Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energies

Journal of Physical Chemistry A

Volumn 111, Issue 26, 2007, Pages 5712-5719

  Witek, Henryk A ^a   Köhler, Christof ^b   Frauenheim, Thomas ^b   Morokuma, Keiji ^c   Elstner, Marcus ^d  

^a NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

^b UNIVERSITY OF BREMEN   (Germany)

^c KYOTO UNIVERSITY   (Japan)

^d TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DENSITY; DENSITY FUNCTIONAL THEORY; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON ENERGY LEVELS; MOLECULAR ORBITALS; PARAMETER ESTIMATION; RELATIVITY; WAVE FUNCTIONS;

HUBBARD PARAMETERS; ORBITAL ENERGIES; RELATIVISTIC PARAMETRIZATION;

ATOMS;

CARBON; GERMANIUM;

CHEMICAL MODEL; CHEMISTRY; CONFERENCE PAPER; ELECTRON; PHYSICAL CHEMISTRY;

CARBON; CHEMISTRY, PHYSICAL; ELECTRONS; GERMANIUM; MODELS, CHEMICAL;

EID: 34547401571     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp070786o     Document Type: Conference Paper

References (47)

1. Slater, J.; Koster, G. Phys. Rev. 1954, 94, 1498.
2. Kohn, W.; Sham, L. Phys. Rev. 1965, 140, A1133.
3. Hohenberg P.; Kohn, W. Phys. Rev. 1964, 136, B864.
4. Eschrig, H. The Fundamentals of Density Functional Theory; Gutenbergplatz: Leipzig, Germany, 2003.
5. Bieger, W.; Seifert, G.; Eschrig, H.; Grossmann, G. Z. Phys. Chem. (Leipzig) 1985, 266, 751.
6. Seifert, G.; Eschrig, H.; Bieger, W. Z. Phys. Chemie (Leipzig) 1986, 267, 529.
7. Blaudeck, P.; Frauenheim, T.; Porezag, D.; Seifert, G.; Fromm, E. J. Phys. 1992, 4, 6389.
8. Porezag, D.; Frauenheim, T.; Köhler, T.; Seifert, G.; Kaschner, R. Phys. Rev. B 1995, 51, 12947.
9. Harris, J. Phys. Rev. B 1985, 31, 1770.
10. Foulkes, W.; Haydock, R. Phys. Rev. B 1989, 39, 12520.
11. Elstner, M. et al., Phys. Rev. B 1998, 58, 1160.
12. Krüger, T.; Elstner, M.; Schiffeis, P.; Frauenheim, T. J. Chem. Phys. 2005, 122, 114110.
13. Molepsza, E.; Witek, H.; Morokuma, K. Chem. Phys. Lett. 2005, 412, 237.
14. Witek, H.; Irle, S.; Morokuma, K. J. Chem. Phys. 2004, 121, 5163.
15. Witek, H.; Morokuma, K. J. Comput. Chem. 2004, 25, 1858.
16. Köhler, C.; Seifert, G.; Frauenheim, T. Chem. Phys. 2005, 309, 23.
17. Frauenheim, T;. et al. Phys. Stat Sol. B 2000, 217, 41.
18. http://www.dftb.org.
19. Hourahine, B.; Sanna, S.; Aradi, B.; Köhler, C.; Frauenheim, T. Physica B 2006, 376, 512.
20. Heera, V.; Seifert, G.; Zeische, P. J. Phys. B 1984, 17, 519.
21. Desclaux, J. Comp. Phys. Commun. 1969, 1., 216.
22. Desclaux, J. Comp. Phys. Commun. 1975, 9, 31.
23. Slater, J. Phys. Rev. 1951, 81, 385.
24. Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
25. Perdew, J.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396.
26. MacDonald, A.; Vosko, S. J. Phys. C 1979, 12, 2977.
27. Engel, E.; Keller, S.; Facco Bonetti, A.; Müller, H.; Dreizler, R. Phys. Rev. A 1995, 52, 2750.
28. Engel, E.; Keller, S.; Dreizler, R. Phys. Rev. A 1996, 53, 1367.
29. Mayer, M.; Häberlen, O.; Rösch, N. Phys. Rev. A 1996, 54, 4775.
30. van Wüllen, C. J. Comput. Chem. 2002, 23, 779.
31. Eschrig, H. Optimized LCAO Method and the Electronic Structure of Extended Systems; Springer: Berlin, 1989.
32. Nikolsky, K. Z. Phys. 1930, 62, 677.
33. Postepska, I. Acta Phys. Pol. 1935, 4, 269.
34. Klein, O. Z Phys. 1929, 53, 157.
35. Eschrig, H.; Richter, M.; Opahle, I. Relativistic solid state calculations. In Relativistic Electronic Structure Theory, Part 2: Applications; Schwerdtfeger, P., Ed.; Elsevier: Amsterdam, 2004.
36. Plesset, M. Phys. Rev. 1932, 41, 278.
37. Rose M.; Newton, R. Phys. Rev. 1951, 82, 470.
38. Woods, R.; Saxon, D. Phys. Rev. 1954, 95, 577.
39. Kennedy, P. J. Phys. A 2002, 35, 689.
40. Eschrig H.; Bergert, I. Phys. Stat. Sol. B 1978, 90, 621.
41. Ciftci, H.; Hall, R.; Saad, N. Phys. Rev. A 2005, 72, 022101.
42. Bose, S.; Schulze-Halberg, A.; Singh, M. Phys. Lett. A 2001, 287, 321.
43. Micu, L. Mod. Phys. Lett. A 2003, 18, 2895.
44. Desclaux, J.; Mayers, D.; O'Brien, F. J. Phys. B 1971, 4, 631.
45. Zabloudil, J.; Hammerling, R.; Szunyogh, L.; Weinberger, P. Electron scattering in solid matter; Springer: Berlin, 2005.
46. Mayers, D.; O'Brien, F. J. Phys. B 1968, 1, 145.
47. Liberman, D.; Waber, J.; Cromer, D. Phys. Rev. 1965, 137, A27.