Scheme for calculating the orbital-dependent exchange-correlation potential using the virial theorem: Application to atomic systems

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 78, Issue 1, 2008, Pages

  Kodera, M ^a   Higuchi, K ^a   Narita, A ^b   Higuchi, M ^c  

^a HIROSHIMA UNIVERSITY   (Japan)

^b AKITA NATIONAL COLLEGE OF TECHNOLOGY   (Japan)

^c SHINSHU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC PHYSICS; ATOMS; CORRELATION METHODS; ROCKETS;

AMERICAN PHYSICAL SOCIETY (APS); ATOMIC SYSTEMS; COMPUTATIONAL WORKLOADS; DENSITY-FUNCTIONAL (DF); EXCHANGE CORRELATION POTENTIALS; EXCHANGE POTENTIALS; OPTIMIZED EFFECTIVE POTENTIAL (OEP) METHOD; ORBITAL (CO); STRUCTURE CALCULATIONS; SUM RULES; VIRIAL THEOREMS;

KINETIC THEORY OF GASES;

EID: 46949088137     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.78.012501     Document Type: Article

References (28)

1. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
2. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
3. For instance, see R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Berlin, 1990);
4. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, Oxford, 1989).
5. R. T. Sharp and G. K. Horton, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.90.317 90, 317 (1953).
6. J. D. Talman and W. F. Shadwick, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.14.36 14, 36 (1976).
7. S. Kümmel and L. Kronik, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.80.3 80, 3 (2008).
8. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Lett. A PYLAAG 0375-9601 10.1016/0375-9601(90)90975-T 146, 256 (1990);
9. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.45.101 45, 101 (1992);
10. J. B. Krieger, Y. Li, and G. J. Iafrate, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.46.5453 46, 5453 (1992).
11. O. Gritsenko, R. van Leeuwen, E. van Lenthe, and E. J. Baerends, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.51.1944 51, 1944 (1995).
12. L. Fritsche and J. Yuan, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.57.3425 57, 3425 (1998).
13. S. Ivanov, S. Hirata, and R. J. Bartlett, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.83.5455 83, 5455 (1999).
14. A. Görling, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 83.5459 83, 5459 (1999).
15. R. Colle and R. K. Nesbet, J. Phys. B JPAPEH 0953-4075 34, 2475 (2001).
16. O. V. Gritsenko and E. J. Baerends, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.64.042506 64, 042506 (2001).
17. W. Yang and Q. Wu, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 89.143002 89, 143002 (2002).
18. S. Kümmel and J. P. Perdew, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.90.043004 90, 043004 (2003).
19. V. N. Staroverov, G. E. Scuseria, and E. R. Davidson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2194546 124, 141103 (2006).
20. A. D. Becke and E. R. Johnson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2213970 124, 221101 (2006).
21. M. Levy and J. P. Perdew, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.32.2010 32, 2010 (1985).
22. R. van Leeuwen, O. V. Gritsenko, and E. J. Baerends, Z. Phys. D: At., Mol. Clusters ZDACE2 0178-7683 10.1007/BF01437503 33, 229 (1995).
23. J. A. Alonso and N. A. Cordero, in Recent Developments and Applications of Modern Density Functional Theory (Elsevier, Amsterdam, 1996), Chap., p. 239.
24. For instance, see R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Berlin, 1990), Chap., p. 68.
25. A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.450025 84, 4524 (1986).
26. E. Engel and S. H. Vosko, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.47.2800 47, 2800 (1993).
27. Y. Li, J. B. Krieger, and G. J. Iafrate, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.47.165 47, 165 (1993).
28. T. Grabo, T. Kreibich, S. Kurth, and E. K. U. Gross, in Strong Coulomb Correlations in Electronic Structure Calculations: Beyond the Local Density Approximation, edited by, V. I. Anisimov, (Gordon and Breach, Amsterdam, 2000), p. 203.