A recent study of Mejia-Rodriguez and Trickey [Phys. Rev. A 96, 052512 (2017)] showed that the deorbitalization procedure (replacing the exact Kohn-Sham kinetic-energy density by an approximate orbital-free expression) applied to exchange-correlation functionals of the meta-generalized gradient approximation (MGGA) can lead to important changes in the results for molecular properties. For the present work, the deorbitalization of MGGA functionals is further investigated by considering various properties of solids. It is shown that depending on the MGGA, common orbital-free approximations to the kinetic-energy density can be sufficiently accurate for the lattice constant, bulk modulus, and cohesive energy. For the bandgap, calculated with the modified Becke-Johnson MGGA potential, the deorbitalization has a larger impact on the results.

中文翻译：

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交换相关MGGA泛函中动能密度的无轨近似：固体测试

Mejia-Rodriguez和Trickey的最新研究[Phys。A版96，052512（2017）]指出，应用到亚广义梯度近似（MGGA）的交换相关函数的去轨道化程序（用精确的无轨道表达代替确切的Kohn-Sham动能密度）可以导致重要的改变分子性质的结果。对于当前的工作，通过考虑固体的各种性质，进一步研究了MGGA官能团的去轨道化。结果表明，取决于MGGA，对于晶格常数，体积模量和内聚能，对动能密度的常见无轨道近似值可以足够精确。对于带隙，用改良的Becke-Johnson MGGA势计算，去轨道化对结果的影响更大。