Simple Iterative Construction of the Optimized Effective Potential for Orbital Functionals, Including Exact Exchange

Physical Review Letters

Volumn 90, Issue 4, 2003, Pages 4-

  Kümmel, Stephan ^a   Perdew, John P ^a  

^a Tulane University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84861117786     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.90.043004     Document Type: Article

References (32)

1. J.P. Perdew and K. Schmidt, in Density Functional Theory and Its Applications to Materials, edited by V. VanDoren et al,�(American Institute of Physics, New York, 2001).
2. A.D. Becke, J. Chem. Phys.JCPSA610.1063/1.475007 107, 8554 (1997).
3. R.T. Sharp and G.K. Horton, Phys. Rev. 90, 317 (1953).
4. J.D. Talman and W.F. Shadwick, Phys. Rev. A10.1103/PhysRevA.14.36 14, 36 (1976).
5. V. Sahni, J. Gruenebaum, and J.P. Perdew, Phys. Rev. B10.1103/PhysRevB.26.4371 26, 4371 (1982).
6. J.B. Krieger, Y. Li, and G.J. Iafrate, Phys. Rev. A10.1103/PhysRevA.46.5453 46, 5453 (1992).
7. E. Engel and S.H. Vosko, Phys. Rev. A10.1103/PhysRevA.47.2800 47, 2800 (1993);
8. E. EngelS.H. VoskoPhys. Rev. B10.1103/PhysRevB.50.10498 50, 10?498 (1994).
9. T. Grabo et al, in Strong Coulomb Correlation in Electronic Structure, edited by V.I. Anisimov (Gordon - Breach, Tokyo, 2000), pp.�203–311;
10. T. Grabo
11. T. Kotani and H. Akai, Phys. Rev. B10.1103/PhysRevB.54.16502 54, 16?502 (1996).
12. A. Görling and M. Levy, Phys. Rev. A10.1103/PhysRevA.50.196 50, 196 (1994).
13. M. Städele et al, Phys. Rev. Lett.10.1103/PhysRevLett.79.2089 79, 2089 (1997);
14. M. Städele
15. A. Görling, Phys. Rev. Lett.10.1103/PhysRevLett.83.5459 83, 5459 (1999).
16. S. Ivanov, S. Hirata, and R.J. Bartlett, Phys. Rev. Lett.10.1103/PhysRevLett.83.5455 83, 5455 (1999).
17. S. Hirata et al, J. Chem. Phys.JCPSA610.1063/1.1381013 115, 1635 (2001).
18. F. Della Sala and A. Görling, J. Chem. Phys.JCPSA610.1063/1.1398093 115, 5718 (2001).
19. S. Hamel, M.E. Casida, and D.R. Salahub, J. Chem. Phys.JCPSA610.1063/1.1467900 116, 8276 (2002).
20. W. Yang and Q. Wu, Phys. Rev. Lett.10.1103/PhysRevLett.89.143002 89, 143002 (2002).
21. O.V. Gritsenko and E.J. Baerends, Phys. Rev. A10.1103/PhysRevA.64.042506 64, 042506 (2001);
22. S.J.A. van Gisbergen et al, Phys. Rev. Lett.10.1103/PhysRevLett.83.694 83, 694 (1999).
23. Y.-H. Kim, M. Städele, and R.M. Martin, Phys. Rev. A10.1103/PhysRevA.60.3633 60, 3633 (1999).
24. E. Engel and R.M. Dreizler, J. Comput. Chem.10.1002/(SICI)1096-987X(19990115)20:1<31::AID-JCC6>3.0.CO;2-P 20, 31 (1999).
25. R.M. Sternheimer, Phys. Rev.10.1103/PhysRev.96.951 96, 951 (1954).
26. S. Baroni et al, Phys. Rev. Lett.10.1103/PhysRevLett.58.1861 58, 1861 (1987);
27. S. Baroni
28. See, e.g., W.H. Press et al, Numerical Recipes in FORTRAN (Cambridge University Press, Cambridge, England, 1992).
29. S. Kümmel, M. Brack, and P.-G. Reinhard, Phys. Rev. B10.1103/PhysRevB.62.7602 62, 7602 (2000);
30. S. KümmelM. BrackP.-G. ReinhardPhys. Rev. B63, 129902(E) (2001).
31. M. Levy and J.P. Perdew, Phys. Rev. A10.1103/PhysRevA.32.2010 32, 2010 (1985).
32. F. Della Sala and A. Görling, Phys. Rev. Lett.10.1103/PhysRevLett.89.033003 89, 33003 (2002).