Advertisement

Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

  • Philipp Wopperer
  • Umberto De Giovannini
  • Angel Rubio
Regular Article

Abstract

We derive and extend the time-dependent surface-flux method introduced in [L. Tao, A. Scrinzi, New J. Phys. 14, 013021 (2012)] within a time-dependent density-functional theory (TDDFT) formalism and use it to calculate photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses. We present other, existing computational TDDFT methods that are suitable for the calculation of electron emission in compact spatial regions, and compare their results. We illustrate the performance of the new method by simulating strong-field ionization of C60 fullerene and discuss final state effects in the orbital reconstruction of planar organic molecules.

Keywords

Computational Methods 

References

  1. 1.
    L.V. Keldysh, Soviet Phys. J. Exp. Theor. Phys. 20, 1307 (1965)MathSciNetGoogle Scholar
  2. 2.
    G. Mainfray, G. Manus, Rep. Prog. Phys. 54, 1333 (1991)ADSCrossRefGoogle Scholar
  3. 3.
    P. Agostini, F. Fabre, G. Mainfray, G. Petite, N. Rahman, Phys. Rev. Lett. 42, 1127 (1979)ADSCrossRefGoogle Scholar
  4. 4.
    T. Brabec, F. Krausz, Rev. Mod. Phys. 72, 545 (2000)ADSCrossRefGoogle Scholar
  5. 5.
    P.B. Corkum, Phys. Rev. Lett. 71, 1994 (1993)ADSCrossRefGoogle Scholar
  6. 6.
    K.C. Kulander, K.J. Schafer, K.L. Krause, in NATO Advanced Study Institute: Series B: Physics, edited by B. Piraux, A. L’Huillier, K. Rzazewski (Plenum, New York, 1993), p. 95Google Scholar
  7. 7.
    M. Lewenstein, K.C. Kulander, K. Schafer, P. Bucksbaum, Phys. Rev. A 51, 1495 (1995)ADSCrossRefGoogle Scholar
  8. 8.
    F.H.M. Faisal, J. Phys. B 6, L89 (1973)ADSCrossRefGoogle Scholar
  9. 9.
    H.R. Reiss, Phys. Rev. A 22, 1786 (1980)ADSCrossRefGoogle Scholar
  10. 10.
    F. Krausz, M. Ivanov, Rev. Mod. Phys. 81, 163 (2009)ADSCrossRefGoogle Scholar
  11. 11.
    M. Meckel, D. Comtois, D. Zeidler, A. Staudte, D. Pavicic, H.C. Bandulet, H. Pepin, J.C. Kieffer, R. Dorner, D.M. Villeneuve et al., Science 320, 1478 (2008)ADSCrossRefGoogle Scholar
  12. 12.
    C.I. Blaga, J. Xu, A.D. DiChiara, E. Sistrunk, K. Zhang, P. Agostini, T.A. Miller, L.F. DiMauro, C.D. Lin, Nature 483, 194 (2012)ADSCrossRefGoogle Scholar
  13. 13.
    Y. Huismans, A. Rouzee, A. Gijsbertsen, J.H. Jungmann, A.S. Smolkowska, P.S.W.M. Logman, F. Lépine, C. Cauchy, S. Zamith, T. Marchenko et al., Science 331, 61 (2011)ADSCrossRefGoogle Scholar
  14. 14.
    M. Spanner, O. Smirnova, P.B. Corkum, M.Y. Ivanov, J. Phys. B 37, L243 (2004)ADSCrossRefGoogle Scholar
  15. 15.
    P. Rácz, S.E. Irvine, M. Lenner, A. Mitrofanov, A. Baltuška, A.Y. Elezzabi, P. Dombi, Appl. Phys. Lett. 98, 111116 (2011)ADSCrossRefGoogle Scholar
  16. 16.
    P. Dombi, A. Hörl, P. Rácz, I. Márton, A. Trügler, J.R. Krenn, U. Hohenester, Nano Lett. 13, 674 (2013)ADSCrossRefGoogle Scholar
  17. 17.
    T. Fennel, T. Döppner, J. Passig, C. Schaal, J. Tiggesbäumker, K.H. Meiwes-Broer, Phys. Rev. Lett. 98, 143401 (2007)ADSCrossRefGoogle Scholar
  18. 18.
    S. Zherebtsov, T. Fennel, J. Plenge, E. Antonsson, I. Znakovskaya, A. Wirth, O. Herrwerth, F. Süßmann, C. Peltz, I. Ahmad et al., Nat. Phys. 7, 656 (2011)CrossRefGoogle Scholar
  19. 19.
    B. Piglosiewicz, S. Schmidt, D.J. Park, J. Vogelsang, P. Groß, C. Manzoni, P. Farinello, G. Cerullo, C. Lienau, Nat. Photon. 8, 37 (2013)ADSCrossRefGoogle Scholar
  20. 20.
    M. Krüger, M. Schenk, P. Hommelhoff, Nature 475, 78 (2011)CrossRefGoogle Scholar
  21. 21.
    G. Herink, D.R. Solli, M. Gulde, C. Ropers, Nature 483, 190 (2012)ADSCrossRefGoogle Scholar
  22. 22.
    M.R. Bionta, B. Chalopin, J.P. Champeaux, S. Faure, A. Masseboeuf, P. Moretto-Capelle, B. Chatel, J. Mod. Opt. 61, 833 (2014)ADSCrossRefGoogle Scholar
  23. 23.
    H. Bachau, E. Cormier, P. Decleva, J.E. Hansen, F. Martín, Rep. Prog. Phys. 64, 1815 (2001)ADSCrossRefGoogle Scholar
  24. 24.
    F. Catoire, H. Bachau, Phys. Rev. A 85, 023422 (2012)ADSCrossRefGoogle Scholar
  25. 25.
    S. Chelkowski, C. Foisy, A.D. Bandrauk, Phys. Rev. A 57, 1176 (1998)ADSCrossRefGoogle Scholar
  26. 26.
    X.M. Tong, K. Hino, N. Toshima, J. Burgdörfer, J. Phys.: Conf. Ser. 88, 012047 (2007)Google Scholar
  27. 27.
    P.L. He, N. Takemoto, F. He, Phys. Rev. A 91, 063413 (2015)ADSCrossRefGoogle Scholar
  28. 28.
    Z. Chen, T. Morishita, A.T. Le, M. Wickenhauser, X.M. Tong, C.D. Lin, Phys. Rev. A 74, 053405 (2006)ADSCrossRefGoogle Scholar
  29. 29.
    M. Awasthi, Y.V. Vanne, A. Saenz, A. Castro, P. Decleva, Phys. Rev. A 77, 1 (2008)CrossRefGoogle Scholar
  30. 30.
    S. Petretti, Y.V. Vanne, A. Saenz, A. Castro, P. Decleva, Phys. Rev. Lett. 104, 2 (2010)CrossRefGoogle Scholar
  31. 31.
    L.B. Madsen, M. Plummer, J. Phys. B 31, 87 (1998)ADSCrossRefGoogle Scholar
  32. 32.
    S.I. Chu, D.A. Telnov, Phys. Rep. 390, 1 (2004)ADSCrossRefMathSciNetGoogle Scholar
  33. 33.
    J. Muth-Böhm, A. Becker, F.H.M. Faisal, Phys. Rev. Lett. 85, 2280 (2000)ADSCrossRefGoogle Scholar
  34. 34.
    I. Dreissigacker, M. Lein, Phys. Rev. A 89, 053406 (2014)ADSCrossRefGoogle Scholar
  35. 35.
    G.L. Yudin, M.Y. Ivanov, Phys. Rev. A 63, 1 (2001)CrossRefGoogle Scholar
  36. 36.
    X.M. Tong, Z.X. Zhao, C.D. Lin, Phys. Rev. A 66, 033402 (2002)ADSCrossRefGoogle Scholar
  37. 37.
    K.I. Dimitriou, D.G. Arbó, S. Yoshida, E. Persson, J. Burgdörfer, Phys. Rev. A 70, 1 (2004)CrossRefGoogle Scholar
  38. 38.
    P. Eckle, A.N. Pfeiffer, C. Cirelli, A. Staudte, R. Dörner, H.G. Muller, M. Büttiker, U. Keller, Science 322, 1525 (2008)ADSCrossRefGoogle Scholar
  39. 39.
    M.V. Ammosov, N.B. Delone, V. Krainov, Sov. Phys. J. Exp. Theor. Phys. 64, 1191 (1986)Google Scholar
  40. 40.
    P. Puschnig, S. Berkebile, A.J. Fleming, G. Koller, K. Emtsev, T. Seyller, J.D. Riley, C. Ambrosch-Draxl, F.P. Netzer, M.G. Ramsey, Science 326, 702 (2009)ADSCrossRefGoogle Scholar
  41. 41.
    W.D. Grobman, Phys. Rev. B 17, 4573 (1978)ADSCrossRefGoogle Scholar
  42. 42.
    D. Toffoli, P. Decleva, J. Chem. Phys. 137, 134103 (2012)ADSCrossRefGoogle Scholar
  43. 43.
    T. Seideman, Ann. Rev. Phys. Chem. 53, 41 (2002)ADSCrossRefGoogle Scholar
  44. 44.
    F.H.M. Faisal, Theory of Multiphoton Processes (Plenum Press, New York, 1987)Google Scholar
  45. 45.
    E. Runge, E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984)ADSCrossRefGoogle Scholar
  46. 46.
    M.A.L. Marques, N.T. Maitra, F.M.S. Nogueira, E.K.U. Gross, A. Rubio, Fundamentals of Time-Dependent Density Functional Theory (Springer-Verlag, Berlin, 2012)Google Scholar
  47. 47.
    J.B. Foresman, M. Head-Gordon, J.A. Pople, M.J. Frisch, J. Phys. Chem. 96, 135 (1992)CrossRefGoogle Scholar
  48. 48.
    J. Zanghellini, M. Kitzler, T. Brabec, A. Scrinzi, J. Phys. B 37, 763 (2004)ADSCrossRefGoogle Scholar
  49. 49.
    M. Dauth, T. Körzdörfer, S. Kümmel, J. Ziroff, M. Wiessner, A. Schöll, F. Reinert, M. Arita, K. Shimada, Phys. Rev. Lett. 107, 193002 (2011)ADSCrossRefGoogle Scholar
  50. 50.
    A.H. Larsen, U. De Giovannini, A. Rubio, in Density-Functional Methods for Excited States (Springer International Publishing, Cham, 2015), pp. 219–271Google Scholar
  51. 51.
    A. Pohl, P.G. Reinhard, E. Suraud, Phys. Rev. Lett. 84, 5090 (2000)ADSCrossRefGoogle Scholar
  52. 52.
    P.M. Dinh, P. Romaniello, P.G. Reinhard, E. Suraud, Phys. Rev. A 87, 032514 (2013)ADSCrossRefGoogle Scholar
  53. 53.
    U. de Giovannini, D. Varsano, M.A.L. Marques, H. Appel, E.K.U. Gross, A. Rubio, Phys. Rev. A 85, 62515 (2012)ADSCrossRefGoogle Scholar
  54. 54.
    P. Wopperer, P.M. Dinh, P.G. Reinhard, E. Suraud, Phys. Rep. 562, 1 (2015)ADSCrossRefMathSciNetGoogle Scholar
  55. 55.
    G. Wachter, C. Lemell, J. Burgdörfer, J. Phys.: Conf. Ser. 399, 012010 (2012)Google Scholar
  56. 56.
    U. De Giovannini, G. Brunetto, A. Castro, J. Walkenhorst, A. Rubio, ChemPhysChem 14, 1363 (2013)CrossRefGoogle Scholar
  57. 57.
    A. Crawford-Uranga, U. De Giovannini, D.J. Mowbray, S. Kurth, A. Rubio, J. Phys. B 47, 124018 (2014)ADSCrossRefGoogle Scholar
  58. 58.
    A. Crawford-Uranga, U. De Giovannini, E. Räsänen, M.J.T. Oliveira, D.J. Mowbray, G.M. Nikolopoulos, E.T. Karamatskos, D. Markellos, P. Lambropoulos, S. Kurth et al., Phys. Rev. A 90, 033412 (2014)ADSCrossRefGoogle Scholar
  59. 59.
    L. Tao, A. Scrinzi, New J. Phys. 14, 013021 (2012)ADSCrossRefGoogle Scholar
  60. 60.
    A. Scrinzi, New J. Phys. 14, 085008 (2012)ADSCrossRefGoogle Scholar
  61. 61.
    J. Caillat, J. Zanghellini, M. Kitzler, O. Koch, W. Kreuzer, A. Scrinzi, Phys. Rev. A 71, 012712 (2005)ADSCrossRefGoogle Scholar
  62. 62.
    F. Morales, T. Bredtmann, S. Patchkovskii, arXiv:1606.04566 (2016)
  63. 63.
    U. De Giovannini, A.H. Larsen, A. Rubio, Eur. Phys. J. B 88, 56 (2015)ADSCrossRefGoogle Scholar
  64. 64.
    J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)ADSCrossRefGoogle Scholar
  65. 65.
    C. Legrand, E. Suraud, P.G. Reinhard, J. Phys. B 35, 1115 (2002)ADSCrossRefGoogle Scholar
  66. 66.
    X. Andrade, D. Strubbe, U. De Giovannini, A.H. Larsen, M.J.T. Oliveira, J. Alberdi-Rodriguez, A. Varas, I. Theophilou, N. Helbig, M.J. Verstraete et al., Phys. Chem. Chem. Phys. 17, 31371 (2015)CrossRefGoogle Scholar
  67. 67.
    A. Castro, H. Appel, M. Oliveira, C.A. Rozzi, X. Andrade, F. Lorenzen, M.A.L. Marques, E.K.U. Gross, A. Rubio, Physica Status Solidi B 243, 2465 (2006)ADSCrossRefGoogle Scholar
  68. 68.
    Z. Zhou, S.I. Chu, Phys. Rev. A 83, 1 (2011)Google Scholar
  69. 69.
    D.G. Arbó, S. Yoshida, E. Persson, K.I. Dimitriou, J. Burgdörfer, Phys. Rev. Lett. 96, 143003 (2006)ADSCrossRefGoogle Scholar
  70. 70.
    C.Z. Gao, P.M. Dinh, P. Klüpfel, C. Meier, P.G. Reinhard, E. Suraud, Phys. Rev. A 93, 022506 (2016)ADSCrossRefGoogle Scholar
  71. 71.
    C.D. Lin, A.T. Le, Z. Chen, T. Morishita, R. Lucchese, J. Phys. B 43, 122001 (2010)ADSCrossRefGoogle Scholar
  72. 72.
    J. Xu, Z. Chen, A.T. Le, C.D. Lin, Phys. Rev. A 82, 1 (2010)Google Scholar
  73. 73.
    N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991)ADSCrossRefGoogle Scholar
  74. 74.
    Z. Chen, A.T. Le, T. Morishita, C.D. Lin, Phys. Rev. A 79, 1 (2009)Google Scholar
  75. 75.
    P. Puschnig, S. Berkebile, A.J. Fleming, G. Koller, K. Emtsev, T. Seyller, J.D. Riley, C. Ambrosch-Draxl, F.P. Netzer, M.G. Ramsey, Science 326, 702 (2009)ADSCrossRefGoogle Scholar
  76. 76.
    D. Lüftner, T. Ules, E.M. Reinisch, G. Koller, S. Soubatch, F.S. Tautz, M.G. Ramsey, P. Puschnig, Proc. Natl. Acad. Sci. USA 111, 605 (2014)ADSCrossRefGoogle Scholar
  77. 77.
    M. Wießner, D. Hauschild, C. Sauer, V. Feyer, A. Schöll, F. Reinert, Nat. Commun. 5, 4156 (2014)ADSGoogle Scholar
  78. 78.
    G. Schönhense, Physica Scripta T31, 255 (2007)CrossRefGoogle Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2017

Authors and Affiliations

  • Philipp Wopperer
    • 1
  • Umberto De Giovannini
    • 1
    • 2
  • Angel Rubio
    • 1
    • 3
  1. 1.Nano-Bio Spectroscopy Group and ETSF, Universidad del País VascoSan SebastiánSpain
  2. 2.Dipartimento di Fisica e Chimica, Università degli Studi di PalermoPalermeItaly
  3. 3.Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser ScienceHamburgGermany

Personalised recommendations