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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Light-induced electron dynamics of molecules in cavities: comparison of model Hamiltonians

The rapidly expanding field of polaritonic chemistry requires accurate theoretical simulations to understand new phenomena at the atomic scale. Computing the optoelectronic properties of molecules using established electronic structure methods is a careful balance of accuracy and computational expense, and expanding these methods to quantum electrodynamics to describe coupled cavity-molecule systems is an active topic of development. Key to these methods are the Hamiltonian operators representing the photon cavity modes. The recently introduced quantum electrodynamics time-dependent configuration interaction (QED-TDCI) method allows for the combination of electron dynamics simulations with quantum electrodynamics, enabling the simulation of time-dependent optoelectronic properties of cavity-molecule systems. Using this method, a comparison of two many-state QED Hamiltonians—the Pauli-Fierz and quantum Rabi model Hamiltonians—is presented, with a particular focus on time-dependent properties in applied electric fields.

Peyton, Benjamin G. (ORCID:0000000163190751)↗
DOE OSTI2022

Perturbative Diagonalization for Time-Dependent Strong Interactions

We present a systematic method to implement a perturbative Hamiltonian diagonalization based on the time-dependent Schrieffer-Wolff transformation. Applying our method to strong parametric interactions we show how, even in the dispersive regime, full Rabi model physics is essential to describe the dressed spectrum. Our results unveil several qualitatively different results, including realization of large energy-level shifts, tunable in magnitude and sign with the frequency and amplitude of the pump mediating the parametric interaction. Crucially, Bloch-Siegert shifts, typically thought to be important only in the ultrastrong or deep-strong coupling regimes, can be rendered large even for weak dispersive interactions to realize points of exact cancelation of dressed shifts (“blind spots”) at specific pump frequencies. The framework developed here highlights the rich physics accessible with time-dependent interactions and serves to significantly expand the functionalities for control and readout of strongly interacting quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Quantum Interference in Two-Atom Resonant X-ray Scattering of an Intense Attosecond Pulse

We theoretically investigate resonant x-ray scattering from two noninteracting Ne+ ions driven by an intense attosecond pulse using a nonrelativistic, QED-based time-dependent framework. Our model includes Rabi oscillations, photoionization, Auger decay, and quantum interference among elastic scattering and resonance fluorescence pathways. We analyze how the total scattering signal depends on pulse intensity, atomic configuration, and initial electronic state. We find that the total resonant scattering yield exceeds its nonresonant counterpart; the angular dependence of the signal qualitatively resembles a two-atom structure factor; and the visibility of interference fringes is sensitive to pulse area and the initial electronic state. Only a subset of final states reached via resonance fluorescence exhibits interference, determined by the indistinguishability of photon emission pathways. Fringe visibility is maximized in the linear scattering regime, where ionization is minimal and resonance fluorescence pathways can be largely indistinguishable. These results highlight optimal conditions for applying ultrafast resonant x-ray scattering to single-particle imaging.

Venkatesh, Akilesh↗
DOE OSTI2026

On-Chip Cavity Electroacoustics Using Lithium Niobate Phononic Crystal Resonators

Mechanical systems are pivotal in quantum technologies because of their long coherent time and versatile coupling to qubit systems. So far, the coherent and dynamic control of gigahertz-frequency mechanical modes mostly relies on optomechanical coupling and piezoelectric coupling to superconducting qubits. Here, we demonstrate on-chip cavity electroacoustic dynamics using our microwave-frequency electrically modulated phononic crystal resonators on lithium niobate. Leveraging the high dispersion of phononic crystal, our acoustic modes space unevenly in the frequency spectrum, emulating atomic energy levels. Atomiclike transitions between different acoustic modes are selectively achieved by applying electrical fields to modulate acoustic modes via the nonlinear piezoelectricity of lithium niobate. Among two modes, we demonstrate Autler-Townes splitting, ac Stark shift, and Rabi oscillation with a maximum cooperativity of 4.18. Extending to three modes, we achieve nonreciprocal frequency conversions with an isolation up to 20 dB. Nonreciprocity can be tuned by the time delay between the two modulating pulses. Finally, our cavity electroacoustic platform could find broad applications in sensing, microwave signal processing, acoustic computing, and quantum acoustics.

Rabi model↗
DOE OSTI2022

Atom Interferometry with Floquet Atom Optics

Floquet engineering offers a compelling approach for designing the time evolution of periodically driven systems. We implement a periodic atom-light coupling to realize Floquet atom optics on the strontium 1 S 0 - 3 P 1 transition. These atom optics reach pulse efficiencies above 99.4% over a wide range of frequency offsets between light and atomic resonance, even under strong driving where this detuning is on the order of the Rabi frequency. Moreover, we use Floquet atom optics to compensate for differential Doppler shifts in large momentum transfer atom interferometers and achieve state-of-the-art momentum separation in excess of 400 ℏ⁢k. In conclusion, this technique can be applied to any two-level system at arbitrary coupling strength, with broad application in coherent quantum control.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

The absence of observable proton decay in a global SU(5) F-theory model

We begin with an E 8 × E 8 Heterotic model broken to an SU(5) gauge × U(1) X and a twin SU(5) gauge × U(1) X , where one SU(5) and its spectrum is identified as the visible sector while the other can be identified as a hidden twin sector. In both cases we obtain the minimal supersymmetric standard model (MSSM) spectrum after Wilson-line symmetry-breaking enhanced by a low energy R-parity and $Z$$^{R}_{4}$ symmetry. We argue that there will not be any observable proton decay in this model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Automating Rabi & Ramsey Measurements via ML

As quantum computers scale up, the manual process of qubit tune-up becomes increasingly impractical due to its time-consuming and repetitive nature. While existing research has explored some automation techniques, many models remain underutilized for this purpose. This research aims to answer the question: is qubit tune-up able to be automated using the Long Short-Term Memory (LSTM) model? For the purposes of this project, only the rabi and ramsey measurement cycle was automated. These measurements are used to fine-tune a rough qubit frequency by repeating them until the optimal qubit frequency is obtained. The LSTM model uses the qubit frequency at one time step to forecast the qubit frequency at the next time step. A rabi-ramsey simulation was made to fabricate a dataset to train and test the LSTM model. As the model was trained, the error of the model decreased. Although there wasn't enough training data to generate perfect predictions, this shows it is possible to utilize forecasting models in automating the tune-up process.

Roberts, Rachel↗
DOE OSTI2024

Automating Rabi & Ramsey Measurements via ML

As quantum computers scale up, the manual process of qubit tune-up becomes increasingly impractical due to its time-consuming and repetitive nature. While existing research has explored some automation techniques, many models remain underutilized for this purpose. This research aims to answer the question: can qubit tune-up be automated using the Long Short-Term Memory (LSTM) model? For the purposes of this project, only the rabi and ramsey measurement cycle was automated. These measurements are used to fine-tune a rough qubit frequency by repeating them until the optimal qubit frequency is obtained. The LSTM model uses the qubit frequency at one time step to forecast the qubit frequency at the next time step. A rabi-ramsey simulation was made to fabricate a dataset to train and test the LSTM model. As the model was trained, the error of the model decreased. Although there wasn t enough training data to generate perfect predictions, this shows it is possible to utilize forecasting models in automating the tune-up process.

Roberts, Rachel↗
DOE OSTI2024

Automating Rabi & Ramsey Measurements via Machine Learning

As quantum computers scale up, the manual process of qubit tune-up becomes increasingly impractical due to its time-consuming and repetitive nature. While existing research has explored some automation techniques, many models remain underutilized for this purpose. This research aims to answer the question: can qubit tune-up be automated using the Long Short-Term Memory (LSTM) model? For the purposes of this project, only the rabi and ramsey measurement cycle was automated. These measurements are used to fine-tune a rough qubit frequency by repeating them until the optimal qubit frequency is obtained. The LSTM model uses the qubit frequency at one time step to forecast the qubit frequency at the next time step. A rabi-ramsey simulation was made to fabricate a dataset to train and test the LSTM model. As the model was trained, the error of the model decreased. Although there wasn't enough training data to generate perfect predictions, this shows it is possible to utilize forecasting models in automating the tune-up process.

Roberts, Rachel↗
DOE OSTI2026

Nonlinear reversal of photoexcitation on the attosecond time scale improves ultrafast X-ray diffraction images

The complex refractive index of a material governs its light-matter interactions, with intense light fields enabling tailored nonlinear optical responses. In the X-ray regime, rapid photoionization limits the potential of nonlinear techniques by inducing irreversible electronic damage. Here we demonstrate that intense, sub-femtosecond X-ray pulses, shorter than typical Auger decay times, can partially reverse photoexcitation via stimulated emission near atomic resonances. By analyzing thousands of coherent diffraction patterns and ion spectra from neon nanoparticles exposed to sub-fs and 15-fs pulses, we observe enhanced X-ray diffraction alongside reduced energy absorption for sub-fs pulses. Theoretical modeling attributes this to dynamics akin to Rabi flopping that prolong the lifetime of resonant states and suppress electronic bleaching. These findings suggest that ultrashort, intense X-ray pulses enable active control of X-ray refractive index and damage pathways, opening avenues for improved high-resolution imaging and nonlinear spectroscopy in complex nanoscale systems.

Ulmer, Anatoli [Universität Hamburg (Germany)] (OR↗
DOE OSTI2022

Path sampling of recurrent neural networks by incorporating known physics

Recurrent neural networks have seen widespread use in modeling dynamical systems in varied domains such as weather prediction, text prediction and several others. Often one wishes to supplement the experimentally observed dynamics with prior knowledge or intuition about the system. While the recurrent nature of these networks allows them to model arbitrarily long memories in the time series used in training, it makes it harder to impose prior knowledge or intuition through generic constraints. In this work, we present a path sampling approach based on principle of Maximum Caliber that allows us to include generic thermodynamic or kinetic constraints into recurrent neural networks. We show the method here for a widely used type of recurrent neural network known as long short-term memory network in the context of supplementing time series collected from different application domains. These include classical Molecular Dynamics of a protein and Monte Carlo simulations of an open quantum system continuously losing photons to the environment and displaying Rabi oscillations. Our method can be easily generalized to other generative artificial intelligence models and to generic time series in different areas of physical and social sciences, where one wishes to supplement limited data with intuition or theory based corrections.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Molecular polariton electroabsorption

Abstract We investigate electroabsorption (EA) in organic semiconductor microcavities to understand whether strong light-matter coupling non-trivially alters their nonlinear optical [ $${\chi }^{(3)}\left(\omega,{{{{\mathrm{0,0}}}}}\right)$$ χ ( 3 ) ω , 0, 0 ] response. Focusing on strongly-absorbing squaraine (SQ) molecules dispersed in a wide-gap host matrix, we find that classical transfer matrix modeling accurately captures the EA response of low concentration SQ microcavities with a vacuum Rabi splitting of $$\hslash \Omega \approx 200$$ ℏ Ω ≈ 200 meV, but fails for high concentration cavities with $$\hslash \Omega \approx 420$$ ℏ Ω ≈ 420 meV. Rather than new physics in the ultrastrong coupling regime, however, we attribute the discrepancy at high SQ concentration to a nearly dark H-aggregate state below the SQ exciton transition, which goes undetected in the optical constant dispersion on which the transfer matrix model is based, but nonetheless interacts with and enhances the EA response of the lower polariton mode. These results indicate that strong coupling can be used to manipulate EA (and presumably other optical nonlinearities) from organic microcavities by controlling the energy of polariton modes relative to other states in the system, but it does not alter the intrinsic optical nonlinearity of the organic semiconductor inside the cavity.

42 ENGINEERING↗
DOE OSTI2024

Probing plexciton emission from 2D materials on gold nanotrenches

Probing strongly coupled quasiparticle excitations at their intrinsic length scales offers unique insights into their properties and facilitates the design of devices with novel functionalities. In this work, we investigate the formation and emission characteristics of plexcitons, arising from the interaction between surface plasmons in narrow gold nanotrenches and excitons in monolayer WSe 2 . We study this strong plasmon–exciton coupling in both the far-field and the near-field. Specifically, we observe a Rabi splitting in the far-field reflection spectra of about 80 meV under ambient conditions, consistent with our theoretical modeling. Using a custom-designed near-field probe, we find that plexciton emission originates predominantly from the lower-frequency branch, which we can directly probe and map its local field distribution. We precisely determine the plexciton's spatial extension, similar to the trench width, with nanometric precision by collecting spectra at controlled probe locations. Our work opens exciting prospects for nanoscale mapping and engineering of plexcitons in complex nanostructures with potential applications in nanophotonic devices, optoelectronics, and quantum electrodynamics in nanoscale cavities.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Size-dependent errors in real-time electron density propagation

Real-time (RT) electron density propagation with time-dependent density functional theory (TDDFT) or Hartree–Fock (TDHF) is one of the most popular methods to model the charge transfer in molecules and materials. However, both RT-TDHF and RT-TDDFT within the adiabatic approximation are known to produce inaccurate evolution of the electron density away from the ground state in model systems, leading to large errors in charge transfer and erroneous shifting of peaks in absorption spectra. Given the poor performance of these methods with small model systems and the widespread use of the methods with larger molecular and material systems, here we bridge the gap in our understanding of these methods and examine the size-dependence of errors in RT density propagation. We analyze the performance of RT density propagation for systems of increasing size during the application of a continuous resonant field to induce Rabi-like oscillations, during charge-transfer dynamics, and for peak shifting in simulated absorption spectra. We find that the errors in the electron dynamics are indeed size dependent for these phenomena, with the largest system producing the results most aligned with those expected from linear response theory. The results suggest that although the RT-TDHF and RT-TDDFT methods may produce severe errors for model systems, the errors in charge transfer and resonantly driven electron dynamics may be much less significant for more realistic, large-scale molecules and materials.

Chemistry↗
DOE OSTI2023

"Reducing Detailed Vehicle Energy Dynamics to Physics-Like Models"

The energy demand of vehicles, particularly in unsteady drive cycles, is affected by complex dynamics internal to the engine and other powertrain components. Yet, in many applications, particularly macroscopic traffic flow modeling and optimization, structurally simple approximations to the complex vehicle dynamics are needed that nevertheless reproduce the correct effective energy behavior. This work presents a systematic model reduction pipeline that starts from complex vehicle models based on the Autonomie software and derives a hierarchy of simplified models that are fast to evaluate, easy to disseminate in open-source frameworks, and compatible with optimization frameworks. The pipeline, based on a virtual chassis dynamometer and subsequent approximation strategies, is reproducible and is applied to six different vehicle classes to produce concrete explicit energy models that represent an average vehicle in each class and leverage the accuracy and validation work of the Autonomie software.

Khoudari, Nour↗
DOE OSTI2026

Polariton Control of Molecular Charge Transfer in Perylene Diimide Semiconductors

We report the modulation of molecular charge transfer in a bay-substituted perylene diimide derivative embedded in a planar distributed Bragg reflector microcavity. Angle-resolved reflectance spectra confirm the formation of upper and lower polaritons with clear Rabi splitting, indicating strong coupling between the cavity mode and molecular excitons. Using broadband transient absorption spectroscopy, we compare the ultrafast dynamics of cavity and non-cavity films. While excited-state absorption and stimulated emission pathways remain largely unchanged, kinetic modeling reveals a moderate increase in the charge transfer rate and yield under strong coupling. This enhancement is attributed to a reduction in the effective driving force via the formation of the lower polariton, placing the system deeper into the Marcus inverted regime. Our results demonstrate a promising non-chemical method leveraging cavity quantum electrodynamics to modulate charge separation processes in molecular semiconductors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

A dissipation-induced superradiant transition in a strontium cavity-QED system

Driven-dissipative many-body systems are ubiquitous in nature and a fundamental resource for quantum technologies. However, they are also complex and hard to model because they cannot be described by the standard tools in equilibrium statistical mechanics. Probing nonequilibrium critical phenomena in pristine setups can illuminate fresh perspectives on these systems. Here, we use an ensemble of cold 88 Sr atoms coupled to a driven high-finesse cavity to study the cooperative resonance fluorescence (CRF) model, a classic driven-dissipative model describing coherently driven dipoles superradiantly emitting light. We observe its nonequilibrium phase diagram characterized by a second-order phase transition. Below a critical drive strength, the atoms quickly reach the so-called superradiant steady state featuring a macroscopic dipole moment; above the critical point, the atoms undergo persistent Rabi-like oscillations. At longer times, spontaneous emission transforms the second-order transition into a discontinuous first-order transition. Our observations pave the way for harnessing robust entangled states and exploring boundary time crystals in driven-dissipative systems.

Science & Technology - Other Topics↗