Physical meaning of the natural orbitals: Analysis of exactly solvable models

Physical Review A - Atomic, Molecular, and Optical Physics

Volumn 81, Issue 2, 2010, Pages

  Helbig, N ^a   Tokatly, I V ^a,b   Rubio, A ^a,c  

^a DONOSTIA INTERNATIONAL PHYSICS CENTER DIPC   (Spain)

^b BASQUE FOUNDATION FOR SCIENCE   (Spain)

^c FRITZ HABER INSTITUT DER MAX PLANCK GESELLSCHAFT   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY-MATRIX FUNCTIONAL THEORIES; EXACTLY SOLVABLE MODEL; FRACTIONAL OCCUPATION NUMBERS; MANY-BODY; MOLECULAR DISSOCIATION; NATURAL ORBITALS; PHYSICAL MEANINGS;

EXCITED STATES; MODELS;

DENSITY FUNCTIONAL THEORY;

EID: 76649117116     PISSN: 10502947     EISSN: 10941622     Source Type: Journal    
DOI: 10.1103/PhysRevA.81.022504     Document Type: Article

References (25)

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. O. Gritsenko, K. Pernal, and E. J. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1906203 122, 204102 (2005).
4. S. Goedecker and C. J. Umrigar, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.81.866 81, 866 (1998).
5. T. L. Gilbert, Phys. Rev. B PRLTAO 1098-0121 10.1103/PhysRevB.12.2111 12, 2111 (1975).
6. M. Piris, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.20858 106, 1093 (2006).
7. A. M. K. Müller, Phys. Lett. 0375-9601 10.1016/0375-9601(84)91034-X A105, 446 (1984).
8. M. Buijse and E. J. Baerends, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970110070243 100, 401 (2002).
9. O. Leiva and M. Piris, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2135289 123, 214102 (2005).
10. M. A. L. Marques and N. N. Lathiotakis, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.77.032509 77, 032509 (2008).
11. D. Rohr, K. Pernal, E. Gritsenko, and O. V. Baerends, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2998201 129, 164105 (2008).
12. N. N. Lathiotakis, N. Helbig, A. Zacarias, and E. K. U. Gross, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3073053 130, 064109 (2009).
13. S. Sharma, J. K. Dewhurst, N. N. Lathiotakis, and E. K. U. Gross, Phys. Rev. B JCPSA6 1098-0121 10.1103/PhysRevB.78.201103 78, 201103 (R) (2008).
14. N. N. Lathiotakis, S. Sharma, J. K. Dewhurst, F. G. Eich, M. A. L. Marques, and E. K. U. Gross, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.79. 040501 79, 040501 (R) (2009).
15. A. J. Coleman, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.35.668 35, 668 (1963).
16. P. Ziesche, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.560560422 56, 363 (1995).
17. M. A. L. Marques, A. Castro, G. F. Bertsch, and A. Rubio, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(02)00686-0 151, 60 (2003).
18. A. Castro, H. Appel, M. Oliveira, C. A. Rozzi, A. Andrade, F. Lorenzen, M. A. L. Marques, E. K. U. Gross, and A. Rubio, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200642067 243, 2465 (2006).
19. L. D. Landau and E. M. Lifschitz, Quantum Mechanics (Butterworth- Heinemann, Oxford, 1977).
20. J. P. Perdew, Density Functional Methods in Physics (Plenum Press, New York, 1985), Chap. "What do the Kohn-Sham orbital energies mean? How do atoms dissociate?", p. 265.
21. M. A. Buijse, E. J. Baerends, and J. G. Snijders, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.40.4190 40, 4190 (1989).
22. O. V. Gritsenko, R. van Leeuwen, and E. J. Baerends, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.52.1870 52, 1870 (1995).
23. O. V. Gritsenko and E. J. Baerends, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.54.1957 54, 1957 (1996).
24. N. Helbig, I. V. Tokatly, and A. Rubio, J. Chem. Phys. 0021-9606 10.1063/1.3271392 131, 224105 (2009).
25. K. Pernal, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94. 233002 94, 233002 (2005).