Publications of C. Schäfer

C. Schäfer, J. Flick, E. Ronca, P. Narang, and A. Rubio, Shining light on the microscopic resonant mechanism responsible for cavity-mediated chemical reactivity, Nature Communications 13 (1), 7817 (2022).

D. Shin, S. Latini, C. Schäfer, S. Sato, E. Baldini, U. de Giovannini, H. Hübener, and A. Rubio, Simulating Terahertz Field-Induced Ferroelectricity in Quantum Paraelectric SrTiO₃, Physical Review Letters 129 (16), 167401 (2022).

D. Sidler, M. Ruggenthaler, C. Schäfer, E. Ronca, and A. Rubio, A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity, The Journal of Chemical Physics 156 (23), 230901 (2022).

C. Schäfer, F. Buchholz, M. Penz, M. Ruggenthaler, and A. Rubio, Making ab initio QED functional(s): Nonperturbative and photon-free effective frameworks for strong light–matter coupling, Proceedings of the National Academy of Sciences of the United States of America 118 (41), e2110464118 (2021).

S. Latini, D. Shin, S. Sato, C. Schäfer, U. de Giovannini, H. Hübener, and A. Rubio, The ferroelectric photo ground state of SrTiO₃: Cavity materials engineering, Proceedings of the National Academy of Sciences of the United States of America 118 (31), e2105618118 (2021).

D. Shin, S. Latini, C. Schäfer, S. Sato, U. de Giovannini, H. Hübener, and A. Rubio, Quantum paraelectric phase of SrTiO₃ from first principles, Physical Review B 104 (6), L060103 (2021).

H. Hübener, U. de Giovannini, C. Schäfer, J. Andberger, M. Ruggenthaler, J. Faist, and A. Rubio, Engineering quantum materials with chiral optical cavities, Nature Materials 20 (4), 438–442 (2021).

T. S. Haugland, C. Schäfer, E. Ronca, A. Rubio, and H. Koch, Intermolecular interactions in optical cavities: An ab initio QED study, The Journal of Chemical Physics 154 (9), 094113 (2021).

D. Sidler, C. Schäfer, M. Ruggenthaler, and A. Rubio, Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties, The Journal of Physical Chemistry Letters 12 (1), 508–516 (2021).

C. Schäfer, M. Ruggenthaler, V. Rokaj, and A. Rubio, Relevance of the Quadratic Diamagnetic and Self-Polarization Terms in Cavity Quantum Electrodynamics, ACS Photonics 7 (4), 975–990 (2020).

N. Tancogne-Dejean, M. J. T. Oliveira, X. Andrade, H. Appel, C. H. Borca, G. Le Breton, F. Buchholz, A. Castro, S. Corni, A. A. Correa, U. de Giovannini, A. Delgado, F. G. Eich, J. Flick, G. Gil, A. Gomez, N. Helbig, H. Hübener, R. Jestädt, J. Jornet-Somoza, A. H. Larsen, I. V. Lebedeva, M. Lüders, M. A. L. Marques, S. T. Ohlmann, S. Pipolo, M. Rampp, C. A. Rozzi, D. A. Strubbe, S. Sato, C. Schäfer, I. Theophilou, A. Welden, and A. Rubio, Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems, The Journal of Chemical Physics 152 (12), 124119 (2020).

N. Hoffmann, C. Schäfer, N. Säkkinen, A. Rubio, H. Appel, and A. Kelly, Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference, The Journal of Chemical Physics 151 (24), 244113 (2019).

N. Hoffmann, C. Schäfer, A. Rubio, A. Kelly, and H. Appel, Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory Ehrenfest dynamics, Physical Review A 99 (6), 063819 (2019).

C. Schäfer, M. Ruggenthaler, H. Appel, and A. Rubio, 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), 4883–4892 (2019).

C. Schäfer, M. Ruggenthaler, and A. Rubio, Ab initio nonrelativistic quantum electrodynamics: Bridging quantum chemistry and quantum optics from weak to strong coupling, Physical Review A 98, 043801 (2018).

J. Flick, C. Schäfer, M. Ruggenthaler, H. Appel, and A. Rubio, Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State, ACS Photonics 5 (3), 992–1005 (2018).

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

C. Schäfer, On the interface of quantum electrodynamics and electronic structure theory: Cavity QED, PhD Thesis, Universität Hamburg, Hamburg, 2020.

S. E. B. Nielsen, C. Schäfer, M. Ruggenthaler, and A. Rubio, Dressed-Orbital Approach to Cavity Quantum Electrodynamics and Beyond. 23-Dec-2019.