Optimal operators for Hartree-Fock exchange from long-range corrected hybrid density functionals

Chemical Physics Letters

Volumn 467, Issue 1-3, 2008, Pages 176-178

  Chai, Jeng Da ^a   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR PHYSICS; THERMOCHEMISTRY;

BARRIER HEIGHTS; DENSITY FUNCTIONALS; HYBRID FUNCTIONALS; OPTIMAL OPERATORS;

SURFACE STRUCTURE;

EID: 57049139283     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.10.070     Document Type: Article

References (44)

1. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
2. Kohn W., and Sham L.J. Phys. Rev. 140 (1965) A1133
3. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press
4. Dreizler R.M., and Gross E.K.U. Density Functional Theory: An Approach to the Quantum Many Body Problem (1990), Springer-Verlag, Berlin
5. Kohn W., Becke A.D., and Parr R.G. J. Phys. Chem. 100 (1996) 12974
6. Bally T., and Sastry G.N. J. Phys. Chem. A 101 (1997) 7923
7. Braïda B., Hiberty P.C., and Savin A. J. Phys. Chem. A 102 (1998) 7872
8. Mori-Sánchez P., Cohen A.J., and Yang W. J. Chem. Phys. 125 (2006) 201102
9. Ruzsinszky A., Perdew J.P., Csonka G.I., Vydrov O.A., and Scuseria G.E. J. Chem. Phys. 126 (2007) 104102
10. Dutoi A.D., and Head-Gordon M. Chem. Phys. Lett. 422 (2006) 230
11. Dreuw A., Weisman J.L., and Head-Gordon M. J. Phys. Chem. 119 (2003) 2943
12. Dreuw A., and Head-Gordon M. J. Am. Chem. Soc. 126 (2004) 4007
13. Dreuw A., and Head-Gordon M. Chem. Rev. 105 (2005) 4009
14. Chai J.-D., and Head-Gordon M. J. Chem. Phys. 128 (2008) 084106
15. Chai J.-D., and Head-Gordon M. Phys. Chem. Chem. Phys. 10 (2008) 6615
16. Becke A.D. J. Chem. Phys. 98 (1993) 5648
17. Stoll H., and Savin A. In: Dreizler R.M., and Providencia J.D. (Eds). Density Functional Methods in Physics (1985), Plenum, New York 177
18. Leininger T., Stoll H., Werner H.-J., and Savin A. Chem. Phys. Lett. 275 (1997) 151
19. Toulouse J., Colonna F., and Savin A. J. Chem. Phys. 122 (2005) 014110
20. Ángyán J.G., Gerber I.C., Savin A., and Toulouse J. Phys. Rev. A 72 (2005) 012510
21. Goll E., Werner H.-J., and Stoll H. Phys. Chem. Chem. Phys. 7 (2005) 3917
22. Goll E., Werner H.-J., Stoll H., Leininger T., Gori-Giorgi P., and Savin A. Chem. Phys. 329 (2006) 276
23. Rohrdanz M.A., and Herbert J.M. J. Chem. Phys. 129 (2008) 034107
24. Savin A. In: Seminario J.M. (Ed). Recent Developments and Applications of Modern Density Functional Theory (1996), Elsevier, Amsterdam 327
25. Gill P.M.W., Adamson R.D., and Pople J.A. Mol. Phys. 88 (1996) 1005
26. Gerber I.C., and Ángyán J.G. Chem. Phys. Lett. 415 (2005) 100
27. Iikura H., Tsuneda T., Yanai T., and Hirao K. J. Chem. Phys. 115 (2001) 3540
28. Song J.-W., Hirosawa T., Tsuneda T., and Hirao K. J. Chem. Phys. 126 (2007) 154105
29. Vydrov O.A., Heyd J., Krukau A.V., and Scuseria G.E. J. Chem. Phys. 125 (2006) 074106
30. Vydrov O.A., and Scuseria G.E. J. Chem. Phys. 125 (2006) 234109
31. Song J.-W., Tokura S., Sato T., Watson M.A., and Hirao K. J. Chem. Phys. 127 (2007) 154109
32. Toulouse J., Colonna F., and Savin A. Phys. Rev. A 70 (2004) 062505
33. Adamson R.D., Dombroski J.P., and Gill P.M.W. Chem. Phys. Lett. 254 (1996) 329
34. Perdew J.P., Ernzerhof M., Burke K., and Savin A. Int. J. Quantum Chem. 61 (1997) 197
35. Burke K., Perdew J.P., and Ernzerhof M. J. Chem. Phys. 109 (1998) 3760
36. Cancio A.C., Fong C.Y., and Nelson J.S. Phys. Rev. A 62 (2000) 062507
37. Perdew J.P., Ruzsinszky A., Tao J., Staroverov V.N., Scuseria G.E., and Csonka G.I. J. Chem. Phys. 123 (2005) 062201
38. Adamson R.D., Dombroski J.P., and Gill P.M.W. J. Comp. Chem. 20 (1999) 921
39. Yanai T., Tew D.P., and Handy N.C. Chem. Phys. Lett. 393 (2004) 51
40. Cohen A.J., Mori-Sánchez P., and Yang W. J. Chem. Phys. 126 (2007) 191109
41. Henderson T.M., Izmaylov A.F., Scuseria G.E., and Savin A. J. Chem. Phys. 127 (2007) 221103
42. Gill P.M.W., and Adamson R.D. Chem. Phys. Lett. 261 (1996) 105
43. Dutoi A.D., and Head-Gordon M. J. Phys. Chem. A 112 (2008) 2110
44. Peach M.J.G., Cohen A.J., and Tozer D.J. Phys. Chem. Chem. Phys. 8 (2006) 4543