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Semilocal kinetic energy functionals with parameters from neutral atoms
2019
Physical review B
We present a generalized gradient approximation kinetic energy functional family with a simple rational form and nonempirical parameter derived from the semiclassical energy expansion of neutral atoms. The family unifies the Pauli-enhancement-factor-based semilocal noninteracting kinetic energy functionals (known as Pauli functionals) that achieve good, balanced accuracy with respect to metallic and semiconductor systems. We show that these functionals' performance can be understood in terms of
doi:10.1103/physrevb.100.165111
fatcat:cwgoct5m3nemzjnmjof5cu2f5m