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DOE OSTI2024

Unraveling Electronic and Vibrational Coherences Following a Charge Transfer Process in a Photosystem II Reaction Center

A reaction center is a unique biological system that performs the initial charge separation within a Photosystem II (PSII) multiunit enzyme, which eventually drives the catalytic water-splitting in plants and algae. The possible role of quantum coherences coinciding with the energy and charge transfer processes in PSII reaction center is one of the active areas of research. Here, we study these quantum coherences by using a numerically exact method on an excitonic dimer model, including linear vibronic coupling and employing optimal parameters from experimental two-dimensional coherent spectroscopic measurements. This enables us to precisely capture the excitonic interaction between pigments and the dissipation of the energy from electronic and charge-transfer (CT) states to the protein environment. We employ the time nonlocal (TNL) quantum master equation to calculate the population dynamics, which yields numerically reliable results. The calculated results show that, due to the strong dissipation, the lifetime of electronic coherence is too short to have direct participation in the charge transfer processes. However, there are long-lived vibrational coherences present in the system at frequencies close to the excitionic energy gap. These are strongly coupled with the electronic coherences, which makes the detection of the electronic coherences with conventional techniques very challenging. Additionally, we unravel the strong excitonic interaction of radical pair (PD1 and PD2) in the reaction center, which results in a long-lived electronic coherence of >100 fs, even at room temperature. Our work provide important physical insight to the charge separation process in PSII reaction center, which may be helpful for better understanding of photophysical processes in other natural and artificial light-harvesting systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Measurements of electroweak W ± Z boson pair production in association with two jets in pp collisions at $ \sqrt{s}$ = 13 TeV with the ATLAS detector

Measurements of integrated and diferential cross-sections for electroweak W ± Z production in association with two jets (W ± Zjj) in proton-proton collisions are presented. The data collected by the ATLAS detector at the Large Hadron Collider from 2015 to 2018 at a centre-of-mass energy of $\sqrt{s}$ = 13 TeV are used, corresponding to an integrated luminosity of 140 fb -1 . The W ± Zjj candidate events are reconstructed using leptonic decay modes of the gauge bosons. Events containing three identifed leptons, either electrons or muons, and two jets are selected. Processes involving pure electroweak W ± Zjj production at Born level are separated from W ± Zjj production involving a strong coupling. The measured integrated fducial cross-section of electroweak W ± Zjj production per lepton favour is σ W Zjj-EW→ℓ' νℓℓjj = 0.368 ± 0.037 (stat.) ± 0.059 (syst.) ± 0.003 (lumi.) fb, where ℓ and ℓ' are either an electron or a muon. Respective cross-sections of electroweak and strong W ± Zjj production are measured separately for events with exactly two jets or with more than two jets, and in three bins of the invariant mass of the two jets. The inclusive W ± Zjj production cross-section, without separating electroweak and strong production, is also measured to be σ W Zjj→ℓ ' νℓℓjj = 1.462 ± 0.063 (stat.) ± 0.118 (syst.) ± 0.012 (lumi.) fb, per lepton favour. The inclusive W ± Zjj production cross-section is measured diferentially for several kinematic observables. Finally, the measurements are used to constrain anomalous quartic gauge couplings by extracting 95% confdence level intervals on dimension-8 operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Coriolis coupling effects in proton-pickup spectroscopic factors from 12 B

Spectroscopic factors to low-lying negative-parity states in Be 11 extracted from the B 12 ( d , He 3 ) Be 11 proton-removal reaction are interpreted within the rotational model. Earlier predictions of the p -wave proton-removal strengths in the strong-coupling limit of the Nilsson model underestimated the spectroscopic factors to the 3 / 2 1 - and 5 / 2 1 - states and suggested that deviations in the 1 + ground state of the odd-odd B 12 due to Coriolis coupling should be further explored. Furthermore, in this work we use the particle rotor model to take into account these effects and obtain a good description of the level scheme in B 11 , with a moderate K mixing of the proton Nilsson levels [110]1/2 and [101]3/2. This mixing, present in the 1 + bandhead of B 12 , is key to explaining the proton-pickup data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Cooperative spin coupling in PrFeO3

A transition from crystal-field to spin wave excitations has been experimentally observed in PrFeO3 using inelastic neutron scattering. Theoretical modeling with density functional theory and the mean field random phase approximation successfully reproduces the experimental observations and allows extraction of the values for the various exchange interactions. The study reveals that the strong coupling between the two magnetic sublattices of Pr and Fe is the fundamental mechanism underlying the low-temperature Pr magnetism. This coupling, analogous to the Dicke cooperative interaction between atoms and photons, polarizes the Pr moments, enhances the Pr-Pr interactions, and contributes to the formation of a quasidoublet, leading to the transition from single-particle to collective excitations within the Pr sublattice. Furthermore, this coupling induces spin reorientation on the Fe sublattice. The manipulation of magnetic moments via spin waves is achievable through the coupling between different magnetic sublattices in a bulk material containing multiple magnetic ions.

Garlea, Vasile [ORNL] (ORCID:0000000253227271)↗

DOE OSTI2021

Multi-fidelity electrochemical modeling of thermally activated battery cells

Thermally activated batteries undergo a series of coupled physical changes during activation that influence battery performance. These processes include energetic material burning, heat transfer, electrolyte phase change, capillary-driven two-phase porous flow, ion transport, electrochemical reactions, and electrical transport. Several of these processes are strongly coupled and have a significant effect on battery performance, but others have minimal impact or may be suitably represented by reduced-order models. Additionally, assessing the relative importance of these phenomena must be based on comparisons to a high-fidelity model including all known processes. In this work, we first present and demonstrate a high-fidelity, multi-physics model of electrochemical performance. This novel multi-physics model enables predictions of how competing physical processes affect battery performance and provides unique insights into the difficult-to-measure processes that happen during battery activation. We introduce four categories of model fidelity that include different physical simplifications, assumptions, and reduced-order models to decouple or remove costly elements of the simulation. Using this approach, we show an order-of-magnitude reduction in computational cost while preserving all design-relevant quantities of interest within 5 percent. The validity of this approach and these model reductions is demonstrated by comparison between results from the full fidelity model and the different reduced models.

25 ENERGY STORAGE↗

DOE OSTI2024

Lyapunov exponent as a signature of dissipative many-body quantum chaos

A distinct feature of Hermitian quantum chaotic dynamics is the exponential increase of certain out-of-time-order correlation (OTOC) functions around the Ehrenfest time with a rate given by a Lyapunov exponent. Physically, the OTOCs describe the growth of quantum uncertainty that crucially depends on the nature of the quantum motion. Here, we employ the OTOC in order to provide a precise definition of dissipative quantum chaos. For this purpose, we compute analytically the Lyapunov exponent for the vectorized formulation of the large- q limit of a q -body Sachdev-Ye-Kitaev model coupled to a Markovian bath. These analytic results are confirmed by an explicit numerical calculation of the Lyapunov exponent for several values of q ≥ 4 based on the solutions of the Schwinger-Dyson and Bethe-Salpeter equations. We show that the Lyapunov exponent decreases monotonically as the coupling to the bath increases and eventually becomes negative at a critical value of the coupling signaling a transition to a dynamics which is no longer quantum chaotic. Therefore, a positive Lyapunov exponent is a defining feature of dissipative many-body quantum chaos. The observation of the breaking of the exponential growth for sufficiently strong coupling suggests that dissipative quantum chaos may require in certain cases a sufficiently weak coupling to the environment. Published by the American Physical Society 2024

García-García, Antonio M.↗

DOE OSTI2024

Quantum Bipolaron Superconductivity from Quadratic Electron-Phonon Coupling

When the electron-phonon coupling is quadratic in the phonon coordinates, electrons can pair to form bipolarons due to phonon zero-point fluctuations, a purely quantum effect. Here we study superconductivity originating from this pairing mechanism in a minimal model and reveal that, in the strong coupling regime, the critical temperature (T c ) is only mildly suppressed by the coupling strength, in stark contrast to the exponential suppression in linearly coupled systems, thus implying higher optimal T c values. We demonstrate that large coupling constants of this flavor are achieved in known materials such as perovskites, and discuss strategies to realize such superconductivity using superlattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Algebraic Hastatic Order in One-Dimensional Two-Channel Kondo Lattice

The two-channel Kondo lattice likely hosts a rich array of phases, including hastatic order, a channel symmetry breaking heavy Fermi liquid. In this work, we revisit its one-dimensional phase diagram using density matrix renormalization group and, in contrast to previous work, find algebraic hastatic orders generically for stronger couplings. These are heavy Tomonaga-Luttinger liquids with nonanalyticities at Fermi vectors captured by hastatic density waves. We also find a predicted additional nonlocal order parameter due to interference between hastatic spinors, not present at large N, and residual repulsive interactions at strong coupling suggesting non-Fermi-liquid physics in higher dimensions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Lowest-energy broad 𝛼-cluster resonances in 19 F

There is strong astrophysical interest in the structure of 19 F states near the α-decay threshold, as their properties are important for understanding the development of α clustering in the 20 Ne region. The emergence of clustered states, and more generally of states that couple strongly to reaction channels near their decay thresholds, is also a topic of current interest in theoretical nuclear physics. In this work, we determine the parameters of broad low-spin states in 19 F near the α-decay threshold and present a theoretical study of these states. The analysis is restricted to ℓ = 0 and 1 resonances in the α + 15 N system close to the α threshold in 19 F. Excitation functions for 15 N(α,α) elastic scattering were measured using the Thick Target Inverse Kinematics (TTIK) method, and these new data, together with older high–energy-resolution measurements, were analyzed within the R-matrix framework. The nuclear structure of 19 F was calculated using configuration-interaction methods with a recently developed effective interaction Hamiltonian. As a result, we identify a sequence of α-cluster resonances in 19 F and map the distribution of clustering strength, which is relevant for astrophysical reaction modeling and for the theoretical understanding of many-body dynamics and the emergence of clustering in loosely bound or unstable nuclei. Furthermore, the work advances theoretical insight into the origins of clustering and highlights open questions for future theoretical and experimental studies.

19F↗

DOE OSTI2021

3D Bacterial flagella as both synthetic biotemplates and ultrathin spacers for enhanced inter-particle coupling and solar energy harvesting

Linear light-absorbing nanomaterials are ideal for film-based solar harvesting applications as they form porous structures that can maximize the absorption and minimize the reflection of the solar light. Conventional 1D nanochains of plasmonic nanoparticle assemblies can achieve significantly broadened optical absorption through surface plasmon coupling, but their optical bands are still not broad enough to absorb through the solar spectrum and thus are not efficient solar absorbers. Here we discovered first by simulation that 3D structured nanochains of plasmonic nanoparticles presented a remarkably increased optical broadening effect and much longer redshift of the optical peaks due to the enhanced inter-particle coupling effect. Then we fabricated 3D nanochains by assembling gold nanoparticles (AuNPs) around 14 nm ultrathin bionanofibers, the bacterial flagella. Additionally, the ultrathin biotemplates enabled the 3D arrangement of 50 nm AuNPs along the nanofiber with a very small inter-particle gap, allowing the strong coupling of surface plasmons in a 3D manner. Consistent with the theoretical prediction, the 3D nanochains, when assembled into films, could effectively convert nearly the full spectrum of solar energy into heat, which was further efficiently converted into electricity through a thermoelectric generation unit. Our work represents a nanobiomaterial approach to highly efficient solar thermal power generation.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Checking nonflow assumptions and results via PHENIX published correlations in p+p, p+Au, d+Au, and 3 He+Au at √ s NN=200 GeV

Recently the PHENIX Collaboration has made available two-particle correlation Fourier coefficients for multiple detector combinations in minimum bias p+p and 0–5% central p+Au, d+Au, and 3 He+Au collisions at √ s NN = 200 GeV [Phys. Rev. C 105, 024901 (2022)]. Using these coefficients for three sets of two-particle correlations, azimuthal anisotropy coefficients v 2 and v 3 are extracted for midrapidity charged hadrons as a function of transverse momentum. In this paper, we use the available coefficients to explore various nonflow hypotheses as well as to compare the results with theoretical model calculations. The nonflow methods fail basic closure tests with ampt and pythia/angantyr, particularly when including correlations with particles in the low multiplicity light-projectile going direction. In data, the nonflow adjusted v 2 results are modestly lower in p+Au and the adjusted v 3 results are more significantly higher in p+Au and d+Au. However, the resulting higher values for the ratio v 3 /v 2 in p+Au at RHIC compared to p+Pb at the LHC is additional evidence for a significant overcorrection. Incorporating these additional checks, the conclusion that these flow coefficients are dominated by initial geometry coupled with final-state interactions (e.g., hydrodynamic expansion of quark-gluon plasma) remains true, and explanations based solely on initial-state glasma are ruled out. The detailed balance between intrinsic and fluctuation-driven geometry and the exact role of weakly versus strongly coupled prehydrodynamic evolution remains an open question for triangular flow, requiring further theoretical and experimental investigation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Coupling of electronic transition to ferroelectric order in a 2D semiconductor

A ferroelectric material often exhibits a soft transverse optical (TO) phonon mode which governs its phase transition. Charge coupling to this ferroelectric soft mode may further mediate emergent physical properties, including superconductivity and defect tolerance in semiconductors. However, direct experimental evidence for such coupling is scarce. Here we show that a photogenerated coherent phonon couples strongly to the electronic transition above the bandgap in the van der Waals (vdW) two-dimensional (2D) ferroelectric semiconductor NbOI 2 . Using terahertz time-domain spectroscopy and first-principles calculations, we identify this mode as the TO phonon responsible for ferroelectric order. This exclusive coupling occurs only with the above-gap electronic transition and is absent in the valence band as revealed by resonant inelastic X-ray scattering. Our findings suggest a new role of the soft TO phonon mode in electronic and optical properties of ferroelectric semiconductors.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Energy-efficient pathway for selectively exciting solute molecules to high vibrational states via solvent vibration-polariton pumping

Abstract Selectively exciting target molecules to high vibrational states is inefficient in the liquid phase, which restricts the use of IR pumping to catalyze ground-state chemical reactions. Here, we demonstrate that this inefficiency can sometimes be solved by confining the liquid to an optical cavity under vibrational strong coupling conditions. For a liquid solution of 13 CO 2 solute in a 12 CO 2 solvent, cavity molecular dynamics simulations show that exciting a polariton (hybrid light-matter state) of the solvent with an intense laser pulse, under suitable resonant conditions, may lead to a very strong (>3 quanta) and ultrafast (<1 ps) excitation of the solute, even though the solvent ends up being barely excited. By contrast, outside a cavity the same input pulse fluence can excite the solute by only half a vibrational quantum and the selectivity of excitation is low. Our finding is robust under different cavity volumes, which may lead to observable cavity enhancement on IR photochemical reactions in Fabry–Pérot cavities.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Intra-molecular coupling within double-segmented molecules impacting magnetic tunnel junction-based molecular spintronics devices

The intra-molecular coupling within multiple units of paramagnetic molecules can produce various effects on molecular spintronics devices (MSD). Here, this paper focuses on double-segmented molecules as the device element to advance understanding of the Impact of internal molecular structure on magnetic tunnel junction-based MSD (MTJMSD). We performed Monte Carlo simulations (MCS) to fill the knowledge gap about the intramolecular coupling role in the magnetic properties of the MTJMSD. This study explored a double-segmented molecule containing two atomic sections, each with a net spin state interacting via Heisenberg exchange coupling within molecules and with ferromagnetic electrodes at different thermal energies, magnetic fields, and coupling strengths. This study also investigated the effect of magnetic field on the double-segmented molecule-based cross-junction-shaped MTJMSD. We also compared the effect of the magnetic field on the mono and double-segmented molecules when connected to two ferromagnetic electrodes. In the strong coupling regime, the intramolecular coupling and molecule coupling with the two ferromagnetic electrodes dominated the MTJMSD response near the molecular junction area. This study provides insight for evaluating the impact of molecular nanostructure internal connectedness on the integrated MSD.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Chapter 14: Surface plasmon resonance enhanced artificial photosynthesis of chemical fuels for energy storage

Nanostructured noble metals such as Au, Ag, and Cu have interesting optical properties because of the oscillation motions of their surface electrons upon strong coupling with light under resonance conditions. This resonant oscillation motion of conduction electrons refers to surface plasmon resonance (SPR) and localized SPR (LSPR) when localized near the surface of a nanoparticle. The extinction spectrum of a solution of plasmonic nanoparticles has tunable wavelength responses from UV to NIR due to strong light scattering and absorption which are highly sensitive to the permittivity of the nanoparticles, their sizes and shapes, and chemical environment. Strong light scattering due to the LSPR of plasmonic nanoparticles creates a strong localized and far-field intensity capable of enhancing light absorption characteristics of a chromophore near a plasmonic surface. Engineering the chromophores’ radiative decay dynamics can be done by 1) increasing its radiative decay rate to increase its photoluminescence intensity and 2) increasing its nonradiative decay rates associated to direct charge transfer to the metal surface. Such interesting photophysical properties of a chromophore can be extended to other light-absorbing materials such as semiconductor thin films and nanostructures. This plasmonic effect on the photophysics of a light-absorbing material can be theoretically and experimentally validated. The phenomenon has also been applied to advanced optoelectronic devices such as organic light-emitting diodes (OLED)1 and organic photovoltaics (OPV).2-4 The local field created by the SPR can provide an intense EM field to enhance photoluminescence emission of an organic chromophore5-8 and Raman scattering of an organic molecule, and single-molecule Raman9-10 can be detected on specially designed LSPR substrate. (Figure 1 on SPR for energy) Recent studies suggest that LSPR can be incorporated in light-harvesting and conversion systems to increase energy conversion in a solar cell and photoelectrochemical cell and chemical transformations of CO2 to chemical fuels.11-12 Plasmonic active metals naturally exhibit catalytic activities for electrochemical fuel conversion that can be enhanced by engineering their structures to form unique catalytic structures such as symmetry-broken Au-Cu Janus nanocrystals.13 These studies are critical to addressing the global challenges of energy14-15 and CO2 emission from nonrenewable sources such as coal, petroleum, and natural gas.16-17 Electrochemical systems comprised of unique photonic structures and functions that enable efficient and affordable energy harvesting/conversion/storage are highly desired for providing safe and environment-friendly energy sources. This chapter reviews our recent work of LSPR enabled photoelectrochemical water splitting and recent advances in LSPR-enabled CO2 reduction and photochemical reactions reported in the literature. Scientific and technical challenges of applying LSPR to enhance these energy conversion and storage systems are discussed at the conclusion of this chapter.

Pan, Shanlin↗

DOE OSTI2025

Connectivity-Dependent Exciton–Phonon Coupling in Cesium Bismuth Halide Quantum Dots

Metal halide octahedra form the fundamental functional building blocks of metal halide perovskites, dictating their structures, optical properties, electronic structures, and dynamics. Here, in this study, we show that the connectivity of bismuth halide octahedra in Cs 3 Bi 2 Br 9 and Cs 3 Bi 2 I 9 quantum dots (QDs) changes with different halide elements. We use first-principles calculations to reveal the key role of the connectivity of bismuth halide octahedra on the wave function symmetry, Huang-Rhys factor, and exciton-phonon interaction strength. Following QD synthesis via a ligand-mediated transport method, the effect of connectivity is verified with transient absorption spectroscopy, where we contrast Cs 3 Bi 2 Br 9 and Cs 3 Bi 2 I 9 QD exciton dynamics. In photoexcited Cs 3 Bi 2 I 9 QDs, phonons related to the vibrational motions of face-sharing [BiI 6 ] 3- bioctahedra couple strongly to the electronic state and drive rapid carrier relaxation. Equivalent signals are not observed for photoexcited Cs 3 Bi 2 Br 9 QDs, implying a lack of phonon involvement in band-edge absorption and subsequent exciton relaxation. Our findings suggest that structural engineering can effectively tune the exciton-phonon coupling and therefore influence exciton relaxation and recombination in perovskite nanomaterials.

TDDFT↗

DOE OSTI2022

Topological confinement in Skyrme holography

Abstract We study phase transitions in five-dimensional Einstein gravity with a negative cosmological constant, coupled to a Skyrme matter field. These transitions are topological generalizations of the Hawking–Page transition between thermal anti de Sitter (AdS) spacetime and an AdS black hole. Phases are characterized by a topological number associated with the Skyrme field configuration. Depending on that topological number and on the Skyrme coupling strength, there occur transitions between those phases at two, one, or no value(s) of the temperature. Through the holographic (AdS/CFT) correspondence, these solutions are dual to topologically non-trivial states in a conformal field theory with an SU (2)-symmetry, which support either confined or deconfined (quasi-)particles at strong coupling. We compare to similar known phase transitions, and discuss potential applications to confinement in topological phases of condensed matter and the quark–gluon plasma.

Astronomy & Astrophysics↗

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↗