149 citations · 339 across the 7 of their papers we have counts for
4 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…
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…
Crystal Structure and Elastic Properties of Hypothesized MAX Phase-like Compound (Cr2Hf)2Al3C3
Yuxiang Mo, Sitaram Aryal, Paul Rulis +1
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-l…