Nonempirical hyper-generalized-gradient functionals constructed from the Lieb-Oxford bound

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 79, Issue 6, 2009, Pages

  Odashima, Mariana M ^a   Capelle, K ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION FUNCTIONAL; CORRELATION FUNCTIONALS; EXACT EXCHANGE; FUNCTIONAL CONSTRUCTIONS; FUNCTIONALS; GENERALIZED GRADIENT APPROXIMATIONS; HYBRID FUNCTIONALS; INTERACTING SYSTEM; MOLECULAR ATOMIZATION ENERGIES; MOLECULAR CORRELATIONS; NUMERICAL TESTS;

DENSITY FUNCTIONAL THEORY;

EID: 67649882025     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.79.062515     Document Type: Article

References (40)

1. W. Kohn, Rev. Mod. Phys. 71, 1253 (1999). 10.1103/RevModPhys.71.1253
2. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Berlin, 1990).
3. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
4. J. P. Perdew, A. Ruzsinszky, J. Tao, V. N. Staroverov, G. E. Scuseria, and G. I. Csonka, J. Chem. Phys. 123, 062201 (2005). 10.1063/1.1904565
5. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992). 10.1103/PhysRevB.45.13244
6. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
7. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B 46, 6671 (1992). 10.1103/PhysRevB.46. 6671
8. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
9. A. D. Becke, J. Chem. Phys. 98, 5648 (1993) 10.1063/1.464913
10. A. D. Becke, J. Chem. Phys. 104, 1040 (1996). 10.1063/1.470829
11. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996). 10.1063/1.472933
12. C. Adamo and V. Barone, J. Chem. Phys. 110, 6158 (1999). 10.1063/1.478522
13. J. P. Perdew, S. Kurth, A. Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544 (1999). 10.1103/PhysRevLett.82.2544
14. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003). 10.1103/PhysRevLett.91.146401
15. J. P. Perdew, V. N. Staroverov, J. Tao, and G. E. Scuseria, Phys. Rev. A 78, 052513 (2008). 10.1103/PhysRevA.78.052513
16. P. Mori-Sánchez, A. J. Cohen, and W. Yang, J. Chem. Phys. 124, 091102 (2006). 10.1063/1.2179072
17. A. D. Becke, J. Chem. Phys. 122, 064101 (2005). 10.1063/1.1844493
18. E. H. Lieb and S. Oxford, Int. J. Quantum Chem. 19, 427 (1981). 10.1002/qua.560190306
19. G. K.-L. Chan and N. C. Handy, Phys. Rev. A 59, 3075 (1999). 10.1103/PhysRevA.59.3075
20. M. M. Odashima and K. Capelle, J. Chem. Phys. 127, 054106 (2007) 10.1063/1.2759202
21. M. M. Odashima and K. Capelle, Int. J. Quantum Chem. 108, 2428 (2008). 10.1002/qua.21677
22. E. Räsänen, S. Pittalis, K. Capelle, and C. R. Proetto, Phys. Rev. Lett. 102, 206406 (2009). 10.1103/PhysRevLett.102.206406
23. Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998) 10.1103/PhysRevLett.80.890
24. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 80, 891 (1998). 10.1103/PhysRevLett.80.891
25. B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999). 10.1103/PhysRevB.59.7413
26. J. Jaramillo, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 1068 (2003). 10.1063/1.1528936
27. Instead of PW91, we could use the very recently proposed PBE (Gx, Gc) or TPSS-metaGGA, which also recover the gradient expansion both for exchange and correlation. Results with these alternative functionals will be presented separately.
28. L. S. Pedroza, A. J. R. da Silva, and K. Capelle, Phys. Rev. B 79, 201106 (R) (2009). 10.1103/PhysRevB.79.201106
29. S. Kümmel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008). 10.1103/RevModPhys.80.3
30. M. Levy and J. P. Perdew, Phys. Rev. A 32, 2010 (1985). 10.1103/PhysRevA.32.2010
31. M. Cafiero and C. Gonzalez, Phys. Rev. A 71, 042505 (2005) 10.1103/PhysRevA.71.042505
32. M. P. Lima, L. S. Pedroza, A. J. R. da Silva, A. Fazzio, D. Vieira, H. J. P. Freire, and K. Capelle, J. Chem. Phys. 126, 144107 (2007). 10.1063/1.2715567
33. Gaussian 03, Revision E.01, M. J. Frisch, Gaussian, Inc., Wallingford CT, 2004.
34. S. Manten and A. Lüchow, J. Chem. Phys. 115, 5362 (2001). 10.1063/1.1394757
35. E. R. Davidson, S. A. Hagstrom, S. J. Chakravorty, V. M. Umar, and C. F. Fischer, Phys. Rev. A 44, 7071 (1991) 10.1103/PhysRevA.44.7071
36. S. J. Chakravorty and E. R. Davidson, J. Phys. Chem. 100, 6167 (1996). We neglect the small difference in the definition of CI and DFT correlation energies. 10.1021/jp952803s
37. Diffusion Monte Carlo correlation energies (a) first-row hydrides from A. Lüchow and J. B. Anderson, J. Chem. Phys. 105, 7573 (1996) 10.1063/1.472584
38. (b) first-row dimers from C. Filippi and C. J. Umrigar, J. Chem. Phys. 105, 213 (1996) 10.1063/1.471865
39. (c) for H2, CH2, CH4, NH3, H2 O, CO, HCN, HNC, C2 H2, C2 H4, H2 CO, HNO, N2 H2, HOF, H2 O2, CO2, and O3 from
40. Other benchmark correlation energies for LiF, NO, P2, and Cl2 are from D. P. O'Neill and P. M. W. Gill, Mol. Phys. 103, 763 (2005). 10.1080/ 00268970512331339323