A new parameter-free correlation functional based on an average atomic reduced density gradient analysis

Journal of Chemical Physics

Volumn 128, Issue 3, 2008, Pages

  Tognetti, Vincent ^a   Cortona, Pietro ^b   Adamo, Carlo ^a  

^a PSL RESEARCH UNIVERSITY   (France)

^b ECOLE CENTRALE PARIS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; FUNCTIONAL ANALYSIS; GRADIENT METHODS; PARAMETER ESTIMATION; PROBLEM SOLVING;

GRADIENT CORRECTION ENHANCEMENT; MOLECULAR SYSTEMS; PARAMETER-FREE CORRELATION FUNCTIONAL; PERDEW-BURKE-ERZERNHOF (PBE) EXCHANGE;

ATOMIC PHYSICS;

EID: 38349170388     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2816137     Document Type: Article

References (46)

1. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory (Wiley-VCH, Weinheim, 2000).
2. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
3. K. Burke, J. P. Perdew, and Y. Wang, Electronic Density Functional Theory: Recent Progress and New Derivations, edited by, J. F. Dobson, G. Vignale, and, M. P. Das, (Plenum, New York, 1997).
4. See http://comp.chem.umn.edu/database/ for instance.
5. T. Van Voorhis and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476577 109, 400 (1998).
6. F. A. Hamprecht, A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.477267 109, 6264 (1998).
7. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
8. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.91.146401 91, 146401 (2003).
9. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464913 98, 5648 (1993).
10. P. J. Stephens, J. F. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100096a001 98, 11623 (1994).
11. C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
12. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478401 110, 5029 (1999).
13. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472933 105, 9982 (1996).
14. C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1458927 116, 5933 (2002).
15. G. I. Csonka, O. A. Vydrov, G. E. Scuseria, A. Ruzsinszky, and J. P. Perdew, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2743985 126, 244107 (2007).
16. J. P. Perdew, Proceedings of the 21st Annual International Symposium on the Electronic Structure of Solids, edited by, P. Ziesche, and, H. Eschrig, (Akademie Verlag, Berlin, 1991).
17. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988).
18. R. Colle and O. Salvetti, Theor. Chim. Acta TCHAAM 0040-5744 10.1007/BF01028401 37, 329 (1975).
19. J. B. Krieger, J. Chen, G. J. Iafrate, and A. Savin, Electron Correlations and Materials Properties, edited by, A. Gonis, and, N. Kioussis, (Plenum, New York, 1999).
20. J. Toulouse, A. Savin, and C. Adamo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1521432 117, 10465 (2002).
21. S. Ragot and P. Cortona, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1792153 121, 7671 (2004).
22. V. Tognetti, P. Cortona, and C. Adamo, Chem. Phys. Lett. CHPLBC 0009-2614 439, 381 (2007).
23. V. Tognetti, C. Adamo, and P. Cortona, Chem. Phys. CMPHC2 0301-0104 337, 161 (2007).
24. Y. Wang and J. P. Perdew, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.8911 43, 8911 (1991).
25. M. Levy and J. P. Perdew, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.32.2010 32, 2010 (1985).
26. J. C. Slater, The Self-Consistent Field for Molecules and Solids, Quantum Theory of Molecules and Solids Vol. 4 (McGraw-Hill, New York, 1974).
27. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13244 45, 13244 (1992); J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.12947 46, 12947 (1992).
28. A. Zupan, J. P. Perdew, K. Burke, and M. Caus̀, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1997)61:5<835::AID-QUA9>3. 0.CO;2-X 61, 835 (1997).
29. A. Zupan, K. Burke, M. Ernzerhof, and J. P. Perdew, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.474101 106, 10184 (1997).
30. G. K.-L. Chan, D. J. Tozer, and N. C. Handy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.474506 107, 1536 (1997).
31. E. H. Lieb and S. Oxford, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560190306 19, 427 (1981).
32. J. P. Perdew, M. Ernzerhof, A. Zupan, and K. Burke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475524 108, 1522 (1998).
33. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, G. Scalmani, K. N. Kudin, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, X. Li, H. P. Hratchian, J. E. Peralta, A. F. Izmaylov, J. J. Heyd, E. Brothers, V. Staroverov, G. Zheng, R. Kobayashi, J. Normand, J. C. Burant, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, W. Chen, M. W. Wong, and J. A. Pople, GAUSSIAN development version, revision F.01, Gaussian, Inc., Wallingford, CT, 2006.
34. A. J. H. Wachters, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1673095 52, 1033 (1970); C. W. Bauschlicher, Jr., S. R. Langhoff, and L. A. Barnes, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.456998 91, 2399 (1989).
35. M. Bühl and H. Kabrede, J. Chem. Theory Comput. JCTCCE 1549-9618 10.1021/ct6001187 2, 1282 (2006).
36. B. J. Lynch and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp035287b 107, 8996 (2003).
37. Y. Zhao, N. Gonzalez-Garcia, and D. G. Truhlar, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp045141s 109, 2012 (2005).
38. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2409292 125, 234109 (2006).
39. B. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.464906 98, 5612 (1993).
40. C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.475428 108, 664 (1998).
41. . Frisch and M. J. Frisch, Gaussian 98 User's Reference (Gaussian, Pittsburgh, PA, 1999).
42. S. J. Chakravorty, S. R. Gwaltney, E. R. Davidson, F. A. Parpia, and C. F. Froese Fischer, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.47.3649 47, 3649 (1993).
43. C. Adamo and V. Barone, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)00651-9 272, 242 (1997).
44. V. Barone and C. Adamo, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.472900 105, 11007 (1996).
45. S. Sadhukhan, D. Munoz, C. Adamo, and G. E. Scuseria, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(99)00442-X 306, 83 (1999).
46. A. D. Boese and J. M. L. Martin, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1774975 121, 3405 (2004).