A new meta-GGA exchange functional based on an improved constraint-based GGA

Chemical Physics Letters

Volumn 543, Issue , 2012, Pages 179-183

  M Del Campo, Jorge ^a   Gázquez, José L ^b   Trickey, S B ^c   Vela, Alberto ^d  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

^b DEPARTAMENTO DE QUÍMICA   (Mexico)

^c University of Florida   (United States)

^d Cinvestav   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

CONSTRAINT-BASED; CORRELATION FUNCTIONALS; EXCHANGE FUNCTIONAL; GRADIENT EXPANSION APPROXIMATION; HEATS OF FORMATION; PARAMETERIZED; REACTION BARRIER HEIGHTS; SECOND ORDERS; TEST SETS; VALIDATION STUDY;

PHYSICAL CHEMISTRY;

CHEMISTRY;

EID: 84864463209     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.06.025     Document Type: Article

References (43)

1. W. Kohn, and L.J. Sham Phys. Rev. 140 1965 A1133
2. R.G. Parr, and W.T. Yang Density Functional Theory of Atoms and Molecules 1989 Oxford University Press New York
3. R.M. Dreizler, and E.K.U. Gross Density Functional Theory 1990 Springer Berlin
4. J.P. Perdew, and S. Kurth C. Fiolhais, F. Nogueira, M.A.L. Marques, A Primer in Density Functional Theory 2003 Springer Berlin 1
5. J.P. Perdew, A. Ruzsinszky, J.M. Tao, V.N. Staroverov, G.E. Scuseria, and G.I. Csonka J. Chem. Phys. 123 2005 062201
6. G.E. Scuseria, and V.N. Staroverov C. Dykstra, G. Frenking, K.S. Kim, G.E. Scuseria, Theory and Applications of Computational Chemistry: The First Forty Years 2005 Elsevier Amsterdam 669
7. J.P. Perdew, and K. Schmidt V.E. Van Doren, C. Van Alsenoy, P. Geerlings, Density Functional Theory and its Application to Materials 2001 AIP Melville, New York 1
8. J.P. Perdew, S. Kurth, A. Zupan, and P. Blaha Phys. Rev. Lett. 82 1999 5179
9. J.M. Tao, J.P. Perdew, V.N. Staroverov, and G.E. Scuseria Phys. Rev. Lett. 91 2003 146401
10. J.P. Perdew, J.M. Tao, V.N. Staroverov, and G.E. Scuseria J. Chem. Phys. 120 2004 6898
11. J.P. Perdew, A. Ruzsinszky, J. Tao, G.I. Csonka, and G.E. Scuseria Phys. Rev. A 76 2007 042506
12. Y. Zhang, A. Vela, and D.R. Salahub Theor. Chem. Acc. 118 2007 693
13. J.P. Perdew, A. Ruzsinszky, G.I. Csonka, L.A. Constantin, and J.W. Sun Phys. Rev. Lett. 103 2009 026403 Erratum 106, 179902 (2011)
14. A. Vela, V. Medel, and S.B. Trickey J. Chem. Phys. 130 2009 244103
15. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 erratum 78, 1396 (1997)
16. A. Vela, J.C. Pacheco-Kato, J.L. Gázquez, J.M. del Campo, and S.B. Trickey J. Chem. Phys. 136 2012 144115
17. E.H. Lieb, and S. Oxford Int. J. Quantum Chem. 19 1981 427
18. M. Levy, and J.P. Perdew Phys. Rev. B 48 1993 11638 erratum 55, 13321 (1997)
19. S.K. Ma, and K.A. Brueckner Phys. Rev. 165 1968 18
20. J.P. Perdew Phys. Rev. Lett. 100 2008 136406
21. P.R. Antoniewicz, and L. Kleinman Phys. Rev. B 31 1985 6779
22. F. Weigend, and R. Ahlrichs Phys. Chem. Chem. Phys. 7 2005 3297
23. M. Valiev Comput. Phys. Commun. 181 2010 1477
24. A.D. Becke Phys. Rev. A 38 1988 3098
25. Y. Zhao, and D.G. Truhlar J. Chem. Phys. 125 2006 194101
26. J.M. del Campo, J.L. Gázquez, S.B. Trickey, and A. Vela J. Chem. Phys. 136 2012 104108
27. A.D. Becke J. Chem. Phys. 98 1993 5648
28. A.D. Becke J. Chem. Phys. 98 1993 1372
29. C.T. Lee, W.T. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
30. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch J. Phys. Chem. 98 1994 11623
31. L.A. Curtiss, K. Raghavachari, P.C. Redfern, and J.A. Pople J. Chem. Phys. 112 2000 7374
32. B.J. Lynch, Y. Zhao, and D.G. Truhlar J. Phys. Chem. A 107 2003 1384
33. Y. Zhao, N.E. Schultz, and D.G. Truhlar J. Chem. Theory Comput. 2 2006 364
34. Y. Zhao, and D.G. Truhlar J. Phys. Chem. A 110 2006 10478
35. S. Parthiban, and J.M.L. Martin J. Chem. Phys. 114 2001 6014
36. Y. Zhao, and D.G. Truhlar J. Chem. Theory Comput. 1 2005 415
37. Y. Zhao, and D.G. Truhlar J. Phys. Chem. A 109 2005 5656
38. B. J. Lynch, Y. Zhao, D. G. Truhlar, http://comp.chem.umn.edu/database.
39. Y. Zhao, N. Gonzalez-Garcia, and D.G. Truhlar J. Phys. Chem. A 109 2005 2012
40. Y. Zhao, B.J. Lynch, and D.G. Truhlar Phys. Chem. Chem. Phys. 7 2005 43
41. V.N. Staroverov, G.E. Scuseria, J.M. Tao, and J.P. Perdew J. Chem. Phys. 119 2003 12129
42. L.A. Curtiss, K. Raghavachari, P.C. Redfern, and J.A. Pople J. Chem. Phys. 106 1997 1063
43. L. A. Curtis, http://www.cse.anl.gov/Catalysis-and-Energy-Conversion/ Computational-Thermochemistry.shtml