAN
The r2SCAN (regularized-restored SCAN) functional modifies the regularizations introduced in rSCAN to enforce adherence to the exact constraints obeyed by SCAN.
References
- METAGGA - Vaspwiki
- Furness, J. W., Kaplan, A. D., Ning, J., Perdew, J. P., & Sun, J. (2020). Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation. The Journal of Physical Chemistry Letters, 11(19), 8208–8215. https://doi.org/10.1021/acs.jpclett.0c02405
- Ning, J., Furness, J. W., & Sun, J. (2022). Reliable Lattice Dynamics from an Efficient Density Functional Approximation. Chemistry of Materials, 34(6), 2562–2568. https://doi.org/10.1021/acs.chemmater.1c03222