Excitation energies from time-dependent density functional theory using exact and approximate potentials

International Journal of Quantum Chemistry

Volumn 80, Issue 4-5, 2000, Pages 534-554

  Petersilka, M ^a   Gross, E K U ^a   Burke, Kieron ^b  

^a UNIVERSITY OF WÜRZBURG   (Germany)

^b RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; BERYLLIUM; CORRELATION METHODS; GROUND STATE; HELIUM; CHEMICAL ACTIVATION; ELECTRODES; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; GENETIC ALGORITHMS; GOLD; GREEN'S FUNCTION; IONIZATION; MONTE CARLO METHODS; PERTURBATION TECHNIQUES; PHOTONS; SPECTROSCOPY;

DENSITY FUNCTIONAL THEORY; RYDBERG STATES;

QUANTUM THEORY; PROBABILITY DENSITY FUNCTION;

EIREV; ELECTRON PROPAGATOR METHODS; ELECTRONIC SPINS; FLOQUET EXPANSION; IONIZATION ENERGIES; LOCAL DENSITY APPROXIMATION; MOLECULAR SPECTRA; PHOTON-STIMULATED FIELD EMISSION; TIME-DEPENDENT DENSITY FUNCTIONAL THEORY; TRANSFER MATRIX;

EID: 0034323791     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/1097-461X(2000)80:4/5<534::AID-QUA3>3.0.CO;2-V     Document Type: Article

References (58)

1. Hohenberg, P.; Kohn, W. Phys Rev 1964, 136, B864.
2. Gunnarsson, O.; Lundqvist, B. I. Phys Rev B 1976, 13, 4274.
3. Ziegler, T.; Rauk, A.; Baerends, E. J. Theoret Chim Acta 1977, 43, 261.
4. von Barth, U. Phys Rev A 1979, 20, 1693.
5. Theophilou, A. J Phys C 1979, 12, 5419.
6. Kohn, W. Phys Rev A 1986, 34, 5419.
7. Gross, E. K. U.; Oliveira, L. N.; Kohn, W. Phys Rev A 1988, 37, 2805.
8. Gross, E. K. U.; Oliveira, L. N.; Kohn, W. Phys Rev A 1988, 37, 2809.
9. Oliveira, L. N.; Gross, E. K. U.; Kohn, W. Phys Rev A 1988, 37, 2821.
10. Nagy, A. Phys Rev A 1990, 42, 4388.
11. Nagy, A. J Quantum Chem Symp 1995, 29, 297.
12. Levy, M. Phys Rev A 1995, 52, R4313.
13. Görling, A. Phys Rev A 1996, 54, 3912.
14. Petersilka, M.; Gossmann, U. J.; Gross, E. K. U. Phys Rev Lett 1996, 76, 1212.
15. Runge, E.; Gross, E. K. U. Phys Rev Lett 1984, 52, 997.
16. Petersilka, M.; Gross, E. K. U. Int J Quantum Chem 1996, 60, 181.
17. Bauernschmitt, R.; Ahlrichs, R. Chem Phys Lett 1996, 256, 454.
18. Casida, M. E. in Recent Developments and Applications in Density Functional Theory; Seminario, J. M., Ed.; Elsevier: Amsterdam, 1996.
19. Bauernschmitt, R.; Hauser, M.; Treutler, O.; Ahlrichs, R. Chem Phys Lett 1997, 264, 573.
20. Grabo, T. Ph. D. Thesis, Universität Würzburg, 1997.
21. van Gisbergen, S. J. A.; Kootstra, F.; Schipper, P. R. T.; Gritsenko, O. V.; Snijders, J. G.; Baerends, E. J. Phys Rev A 1998, 57, 2556.
22. Casida, M. E.; Casida, K. C.; Salahub, D. R. Int J Quant Chem 1998, 70, 933.
23. Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J Chem Phys 1998, 108, 4439.
24. Grabo, T.; Petersilka, M.; Gross, E. K. U. Phys Rev A 1999.
25. Sundholm, D. Chem Phys Lett 1999, 302, 480.
26. Perdew, J. P.; Zunger, A. Phys Rev B 1981, 23, 5048.
27. Krieger, J. B.; Li, Y.; Iafrate, G. J. Phys Lett A 1990, 146, 256.
28. Krieger, J. B.; Li, Y.; Iafrate, G. J. Phys Rev A 1992, 45, 101.
29. Krieger, J. B.; Li, Y.; Iafrate, G. J. Phys Rev A 1992, 46, 5453.
30. Krieger, J. B.; Li, Y.; Iafrate, G. J. in Density Functional Theory, Vol. 337; NATO ASI Series B; Gross, E. K. U.; Dreizler, R. M., Eds.; Plenum: New York, 1995; p. 191.
31. Chen, J.; Krieger, J. B.; Li, Y.; Iafrate, G. J. Phys Rev A 1996, 54, 3939.
32. Fetter, A. L.; Walecka, J. D. Quantum Theory of Many-Particle Systems; McGraw-Hill: New York, 1971.
33. Liu, K. L.; Vosko, S. H. Can J Phys 1989, 67, 1015.
34. Gross, E. K. U.; Dobson, J. F.; Petersilka, M. in Density Functional Theory II, Vol. 181; Topics in Current Chemistry; Nalewajski, R. F., Ed.; Springer: Berlin, 1996; p. 81.
35. Gross, E. K. U.; Kohn, W. Adv Quant Chem 1990, 21, 255.
36. Görling, A.; Levy, M. Phys Rev B 1993, 47, 13105.
37. Sharp, R. T.; Horton, G. K. Phys Rev 1953, 90, 317.
38. Talman, J. D.; Shadwick, W. F. Phys Rev A 1976, 14, 36.
39. Ullrich, C. A.; Gossmann, U. J.; Gross, E. K. U. Phys Rev Lett 1995, 74, 872.
40. van Leeuwen, R. Phys Rev Lett 1998, 80, 1280.
41. Petersilka, M.; Gossmann, U.; Gross, E. K. U. in Electronic Density Functional Theory: Recent Progress and New Directions; Vignale, G.; Dobson, J. F.; Das, M. P., Eds.; Plenum: New York, 1988; p. 177.
42. Grabo, T.; Kreibich, T.; Kurth, S.; Gross, E. K. U. in Strong Coulomb Correlations in Electronic Structure: Beyond the Local Density Approximation; Anisimov, V. I., Ed.; Gordon and Breach: Tokyo, 1998.
43. Gross, E. K. U.; Dobson, J. F.; Petersilka, M. Topics Curr Chem 1996, 181, 81.
44. Chernysheva, L. V.; Cherepkov, N. A.; Radojević, V. Comput Phys Commun 1976, 11, 57.
45. Umrigar, C. J.; Gonze, X. Phys Rev A 1994, 50, 3827.
46. Kono, A.; Hattori, S. Phys Rev A 1984, 29, 2981.
47. Savin, A.; Umrigar, C. J.; Gonze, X. Chem Phys Lett 1998, 288, 391.
48. Burke, K.; Petersilka, M.; Gross, E. K. U. in Recent Advances in Density Functional Methods, Vol. III; Fantucci, P.; Bencini, A., Eds.; World Scientific, 2000.
49. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
50. Engel, E.; Chevary, J. A.; Macdonald, L. D.; Vosko, S. H. Z Phys D 1992, 23, 7.
51. Almbladh, C. O.; von Barth, U. Phys Rev B 1985, 31, 3231.
52. Zülicke, L. Quantenchemie; Hüthig: Heidelberg, 1985, Vol. 2.
53. Graham, R. L.; Yeager, D. L.; Olsen, J.; Jørgensen, P.; Harrison, R.; Zarrabian, S.; Bartlett, R. J Chem Phys 1986, 85, 6544.
54. Umrigar, C. J.; Gonze, X. a preliminary version was published in High Performance Computing and Its Application to the Physical Sciences; Proceedings of the Mardi Gras'93 Conference; Browne, D. A.; et al., Eds.; World Scientific: Singapore, 1993 (unpublished).
55. Bashkin, S.; Stoner, Jr., J. A. Atomic Energy Levels and Grotrian Diagrams I; North-Holland: Amsterdam, 1975.
56. Filippi, C.; Gonze, X.; Umrigar, C. J. in Recent Developments and Applications of Density Functional Theory; Seminario, J. M., Ed.; Elsevier: Amsterdam, 1996.
57. Gonze, X.; Scheffler, M. Phys Rev Lett 1999, 82, 4416.
58. Levine, Z. H.; Allan, D. C. Phys Rev Lett 1989, 63, 1719.