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Origin of the size-dependence of the equilibrium van der Waals binding between nanostructures
Jianmin Tao, John P. Perdew, Hong Tang +1
Nanostructures can be bound together at equilibrium by the van der Waals (vdW) effect, a small but ubiquitous many-body attraction that presents challenges to density functional th…
Performance of a nonempirical exchange functional from the density matrix expansion: comparative study with different correlation
Yuxiang Mo, Guocai Tian, Jianmin Tao
Recently, Tao and Mo proposed an accurate meta-generalized gradient approximation for the exchange-correlation energy. The exchange part is derived from the density matrix expansio…
Performance of a Nonempirical Density Functional on Molecules and Hydrogen-Bonded Complexes
Yuxiang Mo, Guocai Tian, Roberto Car +3
Recently, Tao and Mo (TM) derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional…
Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction
John P. Perdew, Viktor N. Staroverov, Jianmin Tao +1
We construct a nonlocal density functional approximation with full exact exchange, while preserving the constraint-satisfaction approach and justified error cancellations of simple…