Time-dependent density-functional theory in the projector augmented-wave method

Journal of Chemical Physics

Volumn 128, Issue 24, 2008, Pages

  Walter, Michael ^a   Häkkinen, Hannu ^a   Lehtovaara, Lauri ^b   Puska, Martti ^b   Enkovaara, Jussi ^c   Rostgaard, Carsten ^d   Mortensen, Jens Jørgen ^d  

^a UNIVERSITY OF JYVÄSKYLÄ   (Finland)

^b AALTO UNIVERSITY   (Finland)

^c IT Center for Science   (Finland)

^d TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC SPECTROSCOPY; CRACK PROPAGATION; DENSITY FUNCTIONAL THEORY; EIGENVALUES AND EIGENFUNCTIONS; EMISSION SPECTROSCOPY; TIME VARYING SYSTEMS; WAVE FUNCTIONS; WAVES;

AMERICAN INSTITUTE OF PHYSICS (AIP); BORN OPPENHEIMER (BO) POTENTIAL; CONVERGENCE PROPERTIES; LINEAR RESPONSE (LR); NON LINEAR EMISSIONS; PHOTO ABSORPTION SPECTRUM; PROPAGATION METHOD; REAL-SPACE; TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY (TD-DFT); WAVE METHOD;

CONVERGENCE OF NUMERICAL METHODS;

EID: 46149105471     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2943138     Document Type: Article

References (47)

1. W. Kohn and L. J. Sham, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.140. A1133 140, A1133 (1965).
2. P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.136.B864 136, B864 (1964).
3. E. Runge and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.52.997 52, 997 (1984).
4. M. E. Casida, in Recent Developments and Applications in Modern Density-Functional Theory, edited by, J. M. Seminario, (Elsevier, Amsterdam, 1996), p. 391.
5. K. Yabana and G. F. Bertsch, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.4484 54, 4484 (1996).
6. G. Senatore and K. R. Subbaswamy, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.35.2440 35, 2440 (1987).
7. S. J. van Gisbergen, J. G. Snijders, and E. J. Baerends, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.78.3097 78, 3097 (1997).
8. J.-I. Iwata, K. Yabana, and G. F. Bertsch, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1411996 115, 8773 (2001), and references therein.
9. G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.74.601 74, 601 (2002).
10. R. Bauernschmitt and R. Ahlrichs, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(96)00440-X 256, 454 (1996).
11. A. Tsolakidis, D. Sánchez-Portal, and R. M. Martin, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.235416 66, 235416 (2002).
12. N. L. Doltsinis and M. Sprik, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)01144-1 330, 563 (2000).
13. M. Moseler, H. Häkkinen, and U. Landman, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87.053401 87, 053401 (2001).
14. X. Qian, J. Li, X. Lin, and S. Yip, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.035408 73, 035408 (2006).
15. B. Walker and R. Gebauer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2786999 127, 164106 (2007).
16. I. Vasiliev, S. Ögüt, and J. R. Chelikowsky, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.1919 82, 1919 (1999).
17. M. A. L. Marques, A. Castro, G. F. Bertsch, and A. Rubio, Comput. Phys. Commun. CPHCBZ 0010-4655 10.1016/S0010-4655(02)00686-0 151, 60 (2003).
18. P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
19. J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.035109 71, 035109 (2005).
20. See https://wiki.fysik.dtu.dk/gpaw.
21. M. Casida, in Recent Advances in Density Functional Methods, Part I, edited by, D. Chong, (World Scientific, Singapore, 1995), p. 155.
22. F. Furche, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1353585 114, 5982 (2001).
23. A. Putrino, D. Sebastiani, and M. Parrinello, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1312830 113, 7102 (2000).
24. D. Egli and S. R. Billeter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.69.115106 69, 115106 (2004).
25. M. Mundt and S. Kümmel, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.035413 76, 035413 (2007).
26. T. Brabec and F. Krausz, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.72.545 72, 545 (2000).
27. M. Protopapas, C. H. Keitel, and P. L. Knight, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/60/4/001 60, 389 (1997).
28. W. H. Press, B. P. Flannery, S. A. Teukolsky, and W. T. Vetterling, Numerical Recipes in C (Cambridge University Press, Cambridge, 1992).
29. A. Castro, M. A. L. Marques, and A. Rubio, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1774980 121, 3425 (2004).
30. R. Barrett, M. Berry, T. F. Chan, J. Demmel, J. Donato, J. Dongarra, V. Eijkhout, R. Pozo, C. Romine, and H. V. der Vorst, Templates for the Solution of Linear Systems: Building Blocks for Iterative Methods, 2nd ed. (SIAM, Philadelphia, PA, 1994).
31. J. P. Perdew and Y. Wang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.46.12947 46, 12947 (1992).
32. K. Huber and G. Herzberg, Constants of Diatomic Molecules, NIST Chemistry WebBook, NIST Standard Reference Database Number 69, edited by, P. J. Linstrom, and, W. G. Mallard, (National Institute of Standards and Technology, Gaithersburg MDY, 2003). See http://webbook.nist.gov; data prepared by J. W. Gallagher and R. D. Johnson III.
33. W. R. Fredrickson and W. W. Watson, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.30.429 30, 429 (1927).
34. S. P. Sinha, Proc. Phys. Soc., London, Sect. A PPSAAM 0370-1298 10.1088/0370-1298/62/2/306 62, 124 (1949).
35. M. A. L. Marques, A. Castro, and A. Rubio, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1385368 115, 3006 (2001).
36. K. Yabana and G. F. Bertsch, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/(SICI)1097-461X(1999)75:1<55::AID-QUA6>3.0.CO;2-K 75, 55 (1999).
37. I. Vasiliev, S. Ogut, and J. R. Chelikowsky, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.115416 65, 115416 (2002).
38. S. Kotochigova, Z. Levine, E. Shirley, M. Stiles, and C. Clark, Atomic Reference Data for Electronic Structure Calculations (National Institute of Standards and Technology, Gaithersburg, MD, 2004). Online available: http://physics.nist.gov/PhysRefData/DFTdata/contents.html.
39. E. J. Baerends, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.87. 133004 87, 133004 (2001).
40. D. D. Konowalow, M. E. Rosenkrantz, and M. L. Olson, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.439406 72, 2612 (1980).
41. V. Bonacic-Koutecky, P. Fantucci, and J. Kouteck, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.458766 93, 3802 (1990).
42. H.-K. Chung, K. Kirby, and J. F. Babb, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.63.032516 63, 032516 (2001).
43. W. J. Stevens, M. M. Hessel, P. J. Bertoncini, and A. C. Wahl, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.434110 66, 1477 (1977).
44. T. Brabec and F. Krausz, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.127. 1918 127, 1918 (1962).
45. R. W. Boyd, Nonlinear Optics, 2nd ed. (Academic, New York, 2003).
46. J. Fleming, M. R. Godefroid, K. L. Bell, A. Hibbert, N. Vaeck, J. Olsen, P. Jonsson, and C. F. Fischer, J. Phys. B JPAPEH 0953-4075 10.1088/0953-4075/29/ 19/009 29, 4347 (1996).
47. S. Wang, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.60.262 60, 262 (1999).