Theory Department

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Journal Article (12)

  1. 1.
    Journal Article
    Reinhard, T.; Mordovina, U.; Hubig, C.; Kretchmer, J. S.; Schollwöck, U.; Appel, H.; Sentef, M. A.; Rubio, A.: Density-matrix embedding theory study of the one-dimensional Hubbard-Holstein model. Journal of Chemical Theory and Computation 15 (4), pp. 2221 - 2232 (2019)
  2. 2.
    Journal Article
    Schäfer, C.; Ruggenthaler, M.; Appel, H.; Rubio, A.: Modification of excitation and charge transfer in cavity quantum-electrodynamical chemistry. Proceedings of the National Academy of Sciences of the United States of America 116 (11), pp. 4883 - 4892 (2019)
  3. 3.
    Journal Article
    Hoffmann, N.; Appel, H.; Rubio, A.; Maitra, N. T.: Light-matter interactions via the exact factorization approach. The European Physical Journal B: Condensend Matter Physics 91 (8), 180 (2018)
  4. 4.
    Journal Article
    Ruggenthaler, M.; Tancogne-Dejean, N.; Flick, J.; Appel, H.; Rubio, A.: From a quantum-electrodynamical light–matter description to novel spectroscopies. Nature Reviews Chemistry 2 (3) (2018)
  5. 5.
    Journal Article
    Flick, J.; Schäfer, C.; Ruggenthaler, M.; Appel, H.; Rubio, A.: Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State. ACS Photonics 5 (3), pp. 992 - 1005 (2018)
  6. 6.
    Journal Article
    Flick, J.; Ruggenthaler, M.; Appel, H.; Rubio, A.: Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry. Proceedings of the National Academy of Sciences of the United States of America 114 (12), pp. 3026 - 3034 (2017)
  7. 7.
    Journal Article
    Flick, J.; Appel, H.; Ruggenthaler, M.; Rubio, A.: Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems. Journal of Chemical Theory and Computation 13 (4), pp. 1616 - 1625 (2017)
  8. 8.
    Journal Article
    Lubasch, M.; Fuks, J. I.; Appel, H.; Rubio, A.; Cirac, J. I.; Bañuls, M.-C.: Systematic construction of density functionals based on matrix product state computations. New Journal of Physics 18 (8) (2016)
  9. 9.
    Journal Article
    Dimitrov, T.; Appel, H.; Fuks, J. I.; Rubio, A.: Exact maps in density functional theory for lattice models. New Journal of Physics 18 (8) (2016)
  10. 10.
    Journal Article
    Säkkinen, N.; Peng, Y.; Appel, H.; van Leeuwen, R.: Many-body Green’s function theory for electron-phonon interactions: The Kadanoff-Baym approach to spectral properties of the Holstein dimer. The Journal of Chemical Physics 143 (23), 234102 (2015)
  11. 11.
    Journal Article
    Flick, J.; Ruggenthaler, M.; Appel, H.; Rubio, A.: Kohn–Sham approach to quantum electrodynamical density-functional theory: Exact time-dependent effective potentials in real space. Proceedings of the National Academy of Sciences of the United States of America 112 (50), pp. 15285 - 15290 (2015)
  12. 12.
    Journal Article
    Pellegrini, C.; Flick, J.; Tokatly, I. V.; Appel, H.; Rubio, A.: Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory. Physical Review Letters 115 (9), 093001 (2015)

Poster (1)

  1. 13.
    Poster
    Schäfer, C.; Flick, J.; Appel, H.; Pellegrini, C.; Rubio, A.: Krieger-Li-Iafrate approximation to the optimized effective potential approach in density functional theory for quantum electrodynamics. Green's function methods: the next generation II, CECAM-HQ-EPFL, Lausanne, Switzerland (2015)

Working Paper (3)

  1. 14.
    Working Paper
    Hoffmann, N.; Schäfer, C.; Rubio, A.; Kelly, A.; Appel, H.: Capturing Vacuum Fluctuations and Photon Correlations in Cavity Quantum Electrodynamics with Multi-Trajectory Ehrenfest Dynamics. (2019), 9 pp.
  2. 15.
    Working Paper
    Castro, A.; Appel, H.; Rubio, A.: Optimal control theory for quantum electrodynamics: an initial state problem. (2018), 20 pp.
  3. 16.
    Working Paper
    Flick, J.; Welakuh, D.; Ruggenthaler, M.; Appel, H.; Rubio, A.: Light-Matter Response Functions in Quantum-Electrodynamical Density-Functional Theory: Modifications of Spectra and of the Maxwell Equations. (2018), 27 pp.
 
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