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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…
Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions
Alejandro J. Garza, Ireneusz W. Bulik, Ana G. Sousa Alencar +3
Contrary to standard coupled cluster doubles (CCD) and Brueckner doubles (BD), singlet-paired analogues of CCD and BD (denoted here as CCD0 and BD0) do not break down when static c…
Strongly Constrained and Appropriately Normed Semilocal Density Functional
Jianwei Sun, Adrienn Ruzsinszky, John P. Perdew
The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density…