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Christian Schäfer
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Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
N Tancogne-Dejean, MJT Oliveira, X Andrade, H Appel, CH Borca, ...
The Journal of Chemical Physics 152 (12), 124119, 2020
3642020
Engineering quantum materials with chiral optical cavities
H Hübener, U De Giovannini, C Schäfer, J Andberger, M Ruggenthaler, ...
Nature Materials 20 (4), 438-442, 2021
2442021
Ab initio nonrelativistic quantum electrodynamics: Bridging quantum chemistry and quantum optics from weak to strong coupling
C Schäfer, M Ruggenthaler, A Rubio
Physical Review A 98 (4), 043801, 2018
2232018
Modification of excitation and charge transfer in cavity quantum-electrodynamical chemistry
C Schäfer, M Ruggenthaler, H Appel, A Rubio
Proceedings of the National Academy of Sciences 116 (11), 4883-4892, 2019
2152019
Relevance of the quadratic diamagnetic and self-polarization terms in cavity quantum electrodynamics
C Schäfer, M Ruggenthaler, V Rokaj, A Rubio
ACS photonics 7 (4), 975-990, 2020
1952020
Shining light on the microscopic resonant mechanism responsible for cavity-mediated chemical reactivity
C Schäfer, J Flick, E Ronca, P Narang, A Rubio
Nature Communications 13 (1), 7817, 2022
1552022
Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State
J Flick, C Schäfer, M Ruggenthaler, H Appel, A Rubio
ACS photonics 5 (3), 992-1005, 2018
1532018
Intermolecular interactions in optical cavities: An ab initio QED study
TS Haugland, C Schäfer, E Ronca, A Rubio, H Koch
The Journal of Chemical Physics 154 (9), 094113, 2021
1322021
Polaritonic chemistry: Collective strong coupling implies strong local modification of chemical properties
D Sidler, C Schäfer, M Ruggenthaler, A Rubio
The journal of physical chemistry letters 12 (1), 508-516, 2020
1072020
The ferroelectric photo ground state of SrTiO3: Cavity materials engineering
S Latini, D Shin, SA Sato, C Schäfer, U De Giovannini, H Hübener, ...
Proceedings of the National Academy of Sciences 118 (31), e2105618118, 2021
1032021
GPAW: An open Python package for electronic structure calculations
JJ Mortensen, AH Larsen, M Kuisma, AV Ivanov, A Taghizadeh, ...
The Journal of Chemical Physics 160 (9), 2024
862024
A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity
D Sidler, M Ruggenthaler, C Schäfer, E Ronca, A Rubio
The Journal of Chemical Physics 156 (23), 230901, 2022
862022
Making ab initio QED functional(s): Nonperturbative and photon-free effective frameworks for strong light-matter coupling
C Schäfer, F Buchholz, M Penz, M Ruggenthaler, A Rubio
Proceedings of the National Academy of Sciences 118 (41), e2110464118, 2021
712021
Benchmarking semiclassical and perturbative methods for real-time simulations of cavity-bound emission and interference
NM Hoffmann, C Schäfer, N Säkkinen, A Rubio, H Appel, A Kelly
The Journal of Chemical Physics 151 (24), 244113, 2019
612019
Capturing vacuum fluctuations and photon correlations in cavity quantum electrodynamics with multitrajectory Ehrenfest dynamics
NM Hoffmann, C Schäfer, A Rubio, A Kelly, H Appel
Physical Review A 99 (6), 063819, 2019
602019
Toward molecular chiral polaritons
DG Baranov, C Schäfer, MV Gorkunov
ACS Photonics 10 (8), 2440-2455, 2023
432023
Quantum paraelectric phase of from first principles
D Shin, S Latini, C Schäfer, SA Sato, U De Giovannini, H Hübener, ...
Physical Review B 104 (6), L060103, 2021
432021
Polaritonic chemistry from first principles via embedding radiation reaction
C Schäfer
The Journal of Physical Chemistry Letters 13 (30), 6905-6911, 2022
422022
Chiral Polaritonics: Analytical Solutions, Intuition, and Use
C Schäfer, DG Baranov
The Journal of Physical Chemistry Letters 14 (15), 3777-3784, 2023
382023
Shortcut to self-consistent light-matter interaction and realistic spectra from first principles
C Schäfer, G Johansson
Physical Review Letters 128 (15), 156402, 2022
342022
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