599 citations · 3k across the 39 of their papers we have counts for
11 papers · 1 filter
cboamd: A Machine Learning Molecular Dynamics Framework for Vibrational Strong Coupling
Yifan Li, Roberto Car, Johannes Flick
Under vibrational strong coupling (VSC), molecular vibrations hybridize with an optical cavity mode to form polaritons, offering a route to modify chemical and material properties…
Neural network distillation of orbital dependent density functional theory
Matija Medvidović, Jaylyn C. Umana, Iman Ahmadabadi +3
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component…
Cavity-Born Oppenheimer Approximation for Molecules and Materials via Electric Field Response
John Bonini, Iman Ahmadabadi, Johannes Flick
We present an ab initio method for computing vibro-polariton and phonon-polariton spectra of molecules and solids coupled to the photon modes of optical cavities. We demonstrate th…
Chemical reactivity under collective vibrational strong coupling
Derek S. Wang, Johannes Flick, Susanne F. Yelin
Recent experiments of chemical reactions in optical cavities have shown great promise to alter and steer chemical reactions but still remain poorly understood theoretically. In par…
Frequency-dependent Sternheimer linear-response formalism for strongly coupled light-matter systems
Davis M. Welakuh, Johannes Flick, Michael Ruggenthaler +2
The rapid progress in quantum-optical experiments especially in the field of cavity quantum electrodynamics and nanoplasmonics, allows to substantially modify and control chemical…
Cavity-Modulated Proton Transfer Reactions
Fabijan Pavošević, Sharon Hammes-Schiffer, Angel Rubio +1
Proton transfer is ubiquitous in many fundamental chemical and biological processes, and the ability to modulate and control the proton transfer rate would have a major impact on n…
Cavity-modified unimolecular dissociation reactions via intramolecular vibrational energy redistribution
Derek S Wang, Tomáš Neuman, Susanne F Yelin +1
While the emerging field of vibrational polariton chemistry has the potential to overcome traditional limitations of synthetic chemistry, the underlying mechanism is not yet well u…
Polaritonic Unitary Coupled Cluster for Quantum Computations
Fabijan Pavošević, Johannes Flick
In the field of polaritonic chemistry, strong light-matter interactions are used to alter a chemical reaction inside an optical cavity. To explain and understand these processes, t…
Simple Exchange-Correlation Energy Functionals for Strongly Coupled Light-Matter Systems based on the Fluctuation-Dissipation Theorem
Johannes Flick
Recent experimental advances in strongly coupled light-matter systems has sparked the development of general ab-initio methods capable of describing interacting light-matter system…
Excited-State Nanophotonic and Polaritonic Chemistry with Ab initio Potential-Energy Surfaces
Johannes Flick, Prineha Narang
Advances in nanophotonics, quantum optics, and low-dimensional materials have enabled precise control of light-matter interactions down to the nanoscale. Combining concepts from ea…
Non-adiabatic and time-resolved photoelectron spectroscopy for molecular systems
Johannes Flick, Heiko Appel, Angel Rubio
We quantify the non-adiabatic contributions to the vibronic sidebands of equilibrium and explicitly time-resolved non-equilibrium photoelectron spectra for a vibronic model system…