Kohn-Sham density functional theory has been widely used in chemistry, physics, and material science, due to the good balance between computational cost and accuracy. In this theory, only the exchange-correlation compoment has to be approximated as a functional of the electron density. Recently, we have proposed a new semilocal density functional [1] based on the density matrix expansion. In this talk, I will discuss the ideas behind the construction of this functional and its performmance on a variety of electronic properties of molecules and solids ranging from the ground-state to excited-state properties.

New semilocal density functional and its performance

255th National Meeting (2018)

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