Analysis of multi-configuration density functional theory methods: Theory and model application to bond-breaking

Molecular Physics

Volumn 107, Issue 20, 2009, Pages 2103-2110

  Kurzweil, Yair ^a   Lawler, Keith V ^a   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Ab initio; Computational chemistry; Electronic structure; Quantum chemistry

Indexed keywords

AB INITIO; AUXILIARY ENERGY; AUXILIARY SYSTEMS; BOND BREAKING PROCESS; BOND-BREAKING; COMPUTATIONAL CHEMISTRY; DENSITY FUNCTIONAL THEORY METHODS; EFFECTIVE POTENTIALS; ENERGY FUNCTIONALS; HOHENBERG-KOHN THEOREM; KOHN SHAM EQUATIONS; KOHN SHAM METHODS; MODEL APPLICATION; PERFECT PAIRINGS; RESIDUAL CORRELATION;

CHEMICAL BONDS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 70349921123     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970903160597     Document Type: Article

References (44)

1. P. Hohenberg and W. Kohn, Phys. Rev. B 136, B864 (1964).
2. W. Kohn and L.J. Sham, Phys. Rev. 140, 1133 (1965).
3. R.M. Dreizler and E.K.U. Gross, Density Functional Theory: An Approach to the Quantum Many-body Problem (Springer, Berlin, 1990).
4. M. Gruning, O.V. Gritsenko, and E.J. Baerends, J. Chem. Phys. 118, 7183 (2003).
5. S. Kummel, L. Kronik, and J.P. Perdew, Phys. Rev. Lett. 93, 213002 (2004).
6. B. Braida, P.C. Hiberty, and A. Savin, J. Phys. Chem. A 102, 7872 (1998).
7. R. Takeda, S. Yamanaka, and K. Yamaguchi, Int. J. Quant. Chem. 93, 317 (2003).
8. B.G. Johnson, C.A. Gonzales, P.M.W. Gill, and J.A. Pople, Chem. Phys. Lett. 221, 100 (1994).
9. S. Kummel and J.P. Perdew, Mol. Phys. 101, 1363 (2003).
10. J. Baker, A. Scheiner, and J. Andzelm, Chem. Phys. Lett. 216, 380 (1993).
11. V.I. Anisimov and O. Gunnarsson, Phys. Rev. B 43, 7570 (1991).
12. V.I. Anisimov, J. Zaanen, and O.K. Andersen, Phys. Rev. B 44, 943 (1991).
13. T. Korzdorfer, S. Kummel, and M. Mundt, J. Chem. Phys. 129, 014110 (2008).
14. J.D. Chai and M. Head-Gordon, J. Chem. Phys. 128, 084106 (2008).
15. E. Kraka, Chem. Phys. 161, 149 (1992).
16. T. Leininger, H. Stoll, H.J. Werner, and A. Savin, Chem. Phys. Lett. 275, 151 (1997).
17. B. Miehlich, H. Stoll, and A. Savin, Mol. Phys. 91, 527 (1997).
18. N.O.J. Malcolm and J.J.W. McDouall, Chem. Phys. Lett. 282, 121 (1998).
19. S. Grimme and M. Waletzke, J. Chem. Phys. 111, 5645 (1999).
20. K. Kusakabe, J. Phys. Soc. Jpn. 70, 2038 (2001).
21. R. Takeda, S. Yamanaka, and K. Yamaguchi, Chem. Phys. Lett. 366, 321 (2002).
22. R. Pollet, A. Savin, T. Leininger, and H. Stoll, J. Chem. Phys. 116, 1250 (2002).
23. J.J.W. McDouall, Mol. Phys. 101, 361 (2003).
24. T. Ukai, K. Nakata, S. Yamanaka, T. Takada, and K. Yamaguchi, Mol. Phys. 105, 2667 (2007).
25. R.P. Muller and M.P. Desjarlais, J. Chem. Phys. 125, 054101 (2006).
26. M. Weimer, F. Della Sala, and A. Gorling, J. Chem. Phys. 128, 144109 (2008).
27. S. Kummel and L. Kronik, Rev. Mod. Phys. 80, 3 (2008).
28. W.A. Goddard and L.B. Harding, Annu. Rev. Phys. Chem. 29, 363 (1978).
29. J. Cullen, Chem. Phys. 202, 217 (1996).
30. T. Van Voorhis and M. Head-Gordon, J. Chem. Phys. 115, 7814 (2001).
31. K. Takatsuka, T. Fueno, and K. Yamaguchi, Theor. Chim. Acta 48, 175 (1978).
32. M. Head-Gordon, Chem. Phys. Lett. 372, 508 (2003).
33. A.J. Perez-Jimenez, J.M. Perez-Jorda, and F. Illas, J. Chem. Phys. 120, 18 (2004).
34. A.J. Perez-Jimenez and J.M. Perez-Jorda, Phys. Rev. A 75, 012503 (2007).
35. C.T. Lee, W.T. Yang, and R.G. Parr, Phys. Rev. B 37, 785 (1988).
36. R. Colle and O. Salvetti, Theor. Chim. Acta 53, 55 (1979).
37. K.V. Lawler, G.J.O. Beran, and M. Head-Gordon, J. Chem. Phys. 128, 024107 (2008).
38. K.V. Lawler, J.A. Parkhill, and M. Head-Gordon, Mol. Phys. 106, 2309 (2008).
39. S. Yamanaka, K. Nakata, T. Takada, K. Kusakabe, J.M. Ugaide, and K. Yamaguchi, Chem. Lett. 35, 242 (2006).
40. G.K.L. Chan and M. Head-Gordon, J. Chem. Phys. 116, 4462 (2002).
41. J.A. Parkhill, K. Lawler, and M. Head-Gordon, J. Chem. Phys. 130, 084101 (2009).
42. J. Gerratt, D.L. Cooper, P.B. Karadakov, and M. Raimondi, Chem. Soc. Rev. 26, 87 (1997).
43. W. Kurlancheek and M. Head-Gordon, Mol. Phys. 107, 1223 (2009).
44. D.W. Small and M. Head-Gordon, J. Chem. Phys. 130, 084103 (2009).