Journal of Chemical Physics
Feedback | Help | Exit
The Journal of Chemical Physics
   
 
 
 
Previous Article
Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz
Spin-orbit splittings for 2 states are calculated within coupled-cluster (CC) theory via first-order degenerate perturbation theory. Using the equation-of-motion CC variant for ionization potentials (...
Next Article
Optical absorption of small silver clusters: Agn, (n=4–22)
We present a joint theoretical and experimental investigation of the absorption spectra of silver clusters Agn (4n22). The experimental spectra of clusters isolated in an Ar matrix are compared with ...

Magnetic exchange couplings from noncollinear spin density functional perturbation theory

J. Chem. Phys. 129, 194107 (2008); doi:10.1063/1.3013602

Published 19 November 2008

You are logged in to this journal.

Juan E. Peralta and Veronica Barone
Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48859, USA
We propose a method for the evaluation of magnetic exchange couplings based on noncollinear spin density functional calculations. The method employs the second derivative of the total Kohn–Sham energy of a single reference state, in contrast to approximations based on Kohn–Sham total energy differences. The advantage of our approach is twofold: It provides a physically motivated picture of the transition from a low-spin to a high-spin state, and it utilizes a perturbation scheme for the evaluation of magnetic exchange couplings. The latter simplifies the way these parameters are predicted using first principles: It avoids the nontrivial search for different spin states that needs to be carried out in energy difference methods, and it opens the possibility of “black-boxifying” the extraction of exchange couplings from density functional theory calculations. We present proof of concept calculations of magnetic exchange couplings in the H–He–H model system and in an oxovanadium bimetallic complex where the results can be intuitively rationalized. ©2008 American Institute of Physics
History: Received 10 September 2008; accepted 15 October 2008; published 19 November 2008
Permalink: http://link.aip.org/link/?JCPSA6/129/194107/1
FULL TEXT OPTIONS   (FREE)
Download HTML Download Sectioned HTML Download PDF (238 kB) View Cart

KEYWORDS and PACS

Keywords
PACS
  • 71.45.Gm
    Exchange, correlation, dielectric and magnetic response functions, plasmons
  • 71.15.Nc
    Total energy and cohesive energy calculations (condensed matter)
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • YEAR: 2008

RELATED DATABASES

Web of Science

View this record in Web of Science

View Web of Science related articles

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (52)
View in Separate Window/Tab
  1. L. Noodleman, J. Chem. Phys. 74, 5737 (1981).
  2. E. Ruiz, P. Alemany, S. Alvarez, and J. Cano, J. Am. Chem. Soc. 119, 1297 (1997). [ISI] [ChemPort]
  3. J. Kortus, M. R. Pederson, T. Baruah, N. Bernstein, and C. S. Hellberg, Polyhedron 22, 1871 (2003).
  4. G. Christou, D. Gatteschi, D. N. Hendrickson, and R. Sessoli, MRS Bull. 25, 66 (2000). [Inspec] [ISI] [ChemPort]
  5. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
  6. U. von Barth and L. Hedin, J. Phys. C 5, 1629 (1972).
  7. J. Kortus, C. S. Hellberg, and M. R. Pederson, Phys. Rev. Lett. 86, 3400 (2001). [MEDLINE]
  8. J. Ribas-Arino, T. Baruah, and M. R. Pederson, J. Chem. Phys. 123, 044303 (2005). [MEDLINE]
  9. L. Noodleman and D. A. Case, Adv. Inorg. Chem. 38, 423 (1992).
  10. L. Noodleman and E. R. Davidson, Chem. Phys. 109, 131 (1986). [ISI]
  11. E. Ruiz, J. Cano, S. Alvarez, and P. Alemany, J. Comput. Chem. 20, 1391 (1999). [Inspec] [ISI] [ChemPort]
  12. L. Noodleman, J. G. Norman, J. H. Osborne, A. Aizman, and D. A. Case, J. Am. Chem. Soc. 107, 3418 (1985). [Inspec] [ISI] [ChemPort]
  13. E. Ruiz, A. Rodriguez-Fortea, J. Cano, S. Alvarez, and P. Alemany, J. Comput. Chem. 24, 982 (2003). [ISI] [MEDLINE]
  14. M. Nishino, S. Yamanaka, Y. Yoshioka, and K. Yamaguchi, J. Phys. Chem. A 101, 705 (1997). [ISI] [ChemPort]
  15. I. Rudra, Q. Wu, and T. Van Voorhis, J. Chem. Phys. 124, 024103 (2006). [MEDLINE]
  16. I. Rudra, Q. Wu, and T. Van Voorhis, Inorg. Chem. 46, 10539 (2007). [MEDLINE] [ChemPort]
  17. D. Dai and M. -H. Whangbo, J. Chem. Phys. 114, 2887 (2001). [ISI] [ChemPort]
  18. A. E. Clark and E. R. Davidson, J. Chem. Phys. 115, 7382 (2001).
  19. E. R. Davidson and A. E. Clark, J. Phys. Chem. A 106, 7456 (2002). [Inspec] [ISI]
  20. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
  21. A. I. Liechtenstein, M. I. Katsnelson, V. P. Antropov, and V. A. Gubanov, J. Magn. Magn. Mater. 67, 65 (1987). [Inspec]
  22. J. Kübler, K. -H. Höck, J. Sticht, and A. R. Williams, J. Phys. F: Met. Phys. 18, 469 (1988).
  23. L. Nordström and D. J. Singh, Phys. Rev. Lett. 76, 4420 (1996). [MEDLINE]
  24. T. Oda, A. Pasquarello, and R. Car, Phys. Rev. Lett. 80, 3622 (1998).
  25. P. Kurz, F. Förster, L. Nordström, G. Bihlmayer, and S. Blügel, Phys. Rev. B 69, 024415 (2004). [ISI]
  26. S. Yamanaka, D. Yamaki, Y. Shigeta, H. Nagao, Y. Yoshioka, N. Suzuki, and K. Yamaguchi, Int. J. Quantum Chem. 80, 664 (2000). [Inspec] [ISI] [ChemPort]
  27. P. H. Dederichs, S. Blügel, R. Zeller, and H. Akai, Phys. Rev. Lett. 53, 2512 (1984).
  28. J. Sticht, K. -H. Höck, and J. Kübler, J. Phys.: Condens. Matter 1, 8155 (1989). [ISI]
  29. L. M. Sandratskii, Adv. Phys. 1, 47 (1998).
  30. J. E. Peralta, G. E. Scuseria, and M. J. Frisch, Phys. Rev. B 75, 125119 (2007).
  31. N. R. M. Mayer and S. Kruger, J. Chem. Phys. 115, 4411 (2001). [ISI] [ChemPort]
  32. J. E. Peralta and G. E. Scuseria, J. Chem. Phys. 120, 5875 (2004). [ISI] [MEDLINE]
  33. F. Wang and T. Ziegler, J. Chem. Phys. 121, 12191 (2004). [MEDLINE]
  34. I. Malkin, O. L. Malkina, V. G. Malkin, and M. Kaupp, J. Chem. Phys. 123, 244103 (2005). [MEDLINE]
  35. M. K. Armbruster, F. Weigend, C. van Wüllen, and W. Klopper, Phys. Chem. Chem. Phys. 10, 1748 (2008). [MEDLINE]
  36. P. -O. Löwdin, J. Chem. Phys. 18, 365 (1950).
  37. E. Ruiz, J. Cirera, and S. Alvarez, Coord. Chem. Rev. 249, 2649 (2005).
  38. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN development version, Revision F.02, Gaussian, Inc., Wallingford, CT, 2006.
  39. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
  40. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980). [Inspec] [ISI] [ChemPort]
  41. A. Becke, Phys. Rev. A 38, 3098 (1988). [MEDLINE]
  42. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). [MEDLINE]
  43. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). [ChemPort]
  44. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Chem. Phys. 98, 11623 (1994)
    45. see also R. H. Hertwig and W. Koch, Chem. Phys. Lett. 268, 345 (1997).
  45. Y. Sun, M. Melchior, D. A. Summers, R. C. Thompson, S. J. Rettig, and C. Orvig, Inorg. Chem. 37, 3119 (1998).
  46. A. Schafer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
  47. A. Schafer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
  48. D. J. Feller, J. Comput. Chem. 17, 1571 (1996). [Inspec] [ISI] [ChemPort]
  49. E. Ruiz, A. Rodriguez-Fortea, J. Tercero, T. Cauchy, and C. Massobrio, J. Chem. Phys. 123, 074102 (2005). [MEDLINE]
  50. P. Kurz, G. Bihlmayer, K. Hirai, and S. Blügel, Phys. Rev. Lett. 86, 1106 (2001). [MEDLINE]
  51. P. Novak, I. Chaplygin, G. Seifert, S. Gemming, and R. Laskowski, Comput. Mater. Sci. 44, 79 (2008). [ChemPort]
  52. R. L. Martin and F. Illas, Phys. Rev. Lett. 79, 1539 (1997). [ISI] [ChemPort]

Copyright © American Institute of Physics