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DOE OSTI2026

Ab Initio Polariton Transport Dynamics with the Classical Path Approximation

We present an ab initio framework for simulating polariton transport dynamics based on the classical path approximation (CPA). The quantum dynamics of polariton transport involves simulating many electronic degrees of freedom, making a fully ab initio dynamics simulation computationally expensive. We demonstrate that the CPA, which removes the need for excited-state nuclear gradients, is well-suited for polaritonic systems because collective light–matter coupling leads to vanishing excited-state forces. Benchmark comparisons between CPA and full evaluation of the excited-state forces show excellent agreement for polariton transport results in model light–matter systems such as polariton group velocities and mean-squared displacements. Ab initio simulations of polariton transport using CPA reproduce key physical trends that are observed in experiments with BODIPY molecules. Our work establishes the CPA as a highly efficient tool for ab initio investigations of transport and energy flow in hybrid light–matter systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Roadmap for Photonics with 2D Materials

Triggered by advances in atomic-layer exfoliation and growth techniques, along with the identification of a wide range of extraordinary physical properties in self-standing films consisting of one or a few atomic layers, two-dimensional (2D) materials such as graphene, transition metal dichalcogenides (TMDs), and other van der Waals (vdW) crystals now constitute a broad research field expanding in multiple directions through the combination of layer stacking and twisting, nanofabrication, surface-science methods, and integration into nanostructured environments. Photonics encompasses a multidisciplinary subset of those directions, where 2D materials contribute remarkable nonlinearities, long-lived and ultraconfined polaritons, strong excitons, topological and chiral effects, susceptibility to external stimuli, accessibility, robustness, and a completely new range of photonic materials based on layer stacking, gating, and the formation of moiré patterns. These properties are being leveraged to develop applications in electro-optical modulation, light emission and detection, imaging and metasurfaces, integrated optics, sensing, and quantum physics across a broad spectral range extending from the far-infrared to the ultraviolet, as well as enabling hybridization with spin and momentum textures of electronic band structures and magnetic degrees of freedom. The rapid expansion of photonics with 2D materials as a dynamic research arena is yielding breakthroughs, which this Roadmap summarizes while identifying challenges and opportunities for future goals and how to meet them through a wide collection of topical sections prepared by leading practitioners.

2D materials↗

DOE OSTI2026

Light storage, retrieval, and controllable interference in an atomic tripod system

Highly efficient quantum memories are essential for advancing quantum information processing technologies, including scalable quantum computing and quantum networks. We experimentally demonstrate a light storage and retrieval protocol in a tripod system using an ensemble of laser-cooled 87 Rb atoms. The tripod system, which consists of three ground states and an excited state, offers rich dynamics: its use to coherently store and retrieve a weak probe pulse in the 87 Rb 𝐹 = 1 ground-state manifold leads to the interference of two spin-wave excitations during storage time that translate to an interference in the peak intensity of the retrieved probe pulse. Our work shows that these interferences, which manifest when varying the pulse sequence or energy level structure, can be controlled experimentally by varying the storage time, optical phase, and magnetic field strength. Theoretical simulations exhibit excellent agreement with the experimental results. In conclusion, this work demonstrates the rich dynamics and versatile capabilities of atomic tripod systems for light storage and retrieval, with key advantages over conventional Λ systems, highlighting the potential of atomic tripod systems for applications in quantum information processing, quantum synchronization, and atomic memory protocols.

Coherent control↗

DOE OSTI2025

Cavity-assisted magnetization switching in a quantum spin-phonon chain

Néel order switching in antiferromagnets has typically required intense optical driving, leading to substantial heating and limited efficiency. By placing antiferromagnets inside a terahertz-driven optical cavity, we propose a multi-particle mechanism for Néel order switching that benefits from reduced heating. Our analysis reveals that phonons are indispensable to this mechanism. A driven cavity mode couples to a spin-phonon chain, with all excitations dissipating energy through external baths. Mean-field analysis shows that cavity photons induce sublattice spin-density imbalance—an intrinsic symmetry-breaking effect absent without the cavity. Contrary to known (1–10 V/nm) laser fields required to switch the Néel order, our mechanism enables switching at remarkably low laser fields (1–5 V/μm), selectively targeting low-energy and perpendicular magnon modes. By virtue of the suppressed heating, the switching remains highly tunable through laser fluence, damping, and photon loss, establishing a low-dissipation route toward cavity-assisted opto-spintronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Multiplet lines in seeded stimulated Mn 𝐾⁢𝛼 1 x-ray emission

We report the successful resolution of the multiplet structure of 𝐾⁢𝛼 1 x-ray emission in manganese (Mn) complexes through seeded stimulated x-ray emission spectroscopy (seeded S-XES). Using a femtosecond pump pulse above the Mn 𝐾 edge to generate simultaneous 1⁢𝑠 core holes, and a second-color tunable seed pulse to initiate the stimulated emission process, we were able to enhance individual lines within the 𝐾⁢𝛼 1 emission. This approach allows to resolve the fine multiplet features that are obscured by lifetime broadening in conventional (spontaneous) Mn 𝐾⁢𝛼 XES. The work builds on our previous observation that S-XES from Mn(II) and Mn(VII) complexes pumped at high intensities can exhibit stimulated emission without sacrificing the chemical sensitivity to oxidation states. Furthermore, this technique opens the door to controlled high-resolution electronic structure spectroscopy in transition-metal complexes beyond the core-hole lifetime, with potential applications in catalysis, inorganic chemistry, and materials science.

Chemical Physics & Physical Chemistry↗

DOE OSTI2025

Dynamical phase transition in a strongly hybridized phonon-triplon chain

In this article, we study a dimerized spin-1/2 chain, such as CuGeO 3 , hosting triplon excitations coupled to optical phonons under weak terahertz laser driving. Both phonons and triplons weakly lose energy into the surrounding baths, forming a non-equilibrium steady state. In the strong phonon-triplon coupling regime, phonons near the two-triplon continuum hybridize strongly with triplons. Using mean-field Lindblad dynamics, we show that strong hybridization induces sharp first-order phase transitions—either single or simultaneous double—in the emission spectrum, mainly due to nonlinearities in the chain and the instantaneous breaking of spatial inversion symmetry, as captured by the phonon displacement. Using mean-field Floquet analysis of harmonic modes in both sectors, we analytically confirm the existence of these phase transitions. Furthermore, we map the complete steady-state phase diagram by varying key control parameters and provide experimentally relevant parameters for observing these transitions in laser-driven CuGeO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Coherent anti-Stokes Raman scattering with squeezed light: CARS for quantum-enhanced spectroscopy and imaging

We theoretically investigate quantum-enhanced coherent anti-Stokes Raman scattering (CARS) using squeezed light to amplify vibrational transition rates at low photon flux. Quantum sensing approaches are needed for nondestructive nanometrology such as in bioimaging where reduced photodamage is desired while retaining resolution and sensitivity. We analyze both single-mode squeezing applied to the pump field and two-mode squeezing between the pump and Stokes fields. We also show that the ordering of displacement and squeezing operations—whether displacement precedes squeezing or squeezing precedes displacement—has an impact on the resulting CARS transition amplitudes due to a difference in the photon number and the quantum-enhancement coefficients, with the latter offering a stronger enhancement in the case of two modes squeezing of the pump and Stokes under experimentally accessible conditions. Furthermore, our calculations capture these quantum enhancements through the intrinsic photon-number correlations of squeezed light, eliminating the need for interferometric detection or higher pump powers that are otherwise required to reach comparable sensitivities in classical CARS. Finally, we outline a quantum plasmonic extension of our model in which local field enhancements caused by surface plasmon excitation in metallic nanoparticles can be incorporated via mode-selective field amplification factors, offering a pathway toward combining squeezed-light quantum optics with surface-enhanced nanoscale spectroscopy and imaging.

Atomic & molecular structure↗

DOE OSTI2025

Enhanced quantum radiation with flying-focus laser pulses

The emission of a photon by an electron in an intense laser field is one of the most fundamental processes in electrodynamics and underlies the many applications that utilize high-energy photon beams. This process is typically studied for electrons colliding head-on with a stationary-focus laser pulse. Here, we show that the energy lost by electrons in the quantum regime and the yield of emitted photons can be substantially increased by replacing a stationary-focus pulse with an equal-energy flying-focus pulse whose focus co-propagates with the electrons. Furthermore, these advantages of the flying focus result from the energy loss and the photon yield scaling more favorably with the interaction time than the laser intensity in the quantum regime, with the latter also holding in the classical regime. Monte Carlo simulations of electrons colliding with equal-energy stationary and flying-focus laser pulses demonstrate these advantages.

Compton scattering↗

DOE OSTI2025

Large inverse Faraday effect for Rydberg states of free atoms and isolated donors in semiconductors

We report on the induction of magnetization in Rydberg systems by means of the inverse Faraday effect and propose the appearance of the effect in two such systems: Rydberg atoms proper and shallow dopants in semiconductors. Rydberg atoms are characterized by a large orbital radius. This large radius gives such excited states a large angular moment, which when driven with circularly polarized light translates to a large effective magnetic field $\mathscr{B}$ eff . We calculate this effect to generate effective magnetic fields of O⁡(1⁢ µ⁢T)×($\frac{ω}{1THz}$) -1 ⁢ ($\frac{\mathscr{I}}{10Wcm^{-2}}$)⁢n 4 in the Rydberg states of atoms such as Rb and Cs for off-resonant photon beams with frequency ω and intensity $\mathscr{I}$ expressed in units of the denominators and n the principal quantum number. Additionally, terahertz spectroscopy of phosphorus-doped silicon reveals a large cross section for excitation of shallow dopants to Rydberg-like states, which even for small n have the potential to be driven similarly with circularly polarized light to produce an even larger magnetization. Our theoretical calculations estimate $\mathscr{B}$ eff as O⁡(10 2 T) for Si:P with a beam intensity of 10 8 Wcm -2 .

36 MATERIALS SCIENCE↗

DOE OSTI2025

Continuum model of strong light-matter coupling for molecular polaritons

Strong coupling between light and matter generates hybrid polariton modes. We present a continuum formalism that expresses the polariton modes in terms of light and matter densities of states (DOS). We derive exact expressions for the light and matter DOS for a planar cavity containing a strongly dispersive dielectric.We show that these DOS depend exclusively on the linear response of the cavity components, i.e., the reflectance of the mirrors and the susceptibility of the dielectric. Here, we further show that, within the strong coupling regime, the light and matter DOS are well approximated by coupled mode theory. Altogether, our continuum formalism offers a unified treatment of polaritons that connects the framework of light-matter coupling with that of linear dispersion.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Second harmonic generation in topological insulators under quantizing magnetic fields

We theoretically investigate the second harmonic generation (SHG) of topological insulator surface states in a perpendicular magnetic field. Our theory is based on the microscopic expression of the second-order magneto-optical conductivity developed from the density matrix formalism, taking into account hexagonal warping effects on the surface states' band structure. Using numerically exact Landau-level energies and wave functions including hexagonal warping, we calculate the spectrum of SHG conductivities under normal incidence for different values of magnetic field and chemical potential. The imaginary parts of the SHG conductivities show prominent resonant peaks corresponding to one-photon and two-photon inter-Landau-level transitions. Treating the hexagonal warping term perturbatively, these transitions are clarified analytically within a perturbation theory from which approximate selection rules for the allowable optical transitions for SHG are determined. Furthermore, our results show extremely high SHG susceptibility that is easily tunable by magnetic field and doping level for topological surface states in the far-infrared regime, exceeding that of many conventional nonlinear materials. This work highlights the key role of hexagonal warping effects in generating second-order optical responses and provides insights into the nonlinear magneto-optical properties of the topological insulators.

Landau levels↗

DOE OSTI2026

Coupled Lindblad Pseudomode Theory for Simulating Open Quantum Systems

Coupled Lindblad pseudomode theory is a promising approach for simulating non-Markovian quantum dynamics on both classical and quantum platforms, with dynamics that can be realized as a quantum channel. We provide theoretical evidence that the number of coupled pseudomodes only needs to scale as polylog⁡(𝑇/𝜖) in the simulation time 𝑇 and precision 𝜖. Inspired by the realization problem in control theory, we also develop a robust numerical algorithm for constructing the coupled modes that avoid the nonconvex optimization required by existing approaches. We demonstrate the effectiveness of our method by computing population dynamics and absorption spectra for the spin-boson model. Furthermore, this Letter provides a significant theoretical and computational improvement to the coupled Lindblad framework, which impacts a broad range of applications from classical simulations of quantum impurity problems to quantum simulations on near-term quantum platforms.

Anderson impurity model↗

DOE OSTI2025

High-Power Clock Laser Spectrally Tailored for High-Fidelity Quantum State Engineering

Highly frequency-stable lasers are ubiquitous tools for optical-frequency metrology, precision interferometry, and quantum information science. While making a universally applicable laser is unrealistic, spectral noise can be tailored for specific applications. Here we report a high-power 698-nm clock laser with a maximum output of 4W and minimized frequency noise up to a few kHz Fourier frequency, together with long-term instability of 3.5 × 10 −17 at one to thousands of seconds. The laser-frequency noise is precisely characterized with atom-based spectral analysis that employs a pulse sequence designed to suppress sensitivity to intensity noise. This method provides universally applicable tunability of the spectral response and analysis of quantum sensors over a wide frequency range. With the optimized laser system characterized by this technique, we achieve an average single-qubit Clifford gate fidelity of up to 𝐹$^2_1$ = 0.999⁢64⁢(3) when simultaneously driving 3000 optical qubits with a homogeneous Rabi frequency ranging from 10 Hz to 1 kHz. This result represents the highest single optical-qubit-gate fidelity for a large number of atoms.

atomic gases↗

DOE OSTI2025

Polaritonic quantum matter

Polaritons are quantum mechanical superpositions of photon states with elementary excitations in molecules and solids. The light–matter admixture causes a characteristic frequency-momentum dispersion shared by all polaritons irrespective of the microscopic nature of material excitations that could entail charge, spin, lattice or orbital effects. Polaritons retain the strong nonlinearities of their matter component and simultaneously inherit ray-like propagation of light. Polaritons prompt new properties, enable new opportunities for spectroscopy/imaging, empower quantum simulations and give rise to new forms of synthetic quantum matter. Here, we review the emergent effects rooted in polaritonic quasiparticles in a wide variety of their physical implementations. We present a broad portfolio of the physical platforms and phenomena of what we term polaritonic quantum matter. We discuss the unifying aspects of polaritons across different platforms and physical implementations and focus on recent developments in: polaritonic imaging, cavity electrodynamics and cavity materials engineering, topology and nonlinearities, as well as quantum polaritonics.

light–matter interaction↗

DOE OSTI2026

Many-body entanglement in solid-state emitters

The preparation and control of quantum states lie at the heart of quantum information science. Recent advances in solid-state quantum emitters (QEs) and nanophotonics have transformed the landscape of quantum photonic technologies, enabling scalable generation of quantum states of light and matter. A new frontier in solid-state quantum photonics is the engineering of many-body interactions between QEs and photons to achieve robust coherence and controllable many-body entanglement. These entangled states, including photonic graph and cluster states, superradiant emission and emergent quantum phases, are promising for quantum computation, sensing and simulation. However, intrinsic inhomogeneities and decoherence in solid-state platforms pose considerable challenges in realizing such complex entangled states. This Review provides an overview of fundamental many-body interactions and dynamics at the light–matter interfaces of solid-state QEs and discusses recent advances in mitigating decoherence and harnessing robust many-body coherence.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Extended Gutzwiller Approximation for Nonlocal Electron-Electron and Electron-Boson Correlations (I): The Theory

Understanding electron-electron and electron-photon correlations is central to uncovering the fundamental mechanisms governing material properties, particularly in systems where strong interactions give rise to emergent phenomena such as superconductivity, magnetism, and polaritonic effects. These correlations play a pivotal role in cavity quantum materials, where hybridized light-matter states enable quantum control over electronic properties. However, capturing both local and nonlocal correlations in these systems presents a significant theoretical challenge. In this work, we extend the Gutzwiller wavefunction method to include nonlocal electron-photon and electron-electron interactions, providing a unified framework to study the intricate interplay between these effects. Our approach accurately captures the long-range correlations induced by photon exchange, enabling the exploration of exotic quantum phases and the effects of cavity coupling on electronic structure. By benchmarking the method across coupling regimes, we reveal the critical role of nonlocal correlations in stabilizing phases, such as superconducting and insulating states, that are inaccessible through local interactions alone. This generalized Gutzwiller framework offers a versatile tool for understanding and designing materials that harness the transformative potential of strong light-matter coupling.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Modeling Strong Light-Matter Coupling in Correlated Systems: State-Averaged Cavity Quantum Electrodynamics Complete Active Space Self-Consistent Field Theory

The description of strongly correlated systems interacting with quantized cavity modes poses significant theoretical challenges due to the combinatorial scaling of electronic and photonic degrees of freedom. Recent advances addressing this complexity include cavity quantum electrodynamics (QED) generalizations of complete active space configuration interaction and density matrix renormalization group methods. In this work, we introduce a QED extension of state-averaged complete active space self-consistent field theory, which incorporates cavity-induced correlations through a second-order orbital optimization framework with robust convergence properties. The method is implemented using both photon number state and coherent state representations, with the latter showing robust origin invariance in the energies regardless of the completeness of the photonic Fock space. The implementation enables symmetry-free orbital relaxations to account for photon-mediated symmetry breaking in polaritonic systems. Numerical validation on lithium hydride, hydroxide anion, and magnesium hydride cation demonstrates that this method achieves significantly improved accuracy in modeling ground-state and polariton potential energy surfaces compared to QED-CASCI in a fixed orbital basis. In these studies, we reach sub-kcal/mol accuracy in potential energy surface in much smaller active spaces than are required for QED-CASCI. This advancement provides a more robust approach for studying cavity-altered chemical landscapes for ground and exited strongly coupled systems.

CASSCF↗

DOE OSTI2025

Engineering anisotropic electrodynamics at the graphene/CrSBr interface

Abstract Graphene is a privileged 2D platform for hosting confined light-matter excitations known as surface plasmon polaritons (SPPs), as it possesses low intrinsic losses and a high degree of optical confinement. However, the isotropic nature of graphene limits its ability to guide and focus SPPs, making it less suitable than anisotropic elliptical and hyperbolic materials for polaritonic lensing and canalization. Here, we present graphene/CrSBr as an engineered 2D interface that hosts highly anisotropic SPP propagation across mid-infrared and terahertz energies. Using scanning tunneling microscopy, scattering-type scanning near-field optical microscopy, and first-principles calculations, we demonstrate mutual doping in excess of 10 13 cm –2 holes/electrons between the interfacial layers of graphene/CrSBr. SPPs in graphene activated by charge transfer interact with charge-induced electronic anisotropy in the interfacial doped CrSBr, leading to preferential SPP propagation along the quasi-1D chains that compose each CrSBr layer. This multifaceted proximity effect both creates SPPs and endows them with anisotropic propagation lengths that differ by an order-of-magnitude between the in-plane crystallographic axes of CrSBr.

Science & Technology - Other Topics↗