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SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials
Jianwei Sun, Richard C. Remsing, Yubo Zhang +9
Kohn-Sham density functional theory (DFT) is a widely-used electronic structure theory for materials as well as molecules. DFT is needed especially for large systems, ab initio mol…
SCAN+rVV10: A promising van der Waals density functional
Haowei Peng, Zeng-Hui Yang, Jianwei Sun +1
The newly developed "strongly constrained and appropriately normed" (SCAN) meta-generalized-gradient approximation (meta-GGA) can generally improve over the non-empirical Perdew-Bu…
A simple screened exact-exchange approach for excitonic properties in solids
Zeng-hui Yang, Francesco Sottile, Carsten A. Ullrich
We present a screened exact-exchange (SXX) method for the efficient and accurate calculation of the optical properties of solids, where the screening is achieved through the zero-w…