Tests of nonlocal kinetic energy functionals

The accuracies of various nonlocal kinetic energy functionals are evaluated by considering the kinetic energies of rare gas atoms and the kinetic energy contributions to the interaction energy (ΔEk) for pairs of rare gas atoms. The most accurate kinetic energy functionals are those that combine the density gradient factors of accurate exchange energy functionals with the Thomas–Fermi (TF) kinetic energy functional; these functionals, including a new one proposed in this paper, give total atomic kinetic energies to within 1%, as well as accurate values of ΔEk. Other gradient‐corrected functionals give good results for total kinetic energies, but give poor results for ΔEk.

[1]  D. Lacks,et al.  Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients. , 1993, Physical review. A, Atomic, molecular, and optical physics.

[2]  Thakkar.  Comparison of kinetic-energy density functionals. , 1992, Physical review. A, Atomic, molecular, and optical physics.

[3]  Jackson,et al.  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.

[4]  Mel Levy,et al.  Approximate noninteracting kinetic energy functionals from a nonuniform scaling requirement , 1991 .

[5]  Parr,et al.  Conjoint gradient correction to the Hartree-Fock kinetic- and exchange-energy density functionals. , 1991, Physical review. A, Atomic, molecular, and optical physics.

[6]  A. Becke,et al.  Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.

[7]  S. K. Pogrebnya,et al.  A simple approximation to the kinetic energy functional , 1988 .

[8]  Wei,et al.  Chemical bond as a test of density-gradient expansions for kinetic and exchange energies. , 1988, Physical review. B, Condensed matter.

[9]  Parr,et al.  Gaussian and other approximations to the first-order density matrix of electronic systems, and the derivation of various local-density-functional theories. , 1987, Physical review. A, General physics.

[10]  Joel D. Kress,et al.  Rational function representation for accurate exchange energy functionals , 1987 .

[11]  R. Baltin.  The three‐dimensional kinetic energy density functional compatible with the exact differential equation for its associated tensor , 1987 .

[12]  Axel D. Becke,et al.  On the large‐gradient behavior of the density functional exchange energy , 1986 .

[13]  Axel D. Becke,et al.  Density Functional Calculations of Molecular Bond Energies , 1986 .

[14]  J. Perdew,et al.  Accurate density functional for the energy: Real-space cutoff of the gradient expansion for the exchange hole. , 1985, Physical review letters.

[15]  R. Dreizler,et al.  Density Functional Methods In Physics , 1985 .

[16]  Roy G. Gordon,et al.  Local asymptotic gradient corrections to the energy functional of an electron gas , 1985 .

[17]  Juvencio Robles,et al.  On the atomic kinetic energy functionals with full Weizsacker correction , 1982 .

[18]  D. R. Murphy.  Sixth-order term of the gradient expansion of the kinetic-energy density functional , 1981 .

[19]  E. Lieb.  Thomas-fermi and related theories of atoms and molecules , 1981 .

[20]  E⋖b́ieta Radzio-Andzelm.  Investigation of intermolecular interactions based on the atomic statistical model , 1981 .

[21]  P. Acharya,et al.  An atomic kinetic energy functional with full Weizsacker correction. , 1980, Proceedings of the National Academy of Sciences of the United States of America.

[22]  Marvin Waldman,et al.  Scaled electron gas approximation for intermolecular forces , 1979 .

[23]  C. Hodges.  Quantum Corrections to the Thomas–Fermi Approximation—The Kirzhnits Method , 1973 .

[24]  Joseph Callaway,et al.  Inhomogeneous Electron Gas , 1973 .

[25]  Yasuo Tomishima,et al.  On the Weizsäcker Correction to the Thomas-Fermi Theory of the Atom , 1965 .

[26]  C. Weizsäcker.  Zur Theorie der Kernmassen , 1935 .

[27]  R. Parr.  Density-functional theory of atoms and molecules , 1989 .

[28]  Kress,et al.  Kinetic-energy functionals via Padé approximations. , 1987, Physical review. A, General physics.

[29]  Wen-ping Wang,et al.  Comparative study of the gradient expansion of the atomic kinetic energy functional‐neutral atoms , 1980 .