Derivation of the dispersion energy as an explicit density- and exchange-hole functional

Journal of Chemical Physics

Volumn 130, Issue 8, 2009, Pages

  Heßelmann, Andreas ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; DISPERSION (WAVES);

DISPERSION COEFFICIENTS; DISPERSION ENERGIES; DISPERSION INTERACTIONS; LONG-RANGE CORRELATIONS; MOLECULAR SYSTEMS; POLARIZABILITIES; RESPONSE PROPERTIES; SMALL MOLECULES;

DISPERSIONS;

EID: 61449133310     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3077939     Document Type: Article

References (42)

1. A. Hesselmann, G. Jansen, and M. Schütz, J. Am. Chem. Soc. 0002-7863 10.1021/ja0633363 128, 11730 (2006).
2. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
3. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory (Wiley-VCH, Weinheim, 2001).
4. X. Wu, M. C. Vargas, S. Nayak, V. Lotrich, and G. Scoles, J. Chem. Phys. 0021-9606 10.1063/1.1412004 115, 8748 (2001).
5. Q. Wu and W. Yang, J. Chem. Phys. 0021-9606 10.1063/1.1424928 116, 515 (2002).
6. S. Grimme, J. Comput. Chem. 0192-8651 10.1002/jcc.20078 25, 1463 (2004).
7. S. Grimme, J. Comput. Chem. 0192-8651 10.1002/jcc.20495 27, 1787 (2006).
8. R. Ahlrichs, R. Penco, and G. Scoles, Chem. Phys. 0301-0104 10.1016/0301-0104(94)00342-8 19, 119 (1977).
9. K. T. Tang and J. P. Toennies, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(88)85292-8 151, 301 (1988).
10. A. D. Becke and E. R. Johnson, J. Chem. Phys. 0021-9606 10.1063/1.2047467 123, 124101 (2005).
11. Y. Andersson, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.76.102 76, 102 (1996).
12. J. F. Dobson and B. P. Dinte, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.76.1780 76, 1780 (1996).
13. J. F. Dobson, B. P. Dinte, J. Wang, and T. Gould, Aust. J. Phys. 53, 575 (2000). 0004-9506
14. J. F. Dobson, K. McLennan, A. Rubio, J. Wang, T. Gould, H. M. Le, and B. P. Dinte, Aust. J. Chem. 0004-9425 10.1071/CH01052 54, 513 (2001).
15. T. Sato, T. Tsuneda, and K. Hirao, J. Chem. Phys. 0021-9606 10.1063/1.2747243 126, 234114 (2007).
16. M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.92.246401 92, 246401 (2004).
17. D. C. Langreth, M. Dion, H. Rydberg, E. Schröder, P. Hyldgaard, and B. I. Lundqvist, Int. J. Quantum Chem. 0020-7608 10.1002/qua.20315 101, 599 (2005).
18. S. D. Chakarova-Käck, E. Schröder, B. I. Lundqvist, and D. C. Langreth, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.96.146107 96, 146107 (2006).
19. O. A. Vydrov, Q. Wu, and T. V. Voorhis, J. Chem. Phys. 0021-9606 10.1063/1.2948400 129, 014106 (2008).
20. F. Furche, Phys. Rev. B 64, 195120 (2001).
21. Y. M. Niquet, M. Fuchs, and X. Gonze, Phys. Rev. A 1050-2947 10.1103/PhysRevA.68.032507 68, 032507 (2003).
22. F. Furche and T. Van Voorhis, J. Chem. Phys. 0021-9606 10.1063/1.1884112 122, 164106 (2005).
23. F. Furche, J. Chem. Phys. 0021-9606 10.1063/1.2977789 129, 114105 (2008).
24. A. D. Becke and E. R. Johnson, J. Chem. Phys. 0021-9606 10.1063/1.1884601 122, 154104 (2005).
25. A. D. Becke and E. R. Johnson, J. Chem. Phys. 123, 154101 (2005).
26. A. D. Becke and E. R. Johnson, J. Chem. Phys. 0021-9606 10.1063/1.2139668 124, 014104 (2006).
27. E. R. Johnson and A. D. Becke, J. Chem. Phys. 0021-9606 10.1063/1.2190220 124, 174104 (2006).
28. A. D. Becke and E. R. Johnson, J. Chem. Phys. 0021-9606 10.1063/1.2795701 127, 154108 (2007).
29. J. ngyán, J. Chem. Phys. 0021-9606 10.1063/1.2749512 127, 024108 (2007).
30. J. A. Alonso and A. Mananes, Theor. Chem. Acc. 1432-881X 10.1007/s00214-006-0079-3 117, 467 (2007).
31. A. Unsöld, Z. Phys. 0044-3328 10.1007/BF01397633 43, 563 (1927).
32. O. V. Gritsenko and E. J. Baerends, Phys. Rev. A 1050-2947 10.1103/PhysRevA.64.042506 64, 042506 (2001).
33. O. V. Gritsenko and E. J. Baerends, Res. Chem. Intermed. 30, 87 (2004).
34. M. Lein, J. F. Dobson, and E. K. U. Gross, J. Comput. Chem. 20, 12 (1999).
35. A. J. Stone, The Theory of Intermolecular Forces (Oxford University Press, Oxford, 1997).
36. A. Heßelmann and G. Jansen, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(99)01251-8 315, 248 (1999).
37. R. A. Kendall, J. T. H. Dunning, and R. J. Harrison, J. Chem. Phys. 0021-9606 10.1063/1.462569 96, 6796 (1992).
38. H. -J. Werner, P. J. Knowles, R. Lindh, MOLPRO version 2008.2, a package of ab initio programs 2008, http://www.molpro.net.
39. G. D. Zeiss and W. J. Meath, Mol. Phys. 0026-8976 10.1080/ 00268977700100991 33, 1155 (1977).
40. A. Kumar and W. J. Meath, Mol. Phys. 0026-8976 10.1080/00268978500103191 54, 823 (1985).
41. S. M. Cybulski and T. P. Haley, J. Chem. Phys. 0021-9606 10.1063/1.1795652 121, 7711 (2004).
42. J. O. Hirschfelder, C. F. Curtis, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1954), p. 950.