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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Ab initio polaritonic potential-energy surfaces for excited-state nanophotonics and polaritonic chemistry

Advances in nanophotonics, quantum optics, and low-dimensional materials have enabled precise control of light–matter interactions down to the nanoscale. Combining concepts from each of these fields, there is now an opportunity to create and manipulate photonic matter via strong coupling of molecules to the electromagnetic field. Toward this goal, here we demonstrate a first principles framework to calculate polaritonic excited-state potential-energy surfaces, transition dipole moments, and transition densities for strongly coupled light–matter systems. In particular, we demonstrate the applicability of our methodology by calculating the polaritonic excited-state manifold of a formaldehyde molecule strongly coupled to an optical cavity. This proof-of-concept calculation shows how strong coupling can be exploited to alter photochemical reaction pathways by influencing avoided crossings with tuning of the cavity frequency and coupling strength. Therefore, by introducing an ab initio method to calculate excited-state potential-energy surfaces, our work opens a new avenue for the field of polaritonic chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Super-resolved time–frequency measurements of coupled phonon dynamics in a 2D quantum material

Abstract Methods to probe and understand the dynamic response of materials following impulsive excitation are important for many fields, from materials and energy sciences to chemical and neuroscience. To design more efficient nano, energy, and quantum devices, new methods are needed to uncover the dominant excitations and reaction pathways. In this work, we implement a newly-developed superlet transform—a super-resolution time-frequency analytical method—to analyze and extract phonon dynamics in a laser-excited two-dimensional (2D) quantum material. This quasi-2D system, 1 T -TaSe 2 , supports both equilibrium and metastable light-induced charge density wave (CDW) phases mediated by strongly coupled phonons. We compare the effectiveness of the superlet transform to standard time-frequency techniques. We find that the superlet transform is superior in both time and frequency resolution, and use it to observe and validate novel physics. In particular, we show fluence-dependent changes in the coupled dynamics of three phonon modes that are similar in frequency, including the CDW amplitude mode, that clearly demonstrate a change in the dominant charge-phonon couplings. More interestingly, the frequencies of the three phonon modes, including the strongly-coupled CDW amplitude mode, remain time- and fluence-independent, which is unusual compared to previously investigated materials. Our study opens a new avenue for capturing the coherent evolution and couplings of strongly-coupled materials and quantum systems.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Andreev reflection between aluminum and graphene across van der Waals barriers

We present planar aluminum superconductor–graphene junctions whose hybrid interface is engineered for couplings ranging from tunneling to the strongly coupled regime by employing an atomically thin van der Waals tunneling barrier. Without the vdW barrier, we find Al makes strongly coupled contacts with the fully proximities graphene channel underneath. Using a large band gap hexagonal boron nitride (hBN) barrier, we find the junctions always remain in the weak coupling regime, exhibiting tunneling characteristics. Using monolayer semi-conducting transition metal dichalcogenides (TMDs) such as MoS2, we realize intermediate coupling with enhanced junction conductance due to the Andreev process. In this intermediate regime, we find that junction resistance changes in discrete steps when sweeping a perpendicular magnetic field. The period of the resistance steps in the magnetic field is inversely proportional to the junction area, suggesting the physical origin of our observations is due to magnetic-field-induced vortex formation in the planar junction.

Physics↗
DOE OSTI2023

Strong collisionless coupling between an unmagnetized driver plasma and a magnetized background plasma

Fast-exploding plasmas traveling though magnetized, collisionless plasmas can occur in a variety of physical systems, such as supernova remnants, coronal mass ejections, and laser-driven laboratory experiments. To study these systems, it is important to understand the coupling process between the plasmas. Here, in this work, we develop a semi-analytical model of the parameters that characterize the strong collisionless coupling between an unmagnetized driver plasma and a uniformly and perpendicularly magnetized background plasma. In particular, we derive analytical expressions that describe the characteristic diamagnetic cavity and magnetic compression of these systems, such as their corresponding velocities, the compression ratio, and the maximum size of the cavity. The semi-analytical model is compared with collisionless 1D particle-in-cell simulations and experimental results with laser-driven plasmas. The model allows us to provide bounds for parameters that are otherwise difficult to diagnose in experiments with similar setups.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Combination of inclusive top-quark pair production cross-section measurements using ATLAS and CMS data at $ \sqrt{s} $ = 7 and 8 TeV

A combination of measurements of the inclusive top-quark pair production cross-section performed by ATLAS and CMS in proton–proton collisions at centre-of-mass energies of 7 and 8 TeV at the LHC is presented. The cross-sections are obtained using top-quark pair decays with an opposite-charge electron–muon pair in the final state and with data corresponding to an integrated luminosity of about 5 fb$^{−1}$ at $ \sqrt{s} $ = 7 TeV and about 20 fb$^{−1}$ at $ \sqrt{s} $ = 8 TeV for each experiment. The combined cross-sections are determined to be 178.5 ± 4.7 pb at $ \sqrt{s} $ = 7 TeV and $ {243.3}_{-5.9}^{+6.0} $ pb at $ \sqrt{s} $ = 8 TeV with a correlation of 0.41, using a reference top-quark mass value of 172.5 GeV. The ratio of the combined cross-sections is determined to be R$_{8/7}$ = 1.363 ± 0.032. The combined measured cross-sections and their ratio agree well with theory calculations using several parton distribution function (PDF) sets. The values of the top-quark pole mass (with the strong coupling fixed at 0.118) and the strong coupling (with the top-quark pole mass fixed at 172.5 GeV) are extracted from the combined results by fitting a next-to-next-to-leading-order plus next-to-next-to-leading-log QCD prediction to the measurements. Using a version of the NNPDF3.1 PDF set containing no top-quark measurements, the results obtained are $ {m}_t^{\textrm{pole}}={173.4}_{-2.0}^{+1.8} $ GeV and $ {\alpha}_{\textrm{s}}\left({m}_Z\right)={0.1170}_{-0.0018}^{+0.0021} $.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Simulating the Excited-State Dynamics of Polaritons with Ab Initio Multiple Spawning

Over the past decade, there has been a growth of interest in polaritonic chemistry, where the formation of hybrid light–matter states (polaritons) can alter the course of photochemical reactions. These hybrid states are created by strong coupling between molecules and photons in resonant optical cavities and can even occur in the absence of light when the molecule is strongly coupled with the electromagnetic fluctuations of the vacuum field. Here, we present a first-principles model to simulate nonadiabatic dynamics of such polaritonic states inside optical cavities by leveraging graphical processing units (GPUs). Our first implementation of this model is specialized for a single molecule coupled to a single-photon mode confined inside the optical cavity but with any number of excited states computed using complete active space configuration interaction (CASCI) and a Jaynes–Cummings-type Hamiltonian. Using this model, we have simulated the excited-state dynamics of a single salicylideneaniline (SA) molecule strongly coupled to a cavity photon with the ab initio multiple spawning (AIMS) method. We demonstrate how the branching ratios of the photodeactivation pathways for this molecule can be manipulated by coupling to the cavity. We also show how one can stop the photoreaction from happening inside of an optical cavity. Finally, we also investigate cavity-based control of the ordering of two excited states (one optically bright and the other optically dark) inside a cavity for a set of molecules, where the dark and bright states are close in energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Magnetic excitations, nonclassicality, and quantum wake spin dynamics in the Hubbard chain

Recent work has demonstrated that quantum Fisher information (QFI), a witness of multipartite entanglement, and magnetic Van Hove correlations G(r,t), a probe of local real-space real-time spin dynamics, can be successfully extracted from inelastic neutron scattering on spin systems through accurate measurements of the dynamical spin structure factor S(k,ω). In this work, we apply theoretically these ideas to the half-filled Hubbard chain with nearest-neighbor hopping, away from the strong-coupling limit. This model has nontrivial redistribution of spectral weight in S(k,ω) going from the noninteracting limit (U = 0) to strong coupling (U→∞), where it reduces to the Heisenberg quantum spin chain. We use the density matrix renormalization group to find S(k,ω), from which QFI is then calculated. We find that QFI grows with U. With realistic energy resolution it becomes capable of witnessing bipartite entanglement above U=2.5 (in units of the hopping), where it also changes slope. This point is also proximate to slope changes of the bandwidth W(U) and the half-chain von Neumann entanglement entropy. We compute G(r,t) by Fourier transforming S(k,ω). The results indicate a crossover in the short-time short-distance dynamics at low U characterized by ferromagnetic light-cone wavefronts, to a Heisenberg-type behavior at large U featuring antiferromagnetic light cones and spatially period-doubled antiferromagnetism. We find this crossover has largely been completed by U=3. Our results thus provide evidence that, in several aspects, the strong-coupling limit of the Hubbard chain is reached qualitatively already at a relatively modest interaction strength. We discuss experimental candidates for observing the G(r,t) dynamics found at low U.

1-dimensional systems↗
DOE OSTI2024

Tip‐Enhanced Imaging and Control of Infrared Strong Light‐Matter Interaction

Optical antenna resonators enable control of light‐matter interactions on the nano‐scale via electron–photon hybrid states in strong coupling. Specifically, mid‐infrared (MIR) nano‐antennas coupled to saturable intersubband transitions in multi‐quantum‐well (MQW) semiconductor heterostructures allow for the coupling strength to be tuned through antenna resonance and field intensity. Here, in this study, tip‐enhanced nano‐scale variation of antenna‐MQW coupling across the antenna is demonstrated, with a spatially‐dependent coupling strength $g_{\textrm{aq}}$ varying from 73 (strong coupling) to 24 cm -1 (weak coupling). This behavior is modeled based on the spatially dependent local constructive and destructive interference between tip and antenna fields. Using a quantum‐mechanical density‐matrix model of the MQW system with its designed values of transition dipole moment, doping density, and population decay time, the picosecond IR pulse coupling to intersubband transitions and the associated tip induced strong‐field saturation effects are described. These results present a new regime of nonlinear IR light‐matter control based on the dynamic manipulation of quantum hybrid states on the nanoscale and in the infrared, with a perspective regarding extension to molecular vibrations.

Wang, Yueying↗
DOE OSTI2021

Dark matter detection, Standard Model parameters and Intermediate Scale Supersymmetry

The vanishing of the Higgs quartic coupling at a high energy scale may be explained by Intermediate Scale Supersymmetry, where supersymmetry breaks at (10 9 -10 12 ) GeV. The possible range of supersymmetry breaking scales can be narrowed down by precise measurements of the top quark mass and the strong coupling constant. On the other hand, nuclear recoil experiments can probe Higgsino or sneutrino dark matter up to a mass of 1012 GeV. We derive the correlation between the dark matter mass and precision measurements of standard model parameters, including supersymmetric threshold corrections. The dark matter mass is bounded from above as a function of the top quark mass and the strong coupling constant. The top quark mass and the strong coupling constant are bounded from above and below respectively for a given dark matter mass. We also discuss how the observed dark matter abundance can be explained by freeze-out or freeze-in during a matter-dominated era after inflation, with the inflaton condensate being dissipated by thermal effects.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Selective isomer emission via funneling of exciton polaritons

Polaritons in organic systems has shown the potential to modify chemical properties and to mediate long-range energy transfer between individual chromophores, among other capabilities. Here, we demonstrate that strong coupling and formation of organic exciton-polaritons can be used to selectively tune the isomer emission of organic molecules. By taking advantage of their delocalized and hybrid character, polaritons emerging in the strong coupling regime open a new relaxation pathway that allows for an efficient funneling of the excitation between the molecular isomers. We implement this by strong coupling to trans-DCS (E-4-dimethylamino-4'cyanostilbene)molecules, which present two isomers in different amounts when immersed in a polymer matrix. Thanks to this new relaxation pathway, the photoexcitation that is first shared by the common polaritonic mode is then selectively funneled to the excited states of one of the isomers, recognizing pure emission from the isomeric states that do not contribute to emission under normal conditions.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2016

Coupling of Charged Particles Via Coulombic Interactions: Numerical Simulations and Resultant Kappa-Like Velocity Space Distribution Functions

A parametric study is performed using the electrostatic simulations of Randol and Christian (2014) in which the number density, n, and initial thermal speed, theta, are varied. The range of parameters covers an extremely broad plasma regime, all the way from the very weak coupling of space plasmas to the very strong coupling of solid plasmas. The first result is that simulations at the same Lambda(sub D), where Lambda(sub D) is the plasma coupling parameter, but at different combinations of n and theta, behave exactly the same. As a function of Lambda(sub D), the form of p(v), the velocity distribution function of v, the magnitude of v, the velocity vector, is studied. For intermediate to high D, heating is observed in p(v) that obeys conservation of energy, and a suprathermal tail is formed, with a spectral index that depends on Lambda(sub D). For strong coupling (Lambda(sub D) much > 1), the form of the tail is v5, consistent with the findings of Randol and Christian (2014). For weak coupling (Lambda(sub D much <1), no acceleration or heating occurs, as there is no free energy. The dependence on N, the number of particles in the simulation, is also explored. There is a subtle dependence in the index of the tail, such that v5 appears to be the N approaches infinity limit.

Randol, Brent M.↗
DOE OSTI2025

Discovery of a layered multiferroic compound Cu 1-x Mn 1+y SiTe 3 with strong magnetoelectric coupling

Multiferroic materials host both ferroelectricity and magnetism, offering potential for magnetic memory and spin transistor applications. Here, we report a multiferroic chalcogenide semiconductor Cu 1-x Mn 1+y SiTe 3 (0.04 ≤ x ≤ 0.26; 0.03 ≤ y ≤ 0.15), which crystallizes in a polar monoclinic structure (Pm space group). It exhibits a canted antiferromagnetic state below 35 kelvin, with magnetic hysteresis and remanent magnetization under 15 kelvin. We demonstrate multiferroicity and strong magnetoelectric coupling through magnetodielectric and magnetocurrent measurements. At 10 kelvin, the magnetically induced electric polarization reaches ~0.8 microcoulombs per square centimeter, comparable to the highest value in oxide multiferroics. We also observe possible room-temperature ferroelectricity. Given that multiferroicity is very rare among transition metal chalcogenides, our finding sets up a unique materials platform for designing multiferroic chalcogenides.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Self-assembly of nanocrystals into strongly electronically coupled all-inorganic supercrystals

Colloidal nanocrystals of metals, semiconductors, and other functional materials can self-assemble into long-range ordered crystalline and quasicrystalline phases, but insulating organic surface ligands prevent the development of collective electronic states in ordered nanocrystal assemblies. We reversibly self-assembled colloidal nanocrystals of gold, platinum, nickel, lead sulfide, and lead selenide with conductive inorganic ligands into supercrystals exhibiting optical and electronic properties consistent with strong electronic coupling between the constituent nanocrystals. The phase behavior of charge-stabilized nanocrystals can be rationalized and navigated with phase diagrams computed for particles interacting through short-range attractive potentials. By finely tuning interparticle interactions, the assembly was directed either through one-step nucleation or nonclassical two-step nucleation pathways. In the latter case, the nucleation was preceded by the formation of two metastable colloidal fluids.

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

Finite-temperature phase diagram of the Berenstein-Maldacena-Nastase matrix model on the lattice

We investigate the thermal phase structure of the Berenstein-Maldacena-Nastase matrix model using nonperturbative lattice Monte Carlo calculations. Our main analyses span 3 orders of magnitude in the coupling, involving systems with sizes up to 𝑁𝜏 =24 lattice sites and SU⁡(𝑁) gauge groups with 8 ≤𝑁 ≤16. In addition, we carry out extended checks of discretization artifacts for 𝑁𝜏 ≤128 and gauge group SU(4). We find results for the deconfinement temperature that interpolate between the perturbative prediction at weak coupling and the large-𝑁 dual supergravity calculation at strong coupling. While we confirm that the phase transition is first order for strong coupling, it appears to be continuous for weaker couplings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Beyond Conventional Sensing: Hybrid Plasmonic Metasurfaces and Bound States in the Continuum

Fano resonances result from the strong coupling and interference between a broad background state and a narrow, almost discrete state, leading to the emergence of asymmetric scattering spectral profiles. Under certain conditions, Fano resonances can experience a collapse of their width due to the destructive interference of strongly coupled modes, resulting in the formation of bound states in the continuum (BIC). In such cases, the modes are simultaneously localized in the nanostructure and coexist with radiating waves, leading to an increase in the quality factor, which is virtually unlimited. In this work, we report on the design of a layered hybrid plasmonic-dielectric metasurface that facilitates strong mode coupling and the formation of BIC, resulting in resonances with a high quality factor. We demonstrate the possibility of controlling Fano resonances and tuning Rabi splitting using the nanoantenna dimensions. We also experimentally demonstrate the generalized Kerker effect in a binary arrangement of silicon nanodisks, which allows for the tuning of the collective modes and creates new photonic functionalities and improved sensing capabilities. Our findings have promising implications for developing plasmonic sensors that leverage strong light-matter interactions in hybrid metasurfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multi-fluid and kinetic models of partially ionized magnetic reconnection

Magnetic reconnection in partially ionized plasmas is a ubiquitous and important phenomenon in both laboratory and astrophysical systems. Here, simulations of partially ionized magnetic reconnection with well-matched initial conditions are performed using both multi-fluid and fully-kinetic approaches. Despite similar initial conditions, the time-dependent evolution differs between the two models. In multi-fluid models, the reconnection rate locally obeys either a decoupled Sweet–Parker scaling, where neutrals are unimportant, or a fully coupled Sweet–Parker scaling, where neutrals and ions are strongly coupled, depending on the resistivity. In contrast, kinetic models show a faster reconnection rate that is proportional to the fully-coupled, bulk Alfvén speed, $v^*_A$. In this work, these differences are interpreted as the result of operating in different collisional regimes. Multi-fluid simulations are found to maintain $ν_{ni}L/v^*_A$ ≳1, where $ν_{ni}$ is the neutral–ion collision frequency and L is the time-dependent current sheet half-length. This strongly couples neutrals to the reconnection outflow, while kinetic simulations evolve to allow $ν_{ni}L/v^*_A$ <1, decoupling neutrals from the reconnection outflow. Differences in the way reconnection is triggered may explain these discrepancies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Eliashberg theory of phonon-mediated superconductivity — When it is valid and how it breaks down

We analyze the validity of Eliashberg theory of phonon-mediated superconductivity in 2D systems in light of recent extensive Monte-Carlo studies of the Holstein model. Conventional wisdom says that Eliashberg theory is applicable as long as vertex corrections remain small. For small ratio of the phonon energy Ω 0 and the Fermi energy E F , this condition is supposed to hold even when the dimensionless electron–phonon coupling λ is larger than one, i.e., in the strong coupling regime. A comparison between various quantities computed in the Migdal approximation and those computed by Quantum Monte Carlo prove that this belief is wrong, and we identify analytically some of the ways in which this breakdown occurs for various ‘‘normal state’’ properties at λ = λ cr , where λ cr = O(1). Here, the breakdown occurs at temperatures high enough that neither superconducting nor charge–density wave correlations extend over any significant range of distances, so it cannot be associated with the onset of an instability toward any of the relevant ordered ground-states — rather it is associated with the local physics of classical bipolaron formation. Still, we show that certain properties, including the superconducting Tc and the superconducting gap structure below T c , can be accurately inferred from the strong-coupling limit of Eliashberg theory at λ ≤ λ cr .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1993

A viscous-inviscid interaction method for 2-D unsteady, compressible flows

A Navier-Stokes/potentia/flow interactive solution method suitable for the solution of steady-state and unsteady flowfields around airfoils has been developed. The Navier-Stokes equations are solved in the close proximity of an airfoil and in its wake. The inviscid flowfield surrounding the viscous flow regions is assumed to be irrotational and isentropic. In the inviscid flow region, the potential flow equations, which are based on distributed sources and vortices, are solved. The two solutions are strongly coupled through the application of their boundary conditions. The strongly coupled Navier-Stokes/potential flow interactive solution method confines computations to a small domain in the proximity of an airfoil. For steady flow solutions, the computational domain may be confined to a region which extends less than one-fifth of a chord length distance away from the airfoil surface. Computed solutions have the same accuracy as the full domain NavierStokes solutions. Yet, as a result of the significantly reduced computational domain and increased convergence rates, the Navier-Stokes/potential flow interactive solution method is about 40 percent more efficient computationally.

Tuncer, Ismail H.↗