Ab initio density functional theory for spin-polarized systems

Chemical Physics Letters

Volumn 427, Issue 4-6, 2006, Pages 466-471

  Bokhan, Denis ^a   Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

PERTURBATION TECHNIQUES; POLARIZATION; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY; OPEN-SHELL SYSTEM; PERTURBATION THEORY; SPIN-POLARIZED SYSTEM;

ELECTRON ENERGY LEVELS;

EID: 33746934217     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2006.07.020     Document Type: Article

References (21)

1. Hohenberg P., and Kohn W. Phys. Rev. 136 (1964) B864
2. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) A1133
3. Sharp R.T., and Horton G.K. Phys. Rev. 90 (1953) 317
4. Talman J.D., and Shadwick W.F. Phys. Rev. A 14 (1976) 36
5. Gorling A., and Levy M. Int. J. Quantum Chem. Symp. 29 (1995) 93
6. Bartlett R.J., Grabowski I., Hirata S., and Ivanov S. J. Chem. Phys. 122 (2005) 034104
7. Grabowski I., Hirata S., Ivanov S., and Bartlett R.J. J. Chem. Phys. 116 (2002) 4415
8. Jiang H., and Engel E. J. Chem. Phys. 123 (2005) 224102
9. Widmark P.O., Persson B.J., and Roos B. Theor. Chim. Acta 79 (1991) 419
10. Bartlett R.J., Lotrich V., and Schweigert I. J. Chem. Phys. 123 (2005) 062205
11. Colle R., and Nesbet R.K. J. Phys. B 34 (2001) 2475
12. Slater J.C. Phys. Rev. 81 (1951) 385
13. http://webbook.nist.gov.
14. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
15. Raghvachari K., Trucks G.W., Pople J.A., and Head-Gordon M. Chem. Phys. Lett. 157 (1989) 479
16. Bokhan D., Schweigert I.V., and Bartlett R.J. Mol. Phys. 103 (2005) 2299
17. Tozer D.J., and Handy N.C. J. Chem. Phys. 108 (1998) 2545
18. Perdew J.P., Parr R.G., Levy M., and Balduz Jr. J.L. Phys. Rev. Lett. 49 (1982) 1691
19. Filippi C., Umrigar C.J., and Gonze X. Phys. Rev. A 54 (1996) 4810
20. Balkova A., and Bartlett R.J. J. Chem. Phys. 102 (1995) 7116
21. Bauschliher Jr. Ch.W., and Taylor P.R. J. Chem. Phys. 86 (1987) 2844