599 citations · 3k across the 39 of their papers we have counts for
43 papers
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…
Simulating polaritonic ground states on noisy quantum devices
Mohammad Hassan, Fabijan Pavošević, Derek S. Wang +1
The recent advent of quantum algorithms for noisy quantum devices offers a new route toward simulating strong light-matter interactions of molecules in optical cavities for polarit…
Detection and modeling of hole capture by single point defects under variable electric fields
Artur Lozovoi, YunHeng Chen, Gyorgy Vizkelethy +4
Understanding carrier trapping in solids has proven key to semiconductor technologies but observations thus far have relied on ensembles of point defects, where the impact of neigh…
Semiempirical modeling of bound states of deep defects in semiconductor quantum technologies
YunHeng Chen, Lachlan Oberg, Johannes Flick +3
A significant hurdle in developing high-performance semiconductor quantum technologies utilizing deep defects is related to charge dynamics. Unfortunately, progress in modeling the…
Ab initio calculations of quantum light-matter interactions in general electromagnetic environments
Mark Kamper Svendsen, Kristian Sommer Thygesen, Angel Rubio +1
The emerging field of strongly coupled light-matter systems has drawn significant attention in recent years due to the prospect of altering physical and chemical properties of mole…
Emergence of new optical resonances in single-layer transition metal dichalcogenides with atomic-size phase patterns
John M. Woods, Saroj B. Chand, Enrique Mejia +4
Atomic-scale control of light-matter interactions represent the ultimate frontier for many applications in photonics and quantum technology. Two-dimensional semiconductors, includi…
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…
Ab-initio investigation of Er3+ defects in tungsten disulfide
Gabriel I. López-Morales, Alexander Hampel, Gustavo E. López +3
We use density functional theory (DFT) to explore the physical properties of an point defect in monolayer . Our calculations indicate that electrons localize at…
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…
Optical activation and detection of charge transport between individual color centers in room-temperature diamond
Artur Lozovoi, Harishankar Jayakumar, Damon Daw +5
Charge control of color centers in semiconductors promises opportunities for novel forms of sensing and quantum information processing. Here, we articulate confocal fluorescence mi…
Investigation of photon emitters in Ce-implanted hexagonal boron nitride
Gabriel I. López-Morales, Mingxing Li, Alexander Hampel +9
Color centers in hexagonal boron nitride (hBN) are presently attracting broad interest as a novel platform for nanoscale sensing and quantum information processing. Unfortunately,…
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…
Ab initio linear-response approach to vibro-polaritons in the cavity Born-Oppenheimer approximation
John Bonini, Johannes Flick
Recent years have seen significant developments in the study of strong light-matter coupling including the control of chemical reactions by altering the vibrational normal modes of…
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…
Defect polaritons from first principles
Derek S. Wang, Susanne F. Yelin, Johannes Flick
Precise control over the electronic and optical properties of defect centers in solid-state materials is necessary for their applications as quantum sensors, transducers, memories,…
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…
Machine learning band gaps from the electron density
Javier Robledo Moreno, Johannes Flick, Antoine Georges
A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the ma…
Shining Light on the Microscopic Resonant Mechanism Responsible for Cavity-Mediated Chemical Reactivity
Christian Schäfer, Johannes Flick, Enrico Ronca +2
Strong light-matter interaction in cavity environments is emerging as a promising approach to control chemical reactions in a non-intrusive and efficient manner. The underlying mec…
Error rate reduction of single-qubit gates via noise-aware decomposition into native gates
Thomas J. Maldonado, Johannes Flick, Stefan Krastanov +1
In the current era of Noisy Intermediate-Scale Quantum (NISQ) technology, the practical use of quantum computers remains inhibited by our inability to aptly decouple qubits from th…
Hybridized defects in solid-state materials as artificial molecules
Derek S. Wang, Christopher J. Ciccarino, Johannes Flick +1
Two-dimensional materials can be crafted with structural precision approaching the atomic scale, enabling quantum defects-by-design. These defects are frequently described as artif…
Weak-to-Strong Light-Matter Coupling and Dissipative Dynamics from First Principles
Derek S. Wang, Tomáš Neuman, Johannes Flick +1
Cavity-mediated light-matter coupling can dramatically alter opto-electronic and physico-chemical properties of a molecule. Ab initio theoretical predictions of these systems need…