Fractional spin in reduced density-matrix functional theory

Journal of Chemical Physics

Volumn 135, Issue 5, 2011, Pages

  Helbig, N ^a   Theodorakopoulos, G ^b   Lathiotakis, N N ^b  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

^b THEORETICAL AND PHYSICAL CHEMISTRY INSTITUTE   (Greece)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY-MATRIX FUNCTIONAL THEORIES; DIATOMIC MOLECULES; DIRECT MINIMIZATION; FRACTIONAL SPIN; FUNCTIONALS; REDUCED-DENSITY MATRIX; SPIN STATE; TOTAL ENERGY;

BEHAVIORAL RESEARCH; SPIN DYNAMICS;

DENSITY FUNCTIONAL THEORY;

ALGORITHM; ARTICLE; CHEMICAL MODEL; QUANTUM THEORY;

ALGORITHMS; MODELS, CHEMICAL; QUANTUM THEORY;

EID: 80051678743     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3615955     Document Type: Review

References (42)

1. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
2. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
3. J. P. Perdew, R. G. Parr, M. Levy, and J. J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982). 10.1103/PhysRevLett.49.1691
4. R. M. Dreizler and E. K. U. Gross, Density Functional Theory (Springer, Berlin, 1990).
5. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
6. W. Yang, Y. Zhang, and P. W. Ayers, Phys. Rev. Lett. 84, 5172 (2000). 10.1103/PhysRevLett.84.5172
7. A. J. Cohen, P. Mori-Snchez, and W. Yang, Phys. Rev. B 77, 115123 (2008). 10.1103/PhysRevB.77.115123
8. P. Mori-Snchez, A. J. Cohen, and W. Yang, Phys. Rev. Lett. 100, 146401 (2008). 10.1103/PhysRevLett.100.146401 (Pubitemid 351514277)
9. P. Mori-Snchez, A. J. Cohen, and W. Yang, Science 321, 792 (2008). 10.1126/science.1158722
10. A. J. Cohen, P. Mori-Snchez, and W. Yang, J. Chem. Phys. 129, 121104 (2008). 10.1063/1.2987202
11. N. Helbig, N. N. Lathiotakis, M. Albrecht, and E. K. U. Gross, Europhys. Lett. 77, 67003 (2007). 10.1209/0295-5075/77/67003
12. N. Helbig, N. N. Lathiotakis, and E. K. U. Gross, Phys. Rev. A 79, 022504 (2009). 10.1103/PhysRevA.79.022504
13. S. Sharma, J. K. Dewhurst, N. N. Lathiotakis, and E. Gross, Phys. Rev. B 78, 201103 (R) (2008). 10.1103/PhysRevB.78.201103
14. M. A. Buijse and E. J. Baerends, Mol. Phys. 100, 401 (2002). 10.1080/00268970110070243 (Pubitemid 35445878)
15. S. Goedecker and C. J. Umrigar, Phys. Rev. Lett. 81, 866 (1998). 10.1103/PhysRevLett.81.866
16. O. Gritsenko, K. Pernal, and E. J. Baerends, J. Chem. Phys. 122, 204102 (2005). 10.1063/1.1906203 (Pubitemid 40858465)
17. T. L. Gilbert, Phys. Rev. B 12, 2111 (1975). 10.1103/PhysRevB.12.2111
18. P. Leiva and M. Piris, J. Chem. Phys. 123, 214102 (2005). 10.1063/1.2135289 (Pubitemid 41779766)
19. P. Leiva and M. Piris, J. Mol. Struct.: THEOCHEM 770, 45 (2006). 10.1016/j.theochem.2006.05.001
20. N. N. Lathiotakis and M. A. L. Marques, J. Chem. Phys. 128, 184103 (2008). 10.1063/1.2899328 (Pubitemid 351707225)
21. D. R. Rohr, K. Pernal, O. V. Gritsenko, and E. J. Baerends, J. Chem. Phys. 129, 164105 (2008). 10.1063/1.2998201
22. N. N. Lathiotakis, S. Sharma, J. K. Dewhurst, F. Eich, M. A. L. Marques, and E. K. U. Gross, Phys. Rev. A 79, 040501(R) (2009). 10.1103/PhysRevA.79. 040501
23. A. J. Coleman, Rev. Mod. Phys. 35, 668 (1963). 10.1103/RevModPhys.35.668
24. A. M. K. Mller, Phys. Lett. 105A, 446 (1984). 10.1016/0375-9601(84)91034- X
25. M. Piris, Int. J. Quantum Chem. 106, 1093 (2006). 10.1002/qua.20858
26. N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, Phys. Rev. B 75, 195120 (2007). 10.1103/PhysRevB.75.195120
27. M. A. L. Marques and N. N. Lathiotakis, Phys. Rev. A 77, 032509 (2008). 10.1103/PhysRevA.77.032509 (Pubitemid 351456962)
28. V. N. Staroverov and G. E. Scuseria, J. Chem. Phys. 117, 2489 (2002). 10.1063/1.1491395 (Pubitemid 34945433)
29. J. M. Herbert and J. E. Harriman, Chem. Phys. Lett. 382, 142 (2003). 10.1016/j.cplett.2003.10.057
30. R. L. Frank, E. H. Lieb, R. Seiringer, and H. Siedentop, Phys. Rev. A 76, 052517 (2007). 10.1103/PhysRevA.76.052517 (Pubitemid 350198396)
31. N. N. Lathiotakis, N. Helbig, A. Zacarias, and E. K. U. Gross, J. Chem. Phys. 130, 064109 (2009). 10.1063/1.3073053
32. N. N. Lathiotakis, N. Helbig, and E. K. U. Gross, Phys. Rev. A 72, 030501 (2005). 10.1103/PhysRevA.72.030501 (Pubitemid 41776436)
33. P. Lwdin, Phys. Rev. 97, 1474 (1955). 10.1103/PhysRev.97.1474
34. M. Piris, J. M. Matxain, X. Lopez, and J. M. Ugalde, J. Chem. Phys. 131, 021102 (2009). 10.1063/1.3180958
35. M. Piris, J. M. Matxain, X. Lopez, and J. M. Ugalde, J. Chem. Phys. 132, 031103 (2010). 10.1063/1.3298694
36. N. N. Lathiotakis, S. Sharma, N. Helbig, J. K. Dewhurst, M. A. L. Marques, F. Eich, T. Baldseifen, A. Zacarias, and E. K. U. Gross, Z. Phys. Chem. 224, 467 (2010). 10.1524/zpch.2010.6118
37. N. N. Lathiotakis, N. I. Gidopoulos, and N. Helbig, J. Chem. Phys. 132, 084105 (2010). 10.1063/1.3324699
38. R. J. Buenker, Studies in Physical and Theoretical Chemistry, Current Aspects of Quantum Chemistry, Vol. 2, edited by, R. Carbo, (Elsevier, Amsterdam, 1981), p. 17.
39. R. J. Buenker and R. A. Phillips, Journal of Molecular Structure (Theochem) 123, 291 (1985). 10.1016/0166-1280(85)80172-X
40. D. R. Rohr, J. Toulouse, and K. Pernal, Phys. Rev. A 82, 052502 (2010). 10.1103/PhysRevA.82.052502
41. M. Piris, X. Lopez, F. Ruiperez, J. M. Matxain, and J. M. Ugalde, J. Chem. Phys. 134, 164102 (2011). 10.1063/1.3582792
42. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, M. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc.540141112