Density Functionals for Non-relativistic Coulomb Systems in by Perdew J.P., Kurth S.

By Perdew J.P., Kurth S.

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Ernzerhof, in Electronic Density Functional Theory: Recent Progress and New Directions, edited by J. F. Dobson, G. Vignale, and M. Das (Plenum Press, New York, 1997). 69. -K. Ma and K. A. Brueckner, Phys. Rev. 165, 18 (1968). 70. A. Zupan, K. Burke, M. Ernzerhof, and J. P. Perdew, J. Chem. Phys. 106, 10184 (1997). 71. A. Zupan, J. P. Perdew, K. Burke, and M. Caus´ a, Int. J. Quantum Chem. 61, 287 (1997). 72. D. A. Kirzhnits, JETP 5, 64 (1957). 73. L. J. Sham, in Computational Methods in Band Theory, edited by P.

2 show that GGA nonlocality is important in this range, so GGA is almost-always better than LSD for atoms and molecules. , exchange and correlation together turn on stronger with increasing inhomogeneity. 217) that gradient corrections will favor greater density inhomogeneity and higher density [70]. Defining average density parameters rs , ζ , and s as in [70], we find that gradient corrections favor changes d s > 0 and d rs < 0. Gradient corrections tend to drive a process forward when [70] d rs ds ≥ .

Van Voorhis and G. E. Scuseria, J. Chem. Phys. 109, 400 (1998). M. Filatov and W. Thiel, Phys. Rev. A 57, 189 (1998). J. B. Krieger, J. Chen, G. J. Iafrate, and A. Savin, in Electron Correlations and Materials Properties, edited by A. Gonis and N. Kioussis (Plenum, New York, 1999). J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999); ibid. 82, 5179 (1999)(E). S. Kurth, J. P. Perdew, and P. Blaha, Int. J. Quantum Chem. 75, 889 (1999). M. Seidl, J. P. Perdew, and S. Kurth, Phys.

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