A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities

Journal of Chemical Physics

Volumn 118, Issue 6, 2003, Pages 2498-2509

  Wu, Qin ^a   Yang, Weitao ^a  

^a DUKE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; GROUND STATE; KINETIC ENERGY; MOLECULAR DYNAMICS; OPTIMIZATION; PARAMETER ESTIMATION; PROBABILITY DENSITY FUNCTION;

INPUT DENSITY; KOHN-SHAM KINETIC ENERGY; ONE ELECTRON POTENTIALS;

QUANTUM THEORY;

EID: 0037425937     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1535422     Document Type: Article

References (68)

1. P. Hohenberg and W. Kohn, Phys. Rev. B 136, B864 (1964).
2. W. Kohn and L. Sham, Phys. Rev. A 140, A1133 (1965).
3. M. Levy, Proc. Natl. Acad. Sci. U.S.A. 76, 6062 (1979).
4. R. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
5. R. Dreizler and E. Gross, Density-Functional Theory (Springer, Berlin, 1990).
6. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).
7. A. D. Becker, Phys. Rev. A 38, 3098 (1988).
8. J. P. Perdew, in Electronic Structure of Solids '91, edited by P. Ziesche and H. Eschrig (Akademie, Berlin, 1991), p. 11.
9. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
10. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
11. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
12. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
13. J. M. Pérez-Jordá and A. D. Becke, Chem. Phys. Lett. 233, 134 (1995).
14. J. F. Dobson and B. P. Dinte, Chem. Phys. Lett. 76, 1780 (1996).
15. Y. Andersson, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 76, 102 (1996).
16. Y. Zhang, W. Pan, and W. Yang, J. Chem. Phys. 107, 7921 (1997).
17. Q. Wu and W. Yang, J. Chem. Phys. 116, 515 (2002).
18. R. Neumann, R. H. Bobes, and N. Handy, Mol. Phys. 87, 1 (1996).
19. Y. Zhang, and W. Yang, J. Chem. Phys. 109, 2604 (1998).
20. E. H. Lieb, Int. J. Quantum Chem. 24, 243 (1983).
21. Q. Zhao and R. G. Parr, Phys. Rev. A 46, 2337 (1992).
22. Q. Zhao and R. G. Parr, J. Chem. Phys. 98, 543 (1993).
23. Q. Zhao, R. C. Morrison, and R. G. Parr, Phys. Rev. A 50, 2138 (1994).
24. F. Colonna and A. Savin, J. Chem. Phys. 110, 2828 (1999).
25. A. Savin, F. Colonna, and M. Allavena, J. Chem. Phys. 115, 6827 (2001).
26. R. G. Parr and S. K. Ghosh, Phys. Rev. A 51, 3564 (1995).
27. C.-O. Almbladh and A. C. Pedroza, Phys. Rev. A 29, 2322 (1984).
28. F. Aryasetiawan and M. J. Stott, Phys. Rev. B 38, 2974 (1988).
29. A. Nagy, J. Phys. B 26, 43 (1993).
30. A. Nagy, Philos. Mag. B 69, 779 (1994).
31. J. Chen, R. O. Esquivel, and M. J. Stott, Philos. Mag. B 69, 1001 (1994).
32. J. Chen, J. B. Krieger, R. O. Esquivel, M. J. Stott and G. J. Iafrate, Phys. Rev. A 54, 1910 (1996).
33. A. Holas and N. H. March, Phys. Rev. A 44, 5521 (1991).
34. S. H. Werden and E. R. Davidson, in Local Density Approximations in Quantum Chemistry and Solid State Physics, edited by J. P. Dahl and J. Avery (Plenum, New York, 1984), pp. 33-42.
35. A. Görling, Phys. Rev. A 46, 3753 (1992).
36. A. Görling and M. Ernzerhof, Phys. Rev. A 51, 4501 (1995).
37. P. R. T. Schipper, O. V. Gritsenko, and E. J. Baerends, Theor. Chem. Acc. 98, 16 (1997).
38. Y. Wang and R. G. Parr, Phys. Rev. A 47, R1591 (1993).
39. R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994).
40. D. J. Tozer, V. E. Ingamells, and N. C. Handy, J. Chem. Phys. 105, 9200 (1996).
41. V. E. Ingamells and N. C. Handy, Chem. Phys. Lett. 248, 373 (1996).
42. D. J. Tozer, K. Somasundram, and N. C. Handy, Chem. Phys. Lett. 265, 614 (1997).
43. D. J. Tozer, N. C. Handy, and P. Palmieri, Mol. Phys. 91, 567 (1997).
44. W. Yang and Q. Wu, Phys. Rev. Lett. 89, 143002 (2002).
45. J. D. Talman and W. F. Shadwick, Phys. Rev. A 14, 36 (1976).
46. S. Ivanov, S. Hirata, and R. J. Bartlett, Phys. Rev. Lett. 83, 5455 (1999).
47. A. Gorling, Phys. Rev. Lett. 83, 5459 (1999).
48. Q. Wu, P. W. Ayers, and W. Yang, J. Chem. Phys. (submitted).
49. M. Levy, Proc. Natl. Acad. Sci. U.S.A. 76, 6062 (1979).
50. M. Levy and J. Perdew, Density-Functional Methods in Physics (Plenum, New York, 1985).
51. W. Yang and J. M. Pérez-Jordá, in Encyclopedia of Computational Chemistry, edited by P. Schleyer (Wiley, New York, 1998), pp. 1496-1513.
52. G. L. Oliver and J. P. Perdew, Phys. Rev. A 20, 397 (1979).
53. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes (Cambridge University Press, Cambridge, 1992).
54. W. Yang, J. Chem. Phys. 109, 10107 (1998).
55. J. Harris and R. O. Jones, J. Phys. F: Met. Phys. 4, 1170 (1974).
56. O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976).
57. D. C. Langreth and J. P. Perdew, Phys. Rev. B 15, 2884 (1977).
58. R. J. Harrison, J. A. Nichols, T. P. Straatsma et al., NWCHEM, A Computational Chemistry Package for Parallel Computers, Version 4.1 (Pacific Northwest National Laboratory, Richland, WA, 2002).
59. A. P. Rendell and T. J. Lee, J. Chem. Phys. 94, 6219 (1991).
60. D. J. DeFrees, B. A. Levi, S. K. Pollack, W. J. Hehre, J. S. Binkley, and J. A. Pople, J. Am. Chem. Soc. 101, 4085 (1979).
61. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
62. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys. 98, 1358 (1993).
63. J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Jr., Phys. Rev. Lett. 49, 1691 (1982).
64. M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 30, 2745 (1984).
65. C. O. Almbladh and U. von Barth, Phys. Rev. B 31, 3231 (1985).
66. CRC Handbook of Chemistry and Physics 2001-2002 (CRC, Boca Raton, FL, 2001).
67. C. J. Umrigar and X. Gonze, in High Performance Computing and its Application to the Physical Sciences: Proceedings of the Mardi Gras '93 Conference, edited by D. A. Browne (World Scientific, Singapore, 1993), pp. 43-59.
68. C. Filippi, X. Gonze, and C. J. Umrigar, in Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario (Elsevier, Amsterdam, 1996), pp. 295-326.