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At least 199 records · Page 11

Signatures of non-Loudon-Fleury Raman scattering in the Kitaev magnet 𝛽−Li 2 ⁢IrO 3

We investigate the magnetic excitations of the hyperhoneycomb Kitaev magnet 𝛽−Li 2 ⁢IrO 3 by means of inelastic Raman scattering. The spectra exhibit the coexistence of a broad scattering continuum and two sharp low-energy peaks at 2.5 and 3 meV, with a distinctive polarization dependence. While the continuum is suggestive of fractional quasiparticles emerging from a proximate quantum spin liquid phase, the sharp peaks provide the first experimental signature of the “non-Loudon- Fleury” one-magnon scattering processes proposed recently. The corresponding microscopic mechanism is similar to the one leading to the symmetric off-diagonal exchange interaction Γ (because it involves a combination of both direct and ligand-mediated exchange paths) but is otherwise completely unexpected within the traditional Loudon-Fleury theory of Raman scattering. Furthermore, the present experimental verification therefore calls for a drastic reevaluation of Raman scattering in similar systems with strong spin-orbit coupling and multiple exchange paths.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Unraveling excitation energy transfer assisted by collective behaviors of vibrations

Abstract We investigate how collective behaviors of vibrations such as cooperativity and interference can enhance energy transfer in a nontrivial way, focusing on an example of a donor–bridge–acceptor trimeric chromophore system coupled to two vibrational degrees of freedom. Employing parameters selected to provide an overall uphill energy transfer from donor to acceptor, we use numerical calculations of dynamics in a coupled exciton–vibration basis, together with perturbation-based analytics and calculation of vibronic spectra, to identify clear spectral features of single- and multi-phonon vibrationally-assisted energy transfer (VAET) dynamics, where the latter include up to six-phonon contributions. We identify signatures of vibrational cooperation and interference that provide enhancement of energy transfer relative to that obtained from VAET with a single vibrational mode. We observe a phononic analogue of two-photon absorption, as well as a novel heteroexcitation mechanism in which a single phonon gives rise to simultaneous excitation of both the trimeric system and the vibrational degrees of freedom. The impacts of vibrations and of the one- and two-phonon VAET processes on the energy transfer are seen to be quite different in the weak and strong site–vibration coupling regimes. In the weak coupling regime, two-phonon processes dominate, whereas in the strong coupling regime up to six-phonon VAET processes can be induced. The VAET features are seen to be enhanced with increasing temperature and site–vibration coupling strength, and are reduced in the presence of dissipation. We analyze the dependence of these phenomena on the explicit form of the chromophore–vibration couplings, with comparison of VAET spectra for local and non-local couplings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Targeted Adjusting Molecular Arrangement in Organic Solar Cells via a Universal Solid Additive

The incorporation of solid additive has been considered as an effective strategy for developing organic photovoltaics with multi-components, which is independent of dynamics, playing unique roles in morphology adjustment. However, their complex working mechanisms involving specific chemical structures are selective to material systems, hence limiting their university and flexibility in application. Herein, an inert small-molecular compound naphtho[1,2-c:5,6-c′]bis[1,2,5]thiadiazole (NT) is introduced into the bulk-heterojunction blend as the solid additive, which can function with various material systems and solvents, depending on its simple π-conjugated structure and S⋯N interaction for adjusting molecular alignment. It is interesting to note that the introduced NT can not only improve device performance, but also simplify complicated pre- or post-processing methods, reduce impact from batch-to-batch differences, construct sufficient energy transfer channel as well as improve device stability. The resulting devices based on PTzBI-dF:Y6-BO system show an impressive power conversion efficiency of 17.4% with obviously enhanced T 80 lifetime of >1200 h. These findings provide useful guidelines for exploring potential universal solid additives benefitting toward commercial application.

36 MATERIALS SCIENCE↗

Revolutionizing Materials Design: The Intersection of Quantum Mechanics and Data Modeling

The field of materials design is currently experiencing a notable evolution, driven by the convergence of sophisticated computational methodologies based on first principles and data-driven modeling approaches. I will review our recent endeavors employing AI/ML to expedite first-principles simulations and mitigate traditional methods' temporal and spatial limitations. Central to our efforts is developing and utilizing ML interatomic potentials (MLPs) across a diverse spectrum of materials. We show that MLPs serve as invaluable tools for navigating the complexities of the simulations, such as understanding the behavior of MgO at extreme environments of ~1 terapascal and temperatures >10,000 Kelvin. Moreover, we show that MLPs can provide precise details of the intricate dynamics governing the oxidation processes of binary alloy systems due to the competition between surface segregation and reconstruction tendencies. In summation, advancements in MLPs open the door to fresh possibilities in material modeling and, ultimately, discovery.

Saidi, Wissam↗

Monitored Fluctuating Hydrodynamics

We introduce a hydrodynamic framework for describing monitored classical stochastic processes. We study the conditional ensembles for these monitored processes—i.e., we compute spacetime correlation functions conditioned on a fixed, typical measurement record. In the presence of global symmetries we show that these conditional ensembles can undergo measurement-induced “sharpening” phase transitions as a function of the monitoring rate; moreover, even weak monitoring can give rise to novel critical phases, derived entirely from a classical perspective. We give a simple hydrodynamic derivation of the known “charge-fuzzy phase” for weakly monitored diffusive many-body quantum systems. We show that although the unmonitored symmetric and asymmetric exclusion processes are in different universality classes of transport, the fluctuations in their conditional ensembles flow to the same fixed point with emergent relativistic invariance under monitoring. On the other hand, weakly monitored systems with non-Abelian symmetries enter a novel strongly coupled fixed point with nontrivial dynamical exponent, which we characterize. Our formalism naturally accounts for monitoring general observables, such as currents or density gradients, and allows for a direct calculation of information-theoretic diagnostics of sharpening transitions, including the Shannon entropy of the measurement record.

classical statistical mechanics↗

A next generation ultra short pulse reflectometry (USPR) diagnostic

Ultrashort Pulse Reflectometry (USPR) is a plasma diagnostic technique involving the propagation and reflection of ultrashort duration (~few ns) chirps. The reflected packets pass through a multichannel filter with time-of-flight measurements performed on each of the filtered packets. A next generation USPR system is under development, spanning 28–75 GHz, for use on compact, short duration, magnetically confined fusion devices. This system presents a dramatic increase in performance compared with an earlier USPR system employed on the LLNL Sustained Spheromak Physics Experiment device more than a decade ago. The new system replaces upconverting mixers with higher power active multiplier chains to generate mm-wave transmitter chirps, with custom time-of-flight electronics reducing the time per measurement by a factor of 3X. Finally, the system is equipped with a field programmable gate array for data acquisition and analysis.

47 OTHER INSTRUMENTATION↗

Strong Photon‐Magnon Coupling Using a Lithographically Defined Organic Ferrimagnet

Abstract A cavity‐magnonic system composed of a superconducting microwave resonator coupled to a magnon mode hosted by the organic‐based ferrimagnet vanadium tetracyanoethylene (V[TCNE] x ) is demonstrated. This work is motivated by the challenge of scalably integrating a low‐damping magnetic system with planar superconducting circuits. V[TCNE] x has ultra‐low intrinsic damping, can be grown at low processing temperatures on arbitrary substrates, and can be patterned via electron beam lithography. The devices operate in the strong coupling regime, with a cooperativity exceeding 1000 for coupling between the Kittel mode and the resonator mode at T≈0.4 K, suitable for scalable quantum circuit integration. Higher‐order magnon modes are also observed with much narrower linewidths than the Kittel mode. This work paves the way for high‐cooperativity hybrid quantum devices in which magnonic circuits can be designed and fabricated as easily as electrical wires.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Efficient Entanglement of Spin Qubits Mediated by a Hot Mechanical Oscillator

Localized electronic and nuclear spin qubits in the solid state constitute a promising platform for storage and manipulation of quantum information, even at room temperature. However, the development of scalable systems requires the ability to entangle distant spins, which remains a challenge today. We propose and analyze an efficient, heralded scheme that employs a parity measurement in a decoherence free subspace to enable fast and robust entanglement generation between distant spin qubits mediated by a hot mechanical oscillator. We find that high-fidelity entanglement at cryogenic and even ambient temperatures is feasible with realistic parameters and show that the entangled pair can be subsequently leveraged for deterministic controlled-NOT operations between nuclear spins. Our results open the door for novel quantum processing architectures for a wide variety of solid-state spin qubits.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Quantum Entanglement between Optical and Microwave Photonic Qubits

Entanglement is an extraordinary feature of quantum mechanics. Sources of entangled optical photons were essential to test the foundations of quantum physics through violations of Bell’s inequalities. More recently, entangled many-body states have been realized via strong nonlinear interactions in microwave circuits with superconducting qubits. Here, we demonstrate a chip-scale source of entangled optical and microwave photonic qubits. Our device platform integrates a piezo-optomechanical transducer with a superconducting resonator which is robust under optical illumination. We drive a photon-pair generation process and employ a dual-rail encoding intrinsic to our system to prepare entangled states of microwave and optical photons. We place a lower bound on the fidelity of the entangled state by measuring microwave and optical photons in two orthogonal bases. This entanglement source can directly interface telecom wavelength time-bin qubits and gigahertz frequency superconducting qubits, two well-established platforms for quantum communication and computation, respectively. Published by the American Physical Society 2024

Physics↗

Nonradiative Recombination via Charge-Transfer-Exciton to Polaron Energy Transfer Limits Photocurrent in Organic Solar Cells

Here, a recombination and exciton loss mechanism is reported in organic solar cells involving energy transfer between charge transfer (CT) excitons and polarons, impacting photocurrent generation, particularly in the near-infrared where polaronic transitions typically reside. This process sets a low-energy cut-off in the external quantum efficiency spectrum of an excitonic donor/acceptor interface, determined by the low-energy polaron absorption peak and the CT state reorganization energy. Furthermore, this process explains the deviation from unity and bias dependence of the CT state's internal quantum efficiency at low photon energies. This process is demonstrated in a variety of systems and it is hypothesized that CT state to polaron energy transfer recombination may be responsible for a share of nonradiative recombination in all organic photovoltaics and can explain numerous experimentally observed device trends regarding photocurrent generation and energy losses. Overall, this work enhances the understanding of photophysical processes in organic materials and allows the design of systems that can avoid this recombination pathway.

14 SOLAR ENERGY↗

Unified and optimal frame choice for generalized parton distributions

Reconstructing the internal three-dimensional quark and gluon structures of hadrons through generalized parton distributions (GPDs) from hard exclusive scattering processes is one of the most challenging tasks in nuclear and particle physics. In this paper, we introduce a new optimized reference frame that, for the first time, enables a unified view of all the reactions sensitive to GPDs and facilitates the interpretation of a variety of phase-space patterns that were previously hardly accessible and interpretable. Similarly to how the heliocentric description advanced our understanding of the solar system and gravitation, our new frame centers around a quasireal state, allows for a consistent separation of physical scales, and reveals a novel quantum interference mechanism. Published by the American Physical Society 2025

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Tomography of Atomic Nuclei

We carry out continuum quantum Monte Carlo calculations of the quantum-mechanical Wigner distribution functions of selected nuclei, up to $^{16}$O. These distributions provide a form of quantum tomography of the spatial and momentum structure of the system. They also help identify the location of high-momentum regions in atomic nuclei and provide insight into the onset of alpha clustering. Besides their intrinsic interest, these distributions will be useful for neutrino event generators, as they correlate the positions and momenta of nucleons in the initial target state. To facilitate their application, we address the need to store them compactly by developing an accurate Gaussian Process emulator that automatically preserves their normalization.

Rocco, Noemi [Valencia U., IFIC; Fermilab]↗

An automated multi-component gas adsorption system (MC GAS)

The knowledge gap on adsorption of complex mixtures in the literature relative to single component data represents a persistent obstacle to developing accurate process models for adsorption separations. The collection of mixed gas adsorption data is an imminent need for improved understanding of the behavior of adsorbent systems in these diverse adsorption applications. Current approaches to understanding mixture adsorption using predictive theories based on pure component adsorption experiments often fail to capture the behavior of more complex, non-ideal systems. In this work, we present an automated volumetric instrument for the measurement of mixed gas adsorption isotherms. This instrument was validated by comparison to other in-house instruments and data available in the literature, and the binary adsorption measurements were found to be thermodynamically consistent. The automation of this instrument allows for rapid collection of high-quality mixture adsorption data.

47 OTHER INSTRUMENTATION↗

Quantum dynamics of non-Hermitian many-body Landau-Zener systems

Here, we develop a framework to solve a large class of linearly driven non-Hermitian quantum systems. Such a class of models in the Hermitian scenario is commonly known as multistate Landau-Zener models. The non-Hermiticity is due to the anti-Hermitian couplings between the diabatic levels. We find that there exists a conservation law, unique to this class of models, that describes the simultaneous growth of the unnormalized wave functions. These models have practical applications in Bose-Einstein condensates, and they can describe the dynamics of multispecies bosonic systems. The conservation law relates to a pair-production mechanism that explains the dissociation of diatomic molecules into atoms. We provide a general framework for both solvable and semiclassically solvable non-Hermitian Landau-Zener models. Our findings will open alternative avenues for a number of diverse emergent phenomena in explicitly time-dependent non-Hermitian quantum systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Distonic radical anion species in cysteine oxidation processes

Oxidation of cysteine residues constitutes an important regulatory mechanism in the function of biological systems. Much of this behavior is controlled by the specific chemical properties of the thiol side-chain group, where reac-tions with reactive oxygen species take place. Herein, we in-vestigated the entire cysteine oxidation cycle Cys-SH ? Cys-SOnH (n = 1, 2, 3) using cryogenic negative ion photoelectron spectroscopy and quantum-chemical calculations. The conven-tional view on the first reversible oxidation step (n = 1) is as-sociated with sulfinate species. Yet our results indicate that an alternative option exists in the form of novel distonic radical anion •OS-CH2CH(NH2)-COO- with an unpaired electron on the thiol group and excess negative charge on the carboxylate. Higher order oxidation states (n = 2, 3) are thought to be asso-ciated with irreversible oxidative damage, and our results show that excess negative charge in those cases migrates to -SOn- group. Furthermore, these species are stable towards 1e oxidation, as opposed to the n = 1 case that undergoes intra-molecular proton transfer. The molecular level insights report-ed in this work provide direct spectroscopic evidences towards unique chemical versatility of Cys-sulfenic acid (Cys-SOH) in post-translational modifications of protein systems. This research was supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences (X.-B. W. and M. V.) and was performed at the EMSL, a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory. Z. B. Q. acknowledges additional support from the National Natural Science Foundation of China (Grant No. 21873003 and 21503003) and the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) (Grant No. U1501501) and Super Computation of Shenzhen.

Qin, Zhengbo↗

Qubit noise deconvolution

We present a noise deconvolution technique to remove a wide class of noises when performing arbitrary measurements on qubit systems. In particular, we derive the inverse map of the most common single qubit noisy channels, and exploit it at the data processing step to obtain noise-free estimates of observables evaluated on a qubit system subject to known noise. We illustrate a self-consistency check to ensure that the noise characterization is accurate providing simulation results for the deconvolution of a generic Pauli channel, as well as experimental evidence of the deconvolution of decoherence noise occurring on Rigetti quantum hardware.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A semi–automatic analytical methodology for characterizing the energy consumption of MRI systems using load duration curves

Background and purpose: Magnetic resonance imaging (MRI) scanners are a major contributor to greenhouse gas emissions from the healthcare sector, and efforts to improve energy efficiency and reduce energy consumption rely on quantification of the characteristics of energy consumption. The purpose of this work was to develop a semi-automatic analytical methodology for the characterization of the energy consumption of MRI systems using only the load duration curve (LDC). LDCs are a fundamental tool used across various fields to analyze and understand the behavior of loads over time. Methods: An electric current transformer sensor and data logger were installed on two 3T MRI scanners from two vendors, termed M1 (outpatient scanner) and M2 (inpatient/emergency scanner). Data was collected for 1 month (7/11/2023 to 8/11/2023). Active power was calculated, assuming a balanced three-phase system, using the average current measured across all three phases, a 480 V reference voltage for both machines, and vendor-provided power factors. An LDC was constructed for each system by sorting the active power values in descending order and computing the cumulative time (in units of percentage) for each data point. The first derivative of the LDC was then computed (LDC’), smoothed by convolution with a window function (sLDC’), and used to detect transitions between different system modes including (in descending power levels): scan, prepared-to-scan, idle, low-power, and off. The final, segmented LDC was used to measure time (% total time), total energy (kWh), and mean power (kW) for each system mode on both scanners. The method was validated by comparing mean power values, computed using the segmented 1-month LDC, for each nonproductive system mode (i.e., prepared-to-scan, idle, lower-power, and off) against power levels measured after a deliberate system shutdown was performed for each scanner (1 day worth of data). Results: The validation revealed differences in mean power values <1.4% for all nonproductive modes and both scanners. In the scan system mode, the mean power values ranged from 29.8 to 37.2 kW and the total energy consumed for 1 month ranged from 11 106 to 14 466 kWh depending on the scanner. Over the course of 1 month, the portion of time the scanners were in nonproductive modes ranged from 76% to 80% across scanners and the nonproductive energy consumption ranged from 8010 to 6722 kWh depending on the scanner. The M1 (outpatient) scanner consumed 99.9 and 183.9 kWh/day in idle mode for weekdays and weekends, respectively, because the scanner spent 23% more time proportionally in idle mode on the weekends. Conclusions: A semi-automatic method for quantifying energy consumption characteristics of MRI scanners was introduced and validated. This method is relatively simple to implement as it requires only power data from the scanners and avoids the technical challenges associated with extracting and processing scanner log files. Finally, the methodology enables quantitative evaluation of the power, time, and energy characteristics of MRI scanners in scan and nonproductive system modes, providing baseline data and the capability of identifying potential opportunities for enhancing the energy efficiency of MRI scanners.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Quantum algorithms from fluctuation theorems: Thermal-state preparation

Fluctuation theorems provide a correspondence between properties of quantum systems in thermal equilibrium and a work distribution arising in a non-equilibrium process that connects two quantum systems with Hamiltonians H 0 and H 1 = H 0 + V. Building upon these theorems, we present a quantum algorithm to prepare a purification of the thermal state of H 1 at inverse temperature β ≥ 0 starting from a purification of the thermal state of H 0 . The complexity of the quantum algorithm, given by the number of uses of certain unitaries, is $\mathcal{O}$ (e β(ΔA - w l )/2 ), where ΔA is the free-energy difference between H 1 and H 0 , and w l is a work cutoff that depends on the properties of the work distribution and the approximation error ϵ > 0. If the non-equilibrium process is trivial, this complexity is exponential i β∥V∥, where ∥V∥ is the spectral norm of V. This represents a significant improvement of prior quantum algorithms that have complexity exponential in β∥H 1 ∥ in the regime where ∥V∥$\ll$ ∥H 1 ∥. The dependence of the complexity in ϵ varies according to the structure of the quantum systems. It can be exponential in 1/ϵ in general, but we show it to be sublinear in 1/ϵ if H 0 and H 1 commute, or polynomial in 1/ϵ if H 0 and H 1 are local spin systems. The possibility of applying a unitary that drives the system out of equilibrium allows one to increase the value of w l and improve the complexity even further. To this end, we analyze the complexity for preparing the thermal state of the transverse field Ising model using different non-equilibrium unitary processes and see significant complexity improvements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗