149 citations · 339 across the 7 of their papers we have counts for
5 papers · 1 filter
Comparative study of semilocal density functionals on solids and surfaces
Yuxiang Mo, Guocai Tian, Jianmin Tao
Recently, Tao and Mo (TM) proposed an accurate all-purpose nonempirical meta-generalized gradient approximation (meta-GGA). The exchange part was derived from the density matrix ap…
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…
Assessment of a nonempirical semilocal density functional on solids and surfaces
Yuxiang Mo, Roberto Car, Viktor N. Staroverov +2
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion…
Accurate semilocal density functional for condensed matter physics and quantum chemistry
Jianmin Tao, Yuxiang Mo
Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or…
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…