Journal
PHYSICAL REVIEW B
Volume 92, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.92.117101
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Funding
- US Department of Energy [DE-SC0002139]
- U.S. Department of Energy (DOE) [DE-SC0002139] Funding Source: U.S. Department of Energy (DOE)
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We suggest a more nuanced view of the merit and utility of generalized gradient approximations (GGAs) for the noninteracting kinetic energy (KE) than the critique of Xia and Carter (XC) [Phys. Rev. B 91, 045124 (2015)]. Specifically, the multiple valuedness of the Pauli term enhancement factor (denoted G[n] by XC) with respect to the inhomogeneity variable s can be excluded by enforcement of a bound on the Kohn-Sham KE to achieve universality of the functional along with enforcement of proper large-s behavior. This is physically sensible in that the excluded G values occur for s values that correspond to low densities. The behavior is exacerbated by peculiarities of pseudodensities. The VT84F KE GGA, constructed with these constraints, does not have the numerical instability in our older PBE2 functional analyzed by XC.
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