A comparative study of Kohn-Sham, Brueckner and Hartree-Fock orbitals

Chemical Physics Letters

Volumn 389, Issue 4-6, 2004, Pages 393-399

  Jankowski, K ^a   Nowakowski, K ^a   Wasilewski, J ^a  

^a NICOLAUS COPERNICUS UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CLUSTER ANALYSIS; CORRELATION ANALYSIS; ELECTRIC POTENTIAL; ELECTRON TRANSPORT; HYBRIDIZATION; MOLECULAR DYNAMICS;

EID: 2342433896     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.03.114     Document Type: Article

References (32)

1. Hohenberg P., Kohn W. Phys. Rev. 136:1964;B864
2. Dreizler R.M., Gross E.K.U. Density Functional Theory - An Approach to the Quantum Many-Body Problem. 1990;Springer, Berlin
3. Koch W., Holdhausen M.C. Chemists Guide to Density Functional Theory. 2000;Wiley, New York
4. Davidson E.R., Hagstrom S.A., Chakravorty S.J., Umar V.M., Froese Fischer C. Phys. Rev. A. 44:1991;7071
5. Chakravorty S.J., Davidson E.R. J. Phys. Chem. 100:1996;6167
6. Andrae D., Brodbeck R., Hinze J. Int. J. Quantum Chem. 82:2001;227
7. Grabowski I., Hirata S., Ivanov S., Bartlett R.J. J. Chem. Phys. 116:2002;4415
8. Goedecker S., Umrigar C.J. Cioslowski J., Szarecka A. Many-Electron Densities and Reduced Density Matrices. 2000;Kluwer Academic Publishers, Dordrecht
9. Warken M. Chem. Phys. Lett. 237:1995;256
10. Jankowski K., Meissner L., Rubiniec K. Int. J. Quantum Chem. 67:1998;239
11. Hupp T., Engels G.B., Dala Sala F., Görling A. Chem. Phys. Lett. 360:2002;175
12. Scuseria G.E. Int. J. Quantum Chem. 55:1995;165
13. Handy N.C., Pople J.A., Head-Gordon M., Raghavachari K., Trucks G.W. Chem. Phys. Lett. 164:1989;185
14. Nesbet R.K. J. Phys. B. 29:1996;L173
15. Lindgren I., Salomonson S. Int. J. Quantum Chem. 90:2002;294
16. Heßelmann A., Jansen G. J. Chem. Phys. 112:2000;6949
17. Heßelmann A., Jansen G. Chem. Phys. Lett. 357:2002;464
18. Jankowski K., Rubiniec K., Wasilewski J. Chem. Phys. Lett. 343:2001;365
19. Jankowski K. Int. J. Quantum Chem. 10:1976;683
20. García de la Vega J.M., Fernández J., Fernández- Alonso J.I. J. Mol. Struc. 184:1989;1
21. Frisch M.J., et al. GAUSSIAN-98: Revision A.7. 1998;Gaussian, Inc. Pittsburgh, PA
22. Slater J.C. The Self-Consistent Field for Molecules and Solids. vol. 4:1974;McGraw-Hill, New York
23. Vosko S.H., Wilk L., Nusair M. Can. J. Phys. 58:1980;1200
24. Perdew J.P., Zunger A. Phys. Rev. B. 23:1981;5048
25. Becke A.D. Phys. Rev. A. 38:1988;3098
26. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785
27. Perdew J.P. Phys. Rev. B. 33:1986;8822
28. Perdew J.P. Ziesche P., Eschrig H. Electronic Structure of Solids'91. 1991;Akademie Verlag, Berlin
29. Gill P.M.W. Mol. Phys. 89:1996;433
30. Becke A.D. J. Chem. Phys. 98:1993;5648
31. Huber K.P., Herzberg G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Moecules. 1979;van Nostrand-Reinhold, New York
32. Olsen J., Christiansen O., Koch H., Jørgensen P. J. Chem. Phys. 105:1996;5082