Assessment of a long-range corrected hybrid functional.
作者： Oleg A. Vydrov , Gustavo E. Scuseria
DOI: 10.1063/1.2409292
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摘要: … The authors show that this long-range correction works particularly well in combination with the short-range variant of the Perdew-Burke-Ernzerhof (PBE) exchange functional. This long-…
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A. Savin, On degeneracy, near-degeneracy and density functional theory Theoretical and Computational Chemistry. ,vol. 4, pp. 327- 357 ,(1996) , 10.1016/S1380-7323(96)80091-4
J. M. Seminario, Recent developments and applications of modern density functional theory Elsevier Science BV. ,(1996)
Muneaki Kamiya, Hideo Sekino, Takao Tsuneda, Kimihiko Hirao, Nonlinear optical property calculations by the long-range-corrected coupled-perturbed Kohn-Sham method. Journal of Chemical Physics. ,vol. 122, pp. 234111- 234111 ,(2005) , 10.1063/1.1935514
Larry A. Curtiss, Krishnan Raghavachari, Paul C. Redfern, John A. Pople, Assessment of Gaussian-3 and density functional theories for a larger experimental test set Journal of Chemical Physics. ,vol. 112, pp. 7374- 7383 ,(2000) , 10.1063/1.481336
János G. Ángyán, Iann C. Gerber, Andreas Savin, Julien Toulouse, van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections Physical Review A. ,vol. 72, pp. 012510- ,(2005) , 10.1103/PHYSREVA.72.012510
E. V. R. de Castro, F. E. Jorge, Accurate universal Gaussian basis set for all atoms of the Periodic Table Journal of Chemical Physics. ,vol. 108, pp. 5225- 5229 ,(1998) , 10.1063/1.475959
Fabio Della Sala, Andreas Görling, Asymptotic behavior of the Kohn-Sham exchange potential. Physical Review Letters. ,vol. 89, pp. 033003- ,(2002) , 10.1103/PHYSREVLETT.89.033003
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
C.-O. Almbladh, U. von Barth, Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues Physical Review B. ,vol. 31, pp. 3231- 3244 ,(1985) , 10.1103/PHYSREVB.31.3231
Erich Goll, Hans-Joachim Werner, Hermann Stoll, A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers Physical Chemistry Chemical Physics. ,vol. 7, pp. 3917- 3923 ,(2005) , 10.1039/B509242F