publications

publications by categories in reversed chronological order. generated by jekyll-scholar.

2025

  1. Effective equilibrium theory of quantum light-matter interaction in cavities for extended systems and the long wavelength approximation
    Mark Kamper Svendsen, Michael Ruggenthaler, Hannes Hübener, and 4 more authors
    Commun Phys, 2025
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  2. Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes
    Michael S. Chen, Alan Robledo, Christian Schäfer, and 3 more authors
    The Journal of Chemical Physics, Oct 2025
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  3. Unveiling the role of dark states in dynamic control of azopyrrole photoisomerization by light-matter interaction
    Pallavi Garg, Jaibir Singh, Ankit Kumar Gaur, and 3 more authors
    Communications Chemistry, Oct 2025
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  4. Prediction of Molecular Single-Photon Emitters: A Materials-Modelling Approach
    Erik Karlsson Öhman, Daqing Wang, R Matthias Geilhufe, and 1 more author
    arXiv preprint arXiv:2510.06407, Oct 2025
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2024

  1. Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra
    Nan Xu, Petter Rosander, Christian Schäfer, and 7 more authors
    Journal of Chemical Theory and Computation, Oct 2024
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  2. GPAW: An open Python package for electronic structure calculations
    Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma, and 8 more authors
    The Journal of Chemical Physics, Oct 2024
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  3. Machine learning for polaritonic chemistry: Accessing chemical kinetics
    Christian Schäfer, Jakub Fojt, Eric Lindgren, and 1 more author
    Journal of the American Chemical Society, Oct 2024
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  4. Collective strong coupling modifies aggregation and solvation
    Matteo Castagnola, Tor S Haugland, Enrico Ronca, and 2 more authors
    The Journal of Physical Chemistry Letters, Oct 2024
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  5. Optimizing Variational Quantum Algorithms with qBang: Efficiently Interweaving Metric and Momentum to Navigate Flat Energy Landscapes
    David Fitzek, Robert S Jonsson, Werner Dobrautz, and 1 more author
    Quantum, Oct 2024
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  6. A Hierarchical Approach to Quantum Many-Body Systems in Structured Environments
    Kai Müller, Kimmo Luoma, and Christian Schäfer
    arXiv preprint arXiv:2405.05093, Oct 2024
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  7. Quantized embedding approaches for collective strong coupling—Connecting ab initio and macroscopic QED to simple models in polaritonics
    Frieder Lindel, Dominik Lentrodt, Stefan Yoshi Buhmann, and 1 more author
    The Journal of Chemical Physics, Oct 2024
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  8. Controlling Plasmonic Catalysis via Strong Coupling with Electromagnetic Resonators
    Jakub Fojt, Paul Erhart, and Christian Schäfer
    Nano Letters, Oct 2024
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2023

  1. Chiral Polaritonics: Analytical Solutions, Intuition, and Use
    Christian Schäfer, and Denis G Baranov
    The Journal of Physical Chemistry Letters, Oct 2023
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  2. Toward molecular chiral polaritons
    Denis G Baranov, Christian Schäfer, and Maxim V Gorkunov
    ACS Photonics, Oct 2023
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2022

  1. Shining light on the microscopic resonant mechanism responsible for cavity-mediated chemical reactivity
    Christian Schäfer, Johannes Flick, Enrico Ronca, and 2 more authors
    Nature Communications, Oct 2022
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  2. A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity
    Dominik Sidler, Michael Ruggenthaler, Christian Schäfer, and 2 more authors
    The Journal of Chemical Physics, Oct 2022
  3. Simulating Terahertz Field-Induced Ferroelectricity in Quantum Paraelectric SrTiO 3
    Dongbin Shin, Simone Latini, Christian Schäfer, and 5 more authors
    Physical Review Letters, Oct 2022
  4. Shortcut to self-consistent light-matter interaction and realistic spectra from first principles
    Christian Schäfer, and Göran Johansson
    Physical Review Letters, Oct 2022
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  5. Polaritonic chemistry from first principles via embedding radiation reaction
    Christian Schäfer
    The Journal of Physical Chemistry Letters, Oct 2022
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2021

  1. Engineering quantum materials with chiral optical cavities
    Hannes Hübener, Umberto De Giovannini, Christian Schäfer, and 4 more authors
    Nature Materials, Oct 2021
  2. Quantum paraelectric phase of SrTiO 3 from first principles
    Dongbin Shin, Simone Latini, Christian Schäfer, and 4 more authors
    Physical Review B, Oct 2021
  3. The ferroelectric photo ground state of SrTiO3: Cavity materials engineering
    Simone Latini, Dongbin Shin, Shunsuke A Sato, and 4 more authors
    Proceedings of the National Academy of Sciences, Oct 2021
  4. Intermolecular interactions in optical cavities: an ab initio QED study
    Tor S Haugland, Christian Schäfer, Enrico Ronca, and 2 more authors
    The Journal of Chemical Physics, Oct 2021
  5. Making ab initio QED functional(s): Nonperturbative and photon-free effective frameworks for strong light-matter coupling
    Christian Schäfer, Florian Buchholz, Markus Penz, and 2 more authors
    Proceedings of the National Academy of Sciences, Oct 2021
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2020

  1. Relevance of the quadratic diamagnetic and self-polarization terms in cavity quantum electrodynamics
    Christian Schäfer, Michael Ruggenthaler, Vasil Rokaj, and 1 more author
    ACS photonics, Oct 2020
  2. Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
    Nicolas Tancogne-Dejean, Micael JT Oliveira, Xavier Andrade, and 8 more authors
    The Journal of Chemical Physics, Oct 2020
  3. Polaritonic chemistry: Collective strong coupling implies strong local modification of chemical properties
    Dominik Sidler, Christian Schäfer, Michael Ruggenthaler, and 1 more author
    The journal of physical chemistry letters, Oct 2020

2019

  1. Modification of excitation and charge transfer in cavity quantum-electrodynamical chemistry
    Christian Schäfer, Michael Ruggenthaler, Heiko Appel, and 1 more author
    Proceedings of the National Academy of Sciences, Oct 2019
  2. Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory Ehrenfest dynamics
    Norah M Hoffmann, Christian Schäfer, Angel Rubio, and 2 more authors
    Physical Review A, Oct 2019
  3. Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference
    Norah M Hoffmann, Christian Schäfer, Niko Säkkinen, and 3 more authors
    The Journal of Chemical Physics, Oct 2019

2018

  1. Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State
    Johannes Flick, Christian Schäfer, Michael Ruggenthaler, and 2 more authors
    ACS photonics, Oct 2018
  2. Ab initio nonrelativistic quantum electrodynamics: Bridging quantum chemistry and quantum optics from weak to strong coupling
    Christian Schäfer, Michael Ruggenthaler, and Angel Rubio
    Physical Review A, Oct 2018
  3. Dressed-Orbital Approach to Cavity Quantum Electrodynamics and Beyond
    Soeren Ersbak Bang Nielsen, Christian Schäfer, Michael Ruggenthaler, and 1 more author
    arXiv preprint arXiv:1812.00388, Oct 2018