Turbo charging time-dependent density-functional theory with Lanczos chains

Journal of Chemical Physics

Volumn 128, Issue 15, 2008, Pages

  Rocca, Dario ^a,b,e   Gebauer, Ralph ^b,c   Saad, Yousef ^d   Baroni, Stefano ^a,b  

^a SISSA   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

^c ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^d UNIVERSITY OF MINNESOTA   (United States)

^e UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FULLERENES; GRID COMPUTING; GROUND STATE; ITERATIVE METHODS; NUMERICAL METHODS;

DENSITY MATRICES; KOHN-SHAM ORBITALS; LIOUVILLIAN SUPEROPERATOR;

DENSITY FUNCTIONAL THEORY;

EID: 42449114107     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2899649     Document Type: Article

References (64)

1. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
2. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. 74, 601 (2002).
3. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
4. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
5. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. 256, 454 (1996).
6. M. E. Casida, in Recent Advances in Density Functional Methods, Part I, edited by, D. P. Chong, (World Scientific, Singapore, 1995), p. 155.
7. D. J. Thouless, Nucl. Phys. 21, 225 (1960).
8. A. D. McLachlan and M. A. Ball, Rev. Mod. Phys. 36, 844 (1964).
9. J. Olsen, H. J. A. Jensen, and P. Jørgensen, J. Comput. Phys. 74, 265 (1988).
10. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 109, 8218 (1998).
11. I. Tamm, J. Phys. (Moscow) 9, 449 (1945).
12. S. M. Dancoff, Phys. Rev. 78, 382 (1950).
13. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999).
14. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987).
15. X. Gonze, Phys. Rev. A 52, 1096 (1995).
16. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001).
17. F. Furche, J. Chem. Phys. 114, 5982 (2001); F. Furche, personal communication (2007).
18. J. Hutter, J. Chem. Phys. 118, 3928 (2003).
19. J. R. Chelikowsky, Y. Saad, and I. Vasiliev, Time-Dependent Density Functional Theory, Lecture Notes in Physics Vol. 706 (Springer-Verlag, Berlin, Heidelberg, 2006), Chap., pp. 259-269.
20. F. Furche and D. Rappoport, in Computational Photochemistry, Theoretical and Computational Chemistry Vol. 16, edited by, M. Olivucci, (Elsevier Science, Amsterdam, 2005), Chap., pp. 93-128.
21. M. Petersilka, U. J. Gossmann, and E. K. U. Gross, Phys. Rev. Lett. 76, 1212 (1996).
22. K. Yabana and G. F. Bertsch, Phys. Rev. B 54, 4484 (1996).
23. M. A. L. Marques, A. Castro, G. F. Bertsch, and A. Rubio, Comput. Phys. Commun. 151, 60 (2003).
24. X. Qian, J. Li, X. Lin, and S. Yip, Phys. Rev. B 73, 035408 (2006).
25. B. Walker and R. Gebauer, J. Chem. Phys. 127, 164106 (2007).
26. B. Walker, A. M. Saitta, R. Gebauer, and S. Baroni, Phys. Rev. Lett. 96, 113001 (2006).
27. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).
28. E. Tsiper, J. Phys. B 34, L401 (2001).
29. C. Ochsenfeld and M. Head-Gordon, Chem. Phys. Lett. 270, 399 (1997).
30. Y. Saad, Iterative Methods for Sparse Linear Systems, 2nd ed. (SIAM, Philadelphia, 2003).
31. R. Haydock, V. Heine, and M. J. Kelly, J. Phys. C 5, 2845 (1972).
32. R. Haydock, V. Heine, and M. J. Kelly, J. Phys. C 8, 2591 (1975).
33. D. W. Bullet, R. Haydock, V. Heine, and M. Kelly, Solid State Physics (Academic, New York, 1980), Vol. 35.
34. G. Grosso and G. P. Parravivicini, Adv. Chem. Phys. 62, 133 (1985).
35. G. H. Golub and C. F. V. Loan, Matrix Computations, 3rd ed. (Johns Hopkins University Press, Baltimore, MD, 1996).
36. Y. Saad, Iterative Methods for Sparse Linear Systems, 2nd ed. (SIAM, Philadelphia, 2003), p. 185.
37. Y. Saad, Proceedings of the International Symposium MTNS-89, edited by, M. A. Kaashoek, J. H. van Schuppen, and, A. C. Ran, (Birkhauser, Boston, 1990), Vol. 3, pp. 401-410.
38. P. Feldmann and R. W. Freund, EURO-DAC '94: Proceedings of the Conference on European Design Automation (IEEE Computer Society Press, Los Alamitos, 1994), pp. 170-175.
39. E. J. Grimme, D. C. Sorensen, and P. Van Dooren, Numer. Algorithms 12, 1 (1996).
40. K. Yabana and G. F. Bertsch, Int. J. Quantum Chem. 75, 55 (1999).
41. QUANTUM ESPRESSO is a community project for high-quality quantum-simulation software, based on density-functional theory, coordinated by Paolo Giannozzi. See http://www.quantum-espresso.org and http://www.pwscf.org.
42. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
43. Ultrasoft pseudopotentials are taken from the public QUANTUM ESPRESSO pseudopotential library. Pseudopotential files can be downloaded from URL http://www.pwscf.org/pseudo/1.3/UPF/xxx, where xxx = C.pbe-rrkjus.UPF, H.pbe-rrkjus.UPF, C.pw91-van_ak.UPF, H.pw91-van_ak.UPF, Mg.pw91-np-van.UPF.N. pw91-van_ak.UPF.o.pw91-van_ak.UPF.
44. E. E. Koch and A. Otto, Chem. Phys. Lett. 12, 476 (1972).
45. A. R. A. Castro and M. A. L. Marques, J. Chem. Phys. 121, 3425 (2004).
46. B. N. Parlett, D. R. Taylor, and Z. S. Liu, Math. Comput. 44, 105 (1985).
47. R. W. Freund, M. H. Gutknecht, and N. M. Nachtigal, SIAM J. Sci. Comput. (USA) 14, 470 (1993).
48. J. Cullum, W. Kerner, and R. Willoughby, Comput. Phys. Commun. 53, 19 (1989).
49. P. Turchi, F. Ducastelle, and G. Treglia, J. Phys. C 15, 2891 (1982).
50. R. Bauernschmit, R. Ahlrichs, F. H. Hennrich, and M. M. Kappes, J. Am. Chem. Soc. 120, 5052 (1998).
51. S. Leach, R. Vervloet, A. Despres, E. Breheret, J. P. Hare, T. J. Dennis, R. Taylor, and D. R. M. Walton, Chem. Phys. 160, 451 (1992).
52. T. A. Niehaus, S. Suhai, F. della Sala, P. Lugli, M. Elstner, G. Seifert, and T. Fraunheim, Phys. Rev. B 63, 085108 (2001).
53. A. Tsolakidis, D. S̀nchez-Portal, and R. M. Martin, Phys. Rev. B 66, 235416 (2002).
54. X. Blase and P. Ordejón, Phys. Rev. B 69, 085111 (2004).
55. M. Gouterman, J. Mol. Spectrosc. 6, 138 (1961).
56. D. Sundholm, Chem. Phys. Lett. 302, 480 (1999).
57. D. Sundholm, Chem. Phys. Lett. 317, 545 (2000).
58. J. Linnanto and J. Korppi-Tommola, Phys. Chem. Chem. Phys. 2, 4962 (2000).
59. M. G. Dahlbom and J. R. Reimers, Mol. Phys. 103, 1057 (2005).
60. J. Linnanto and J. Korppi-Tommola, Phys. Chem. Chem. Phys. 8, 663 (2006).
61. Z. L. Cai, M. J. Crossley, J. R. Reimers, R. Kobayashi, and R. D. Amos, J. Phys. Chem. B 110, 15624 (2006).
62. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
63. H. Du, R. C. A. Fuh, J. Li, L. A. Corkan, and J. S. Lindsey, Photochem. Photobiol. 68, 141 (1998); http://omlc.ogi.edu/spectra/PhotochemCAD/html/index. html.
64. S. Wang, Phys. Rev. A 60, 262 (1999).