On the Coulson-Fischer wave function and a local static correlation potential

Molecular Physics

Volumn 110, Issue 3, 2012, Pages 149-161

  Glushkov, V N ^a   Wilson, S ^b,c  

^a OLES HONCHAR DNIPRO NATIONAL UNIVERSITY   (Ukraine)

^b UNIVERSITY OF OXFORD   (United Kingdom)

^c Faculty of Natural Sciences   (Slovakia)

Author keywords

Coulson Fischer theory; density functional theory; distributed Gaussian basis sets; optimized effective potential; potential energy curves

Indexed keywords

CORRELATION EFFECT; CORRELATION POTENTIAL; COULSON-FISCHER THEORY; DIATOMIC SYSTEMS; EXCHANGE-CORRELATIONS; EXTERNAL POTENTIAL; GAUSSIAN BASIS SETS; H2 MOLECULE; HARTREE-FOCK VALUES; OPTIMIZED EFFECTIVE POTENTIAL; ORTHOGONALITY; POTENTIAL ENERGY CURVES; SCHRDINGER EQUATIONS;

DENSITY FUNCTIONAL THEORY; OPTIMIZATION; PHOTODISSOCIATION; POTENTIAL ENERGY;

WAVE FUNCTIONS;

EID: 84859768146     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2011.637082     Document Type: Article

References (59)

1. C.A. Coulson and I. Fischer, Philos. Mag. 40, 386 (1949).
2. S. Wilson, in Advances in the Theory of Atoms, Molecular Systems and Condensed Matter: Conceptual and Computational Advances in Quantum Chemistry, edited by P. Piecuch, J. Maruani, G. Delgado-Barrio, and S. Wilson (Springer, Berlin, 2009), p. 261.
3. S. Wilson, Electron Correlation in Molecules (Dover, New York, 2007)
4. [originally published in the International Series of Monographs on Chemistry Vol. 11 (Clarendon Press, Oxford, 1984)].
5. W.A. Goddard III, Phys. Rev. 157, 73 (1967).
6. W.A. Goddard III, Phys. Rev. 157, 81 (1967).
7. P.-O. Löwdin, Adv. Chem. Phys. 2, 207 (1959).
8. R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, International Series of Monographs on Chemistry, Vol. 16 (Clarendon Press, Oxford, 1989).
9. E.S. Kryachko and E.V. Ludena, Energy Density Functional Theory of Many-Electron Systems (Kluwer, Dordrecht, 1990).
10. R.M. Dreizler and E.K.U. Gross, Density Functional Theory of Atoms and Molecules (Springer, Berlin, 1990).
11. I.Zh. Petkov and M.V. Stoitsov, Nuclear Density Functional Theory, Oxford Studies in Nuclear Physics, Vol. 14 (Clarendon Press, Oxford, 1991).
12. E.K.U. Gross and R.M. Dreizler, editors, Density Functional Theory, NATO Advanced Study Institute, Series B, Vol. 337 (Plenum, New York, 1995).
13. N.I. Gidopoulos and S. Wilson editors, The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State (Springer, Berlin, 2003).
14. P. Hohenberg and W. Kohn, Phys. Rev. B. 136, 864 (1964).
15. W. Kohn and L.J. Sham, Phys. Rev. A. 140, 1133 (1965).
16. T. Grabo, T. Kreibich and E.K.U. Gross, in Quantum Systems in Chemistry and Physics: Trends in Methods and Applications, edited by R. McWeeny, J. Maruani, Y.G. Smeyers, and S. Wilson (Kluwer, Dordrecht, 1997), p. 27.
17. E. Engel and R.M. Dreizler, J. Comput. Chem. 20, 31 (1999).
18. J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
19. R.T. Sharp and G.K. Horton, Phys. Rev. 90, 317 (1953).
20. J.D. Talman and W.F. Shadwick, Phys. Rev. A. 14, 36 (1976).
21. G.E. Scuseria and V.N. Staroverov, in Theory and Applications of Computational Chemistry: The First 40 Years, edited by C.E. Dykstra, G. Frenking, K.S. Kim, and G.E. Scuseria (Elsevier, Amsterdam, 2005) Chap. 24.
22. A.M. Teale and D.J. Tozer, Phys. Chem. Chem. Phys. 7, 2991 (2005).
23. M.J.G. Peach, D.J. Tozer and N.C. Handy, Int. J. Quantum Chem. 111, 563 (2011).
24. R.J. Magyar, A. Fleszar and E.K.U. Gross, Phys. Rev. B 69, 045111 (2004).
25. R. Colle and D. Salvetti, Theoret. chim. Acta. 37, 329 (1975).
26. R. Colle and D. Salvetti, Theoret. chim. Acta. 53, 55 (1979).
27. T. Grabo and E.K.U. Gross, Chem. Phys. Lett. 240, 141 (1995).
28. T. Grabo and E.K.U. Gross, Int. J. Quantum Chem. 64, 95 (1997).
29. E.K.U. Gross, M. Petersilka and T. Grabo, in Chemical Applications of Density Functional Theory, ACS Symposium Series 629, edited by B.B. Laird, R.B. Ross, and T. Ziegler (American Chemical Society, Washington DC, 1996).
30. N.I. Gidopoulos, P.G. Papaconstantinou and E.K.U. Gross, Physica B. 318, 328 (2002).
31. S. Hirata, S. Ivanov, R.J. Bartlett and I. Grabowski, Phys. Rev. A 71, 032507 (2005).
32. I. Grabowski, Int. J. Quantum Chem. 108, 2076 (2008).
33. J. Grafenstein and D. Cremer, Chem. Phys. Lett. 316, 569 (2000).
34. E.J. Baerends and O.V. Gritsenko, J. Chem. Phys. 123, 062202 (2005).
35. M. Weimer, F. Della Sala and A. Görling, J. Chem. Phys. 128, 144109 (2008).
36. W.A. Goddard III, T.H. Dunning Jr, W.J. Hunt and P.J. Hay, Accounts Chem. Res. 6, 368 (1973).
37. R.P. Muller and M.P. Desjarlais, J. Chem. Phys. 125, 054101 (2006).
38. V.N. Glushkov, J. Kobus and S. Wilson, J. Phys. B: At. Mol. Phys. 41, 205102 (2008).
39. V.N. Glushkov and S. Wilson, Molec. Phys. 107, 2299 (2009).
40. J. Kobus, in Handbook of Molecular Physics and Quantum Chemistry, Molecular Electronic Structure, edited by S. Wilson, P.F. Bernath, and R. McWeeny (Wiley, Chichester, 2003), Vol. 2 Chap. 9.
41. S. Wilson and J. Gerratt, Molec. Phys. 30, 777 (1975).
42. A.K. Theophilou, in The Fundamentals of Electron Density, Density Matrix and Density Functional Theory in Atoms, Molecules and the Solid State, edited by N.I. Gidopoulos and S. Wilson (Kluwer, Dordrecht, 2003).
43. A. Heßelmann, A. Gotz, F. Della Sala and A. Görling, J. Chem. Phys. 127, 054102 (2007).
44. C. Kollmar and M. Filatov, J. Chem. Phys. 128, 064101 (2008).
45. T. Heaton-Burgess and W. Yang, J. Chem. Phys. 129, 194102 (2008).
46. V.N. Glushkov, S.I. Fesenko and H.M. Polatoglou, Theor. Chem. Acc. 124, 365 (2009).
47. M. Levy, Int. J. Quantum Chem. 110, 3140 (2010).
48. A.K. Theophilou and V.N. Glushkov, J. Chem. Phys. 124, 034105 (2006).
49. V.N. Glushkov and S.I. Fesenko, J. Chem. Phys. 125, 234111 (2006).
50. V.N. Glushkov and M. Levy, J. Chem. Phys. 126, 174106 (2007).
51. V.N. Glushkov and N.I. Gidopolous, Int. J. Quantum Chem. 107, 2604 (2007).
52. V.N. Glushkov and X. Assfeld, J. Chem. Phys. 132, 204106 (2010).
53. W. Kolos and C.C.J. Roothaan, Phys. Mod. Rev. 32, 219 (1960).
54. T.A. Green, H.H. Michels, J.C. Browne and M.M. Madsen, J. Chem. Phys. 61, 5186 (1974).
55. S. Ivanov and M. Levy, J. Chem. Phys., 119, 7087 (2003).
56. A.J. Sadlej, Theor. Chim. Acta. 79, 123 (1991).
57. W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, 2257 (1972).
58. S. Wilson, in Specialist Periodical Report - Chemical Modelling: Applications and Theory, edited by A. Hinchliffe (Royal Society of Chemistry, London, 2008), Vol. 5, p. 208.
59. http://sites.google.com/site/coulsonfischertheory