Semilocal Density Functional with High Accuracy for Molecules and Solids

Kohn-Sham density functional theory is the most popular electronic structure theory, due to the excellent balance between computational cost and improvable accuracy. Recently, we have proposed a nonempirical semilocal density functional [1] based on the exchange-correlation hole. The exchange part was essentially derived from the density matrix expansion, while the correlation part is obtained from a modification of the TPSS correlation in the low-density limit. In this talk, I will present our extensive assessment of the performance of this functional on molecules and solids. [1] J. Tao and Y. Mo, PRL 117, 073001 (2016).