John Perdew1
Temple University1
Kohn-Sham density functional theory is the workhorse of materials computation. Whether human-designed or machine-learned, approximate density functionals for the exchange-correlation energy become more predictive [1] as they are constrained to satisfy more of the mathematical properties of the exact functional. Meta-generalized gradient approximations (meta-GGAs) that satisfy 17 (SCAN [2]) or 16 (r<sup>2</sup>SCAN [3], with reduced grid sensitivity) exact constraints can be remarkably accurate for molecules and non-metallic materials, including some that are strongly-correlated [4]. Further improvements for those systems are possible, including self-interaction corrections [5] re-designed to work accurately and efficiently with SCAN-like functionals. Metallic <i>sp</i> and <i>sd</i> solids and liquids, however, have perfect screening of long-range exchange and can be better treated by more local approximations that employ only the local electron density and its low-order derivatives [6].<br/>*Supported by NSF DMR-1939528 and DOE DE-SC0018331 grants.<br/>[1] A.D. Kaplan. M. Levy, and J.P. Perdew, Predictive Power of the Exact Constraints and Appropriate Norms in Density Functional Theory, submitted.<br/>[2] J. Sun, A. Ruzsinszky, and J.P. Perdew, Strongly Constrained and Appropriately Normed Semi-local Density Functional, <u>Physical Review Letters</u> <b>115</b>, 036402 (2015).<br/>[3] J.W. Furness, A.D. Kaplan, J. Ning, J.P. Perdew, and J. Sun, Accurate and Numerically Efficient r2SCAN Meta- Generalized Gradient Approximation, <u>Journal of Physical Chemistry Letters</u> <b>11</b>, 8208 (2020).<br/>[4] . Y. Zhang, C. Lane, J.W. Furness, B. Barbiellini, J.P. Perdew, R.S. Markiewicz, A. Bansil, and J. Sun, Competing Stripe and Magnetic Phases in the Cuprates from First-Principles, <u>Proceedings of the National </u> <u>Academy of Sciences USA</u> <b>117</b>, 68 (2020).<br/>[5] M.R. Pederson, A. Ruzsinszky, and J.P. Perdew, Self-Interaction Correction with Unitary Invariance in Density Functional Theory, <u>Journal of Chemical Physics</u> 140, 121103 (2014) (Communication).<br/>[6] A.D. Kaplan and J.P. Perdew, Laplacian-level meta-generalized gradient approximation for solid and liquid metals, submitted.