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At least 1,297 records · Page 72

Orbital-Selective Instabilities and Spin Fluctuations at the Verge of Superconductivity in Interlayer-Expanded Iron Selenide

Understanding electron correlation-driven instabilities and their coupling to structural phases is essential for deciphering multiorbital pairing in unconventional superconductors. We investigate Li x (C 5 H 5 N) y Fe 2 Se 2 (x ∼ 0.6; y ∼ 0.7−0.9), a tetragonal β-FeSe intercalate with a superconducting transition temperature (T c = 39 K) closely tied to an expanded Fe-layer spacing (∼11.4 Å). High-resolution synchrotron Xray diffraction and core-level absorption spectroscopy reveal subtle lattice distortions on cooling without a symmetry-breaking transition. Instead, the material exhibits negative thermal expansion (NTE) in the two-dimensional Fe network below T S ∼ 70 K, and stiffening of local Se−Fe−Se bond dynamics near T c . The spatially incoherent rearrangement of FeSe 4 tetrahedra and the site-local fluctuations, signal reduced electron correlations compared to those of parent β-FeSe (T c = 8 K). Complementary X-ray emission spectroscopy, a fast local probe of Fe 3d valence states, detects persistent local Fe spin moments below T S , unlike quenching in related systems. These findings indicate that decoupling of Fe planes leads to an electronically driven lattice instability. The latter emerges as NTE induced from weak, orbital-selective localization of in-plane Fe 3d states rather than conventional transverse vibrations. Governed by Hund’s coupling, this selectivity permits coexistence of local spin fluctuations with itinerant d-electrons critical for enhancing T c . These results suggest that intercalation-driven d-orbital differentiation moderates electron correlations, providing a pathway to optimize the superconductivity in low-dimensional quantum materials.

36 MATERIALS SCIENCE↗

Toward learning Lattice Boltzmann collision operators

In this work, we explore the possibility of learning from data collision operators for the Lattice Boltzmann Method using a deep learning approach. We compare a hierarchy of designs of the neural network (NN) collision operator and evaluate the performance of the resulting LBM method in reproducing time dynamics of several canonical flows. In the current study, as a first attempt to address the learning problem, the data were generated by a single relaxation time BGK operator. We demonstrate that vanilla NN architecture has very limited accuracy. On the other hand, by embedding physical properties, such as conservation laws and symmetries, it is possible to dramatically increase the accuracy by several orders of magnitude and correctly reproduce the short and long time dynamics of standard fluid flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA Tech Briefs, October 2003

Topics covered include: Cryogenic Temperature-Gradient Foam/Substrate Tensile Tester; Flight Test of an Intelligent Flight-Control System; Slat Heater Boxes for Thermal Vacuum Testing; System for Testing Thermal Insulation of Pipes; Electrical-Impedance-Based Ice-Thickness Gauges; Simulation System for Training in Laparoscopic Surgery; Flasher Powered by Photovoltaic Cells and Ultracapacitors; Improved Autoassociative Neural Networks; Toroidal-Core Microinductors Biased by Permanent Magnets; Using Correlated Photons to Suppress Background Noise; Atmospheric-Fade-Tolerant Tracking and Pointing in Wireless Optical Communication; Curved Focal-Plane Arrays Using Back-Illuminated High-Purity Photodetectors; Software for Displaying Data from Planetary Rovers; Software for Refining or Coarsening Computational Grids; Software for Diagnosis of Multiple Coordinated Spacecraft; Software Helps Retrieve Information Relevant to the User; Software for Simulating a Complex Robot; Software for Planning Scientific Activities on Mars; Software for Training in Pre-College Mathematics; Switching and Rectification in Carbon-Nanotube Junctions; Scandia-and-Yttria-Stabilized Zirconia for Thermal Barriers; Environmentally Safer, Less Toxic Fire-Extinguishing Agents; Multiaxial Temperature- and Time-Dependent Failure Model; Cloverleaf Vibratory Microgyroscope with Integrated Post; Single-Vector Calibration of Wind-Tunnel Force Balances; Microgyroscope with Vibrating Post as Rotation Transducer; Continuous Tuning and Calibration of Vibratory Gyroscopes; Compact, Pneumatically Actuated Filter Shuttle; Improved Bearingless Switched-Reluctance Motor; Fluorescent Quantum Dots for Biological Labeling; Growing Three-Dimensional Corneal Tissue in a Bioreactor; Scanning Tunneling Optical Resonance Microscopy; The Micro-Arcsecond Metrology Testbed; Detecting Moving Targets by Use of Soliton Resonances; and Finite-Element Methods for Real-Time Simulation of Surgery.

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Parallel physics-informed neural networks via domain decomposition

Here we develop a distributed framework for the physics-informed neural networks (PINNs) based on two recent extensions, namely conservative PINNs (cPINNs) and extended PINNs (XPINNs), which employ domain decomposition in space and in time-space, respectively. This domain decomposition endows cPINNs and XPINNs with several advantages over the vanilla PINNs, such as parallelization capacity, large representation capacity, efficient hyperparameter tuning, and is particularly effective for multi-scale and multi-physics problems. Here, we present a parallel algorithm for cPINNs and XPINNs constructed with a hybrid programming model described by MPI + X, where X ∈ {CPUs, GPUs}. The main advantage of cPINN and XPINN over the more classical data and model parallel approaches is the flexibility of optimizing all hyperparameters of each neural network separately in each subdomain. We compare the performance of distributed cPINNs and XPINNs for various forward problems, using both weak and strong scalings. Our results indicate that for space domain decomposition, cPINNs are more efficient in terms of communication cost but XPINNs provide greater flexibility as they can also handle time-domain decomposition for any differential equations, and can deal with any arbitrarily shaped complex subdomains. To this end, we also present an application of the parallel XPINN method for solving an inverse diffusion problem with variable conductivity on the United States map, using ten regions as subdomains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Ocean Carbon From Space: Current Status and Priorities for the Next Decade

The ocean plays a central role in modulating the Earth’s carbon cycle. Monitoring how the ocean carbon cycle is changing is fundamental to managing climate change. Satellite remote sensing is currently our best tool for viewing the ocean surface globally and systematically, at high spatial and temporal resolutions, and the past few decades have seen an exponential growth in studies utilising satellite data for ocean carbon research. Satellite-based observations must be combined with in-situ observations and models, to obtain a comprehensive view of ocean carbon pools and fluxes. To help prioritise future research in this area, a workshop was organised that assembled leading experts working on the topic, from around the world, including remote-sensing scientists, field scientists and modellers, with the goal to articulate a collective view of the current status of ocean carbon research, identify gaps in knowledge, and formulate a scientific roadmap for the next decade, with an emphasis on evaluating where satellite remote sensing may contribute. A total of 449 scientists and stakeholders participated (with balanced gender representation), from North and South America, Europe, Asia, Africa, and Oceania. Sessions targeted both inorganic and organic pools of carbon in the ocean, in both dissolved and particulate form, as well as major fluxes of carbon between reservoirs (e.g., primary production) and at interfaces (e.g., air-sea and land–ocean). Extreme events, blue carbon and carbon budgeting were also key topics discussed. Emerging priorities identified include: expanding the networks and quality of in-situ observations; improved satellite retrievals; improved uncertainty quantification; improved understanding of vertical distributions; integration with models; improved techniques to bridge spatial and temporal scales of the different data sources; and improved fundamental understanding of the ocean carbon cycle, and of the interactions among pools of carbon and light. We also report on priorities for the specific pools and fluxes studied, and highlight issues and concerns that arose during discussions, such as the need to consider the environmental impact of satellites or space activities; the role satellites can play in monitoring ocean carbon dioxide removal approaches; economic valuation of the satellite based information; to consider how satellites can contribute to monitoring cycles of other important climatically-relevant compounds and elements; to promote diversity and inclusivity in ocean carbon research; to bring together communities working on different aspects of planetary carbon; maximising use of international bodies; to follow an open science approach; to explore new and innovative ways to remotely monitor ocean carbon; and to harness quantum computing. Overall, this paper provides a comprehensive scientific roadmap for the next decade on how satellite remote sensing could help monitor the ocean carbon cycle, and its links to the other domains, such as terrestrial and atmosphere.

oceanography↗

Challenges for unsupervised anomaly detection in particle physics

Anomaly detection relies on designing a score to determine whether a particular event is uncharacteristic of a given background distribution. One way to define a score is to use autoencoders, which rely on the ability to reconstruct certain types of data (background) but not others (signals). In this paper, we study some challenges associated with variational autoencoders, such as the dependence on hyperparameters and the metric used, in the context of anomalous signal (top and W) jets in a QCD background. We find that the hyperparameter choices strongly affect the network performance and that the optimal parameters for one signal are non-optimal for another. In exploring the networks, we uncover a connection between the latent space of a variational autoencoder trained using mean-squared-error and the optimal transport distances within the dataset. We then show that optimal transport distances to representative events in the background dataset can be used directly for anomaly detection, with performance comparable to the autoencoders. Whether using autoencoders or optimal transport distances for anomaly detection, we find that the choices that best represent the background are not necessarily best for signal identification. These challenges with unsupervised anomaly detection bolster the case for additional exploration of semi-supervised or alternative approaches.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Permutation invariant polynomial neural network based diabatic ansatz for the ( E + A ) × ( e + a ) Jahn–Teller and Pseudo-Jahn–Teller systems

In this work, the permutation invariant polynomial neural network (PIP-NN) approach is employed to construct a quasi-diabatic Hamiltonian for system with non-Abelian symmetries. It provides a flexible and compact NN-based diabatic ansatz from the related approach of Williams, Eisfeld, and co-workers. The example of $H^3_+$ is studied, which is an (E + A) × (e + a) Jahn–Teller and Pseudo-Jahn–Teller system. The PIP-NN diabatic ansatz is based on the symmetric polynomial expansion of Viel and Eisfeld, the coefficients of which are expressed with neural network functions that take permutation-invariant polynomials as input. This PIP-NN-based diabatic ansatz not only preserves the correct symmetry but also provides functional flexibility to accurately reproduce ab initio electronic structure data, thus resulting in excellent fits. Further, the adiabatic energies, energy gradients, and derivative couplings are well reproduced. A good description of the local topology of the conical intersection seam is also achieved. Therefore, this diabatic ansatz completes the PIP-NN based representation of DPEM with correct symmetries and will enable us to diabatize even more complicated systems with complex symmetries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Learning to Unknot

We introduce natural language processing into the study of knot theory, as made natural by the braid word representation of knots. We study the UNKNOT problem of determining whether or not a given knot is the unknot. After describing an algorithm to randomly generate N-crossing braids and their knot closures and discussing the induced prior on the distribution of knots, we apply binary classification to the UNKNOT decision problem. We find that the Reformer and shared-QK Transformer network architectures outperform fully-connected networks, though all perform at 95% accuracy. Perhaps surprisingly, we find that accuracy increases with the length of the braid word, and that the networks learn a direct correlation between the confidence of their predictions and the degree of the Jones polynomial. Finally, we utilize reinforcement learning (RL) to find sequences of Markov moves and braid relations that simplify knots and can identify unknots by explicitly giving the sequence of unknotting actions. Trust region policy optimization (TRPO) performs consistently well, reducing 80% of the unknots with up to 96 crossings we tested to the empty braid word, and thoroughly outperformed other RL algorithms and random walkers. Studying these actions, we find that braid relations are more useful in simplifying to the unknot than one of the Markov moves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Improving the NOvA 3-Flavour Neutrino Oscillation Analysis

NOvA is a long-baseline neutrino experiment studying neutrino oscillations, a quantum mechanical interference phenomena where the observed neutrino flavour differs from that measured earlier, stemming from neutrino mass and flavour states mixing. NOvA consists of two functionally identical tracking calorimeter detectors deployed in the Fermilab NuMI beam. Both detectors are placed 14.6 mrad off the beam axis to achieve a narrow energy peak at 1.8 GeV at an oscillation maximum. The NOvA 3-flavour oscillation analysis measures the neutrino oscillation parameters sin2θ23 and ∆m232 as well as sets limit to δCP , the octant of θ23 and the sign of ∆m32. The event selection for 3-flavour neutrino oscillation analysis ensures the maximum quantity of signal is made available and a minimal amount of background is present. The current disappearance analysis selection has an efficiency of 80% for selecting νμ CC events, and with some improvements additional events could be recovered into the analysis to improve the sensitivity to the aforementioned oscillation parameters. In an effort to recover the currently rejected signal event to the analysis, these events were trained in a classification neural network. The aim of the network was to divide the data into signal (νμ CC events) and background (NC and νe CC events). The highest performing network gave an additional figure of merit gain of 2.34 increasing the sensitivity by 4.3% in effective POT equal to 33 days of additional data taking. This was compared to changing the current particle identification event selection cuts, the best result out of the tested cut combinations gave an additional FOM of 3.36 equal to 3.7% increase in effective POT equivalent to 28 days of data taking.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Deep learning-based quasi-continuum theory for structure of confined fluids

Predicting the structural properties of water and simple fluids confined in nanometer scale pores and channels is essential in, for example, energy storage and biomolecular systems. Classical continuum theories fail to accurately capture the interfacial structure of fluids. In this work, we develop a deep learning-based quasi-continuum theory (DL-QT) to predict the concentration and potential profiles of a Lennard-Jones (LJ) fluid and water confined in a nanochannel. The deep learning model is built based on a convolutional encoder–decoder network (CED) and is applied for high-dimensional surrogate modeling to relate the fluid properties to the fluid–fluid potential. The CED model is then combined with the interatomic potential-based continuum theory to determine the concentration profiles of a confined LJ fluid and confined water. Further, we show that the DL-QT model exhibits robust predictive performance for a confined LJ fluid under various thermodynamic states and for water confined in a nanochannel of different widths. The DL-QT model seamlessly connects molecular physics at the nanoscale with continuum theory by using a deep learning model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modulation and Modeling of Three-Dimensional Nanowire Assemblies Targeting Gas Sensors with High Response and Reliability

Despite improved sensitivity, simple downsizing of gas-sensing components to randomly arranged nanostructures often faces challenges associated with unpredictable electrical conduction pathways. In the present study, controlled fabrication of three-dimensional (3D) metal oxide nanowire networks is demonstrated that can greatly improve both signal stability and sensor response compared to random nanowire arrays. For example, the highest ever reported H 2 S gas response value, and a 5 times lower relative standard deviation of baseline resistance than that of random nanowires assemblies, are achieved with the ordered 3D nanowire network. Systematic engineering of 3D geometries and their modeling, utilizing equivalent circuit components, provide additional insights into the electrical conduction and gas-sensing response of 3D assemblies, revealing the critical importance of wire-to-wire junction points and their arrangement. Here these findings suggest new design rules for both enhanced performance and reliability of chemical sensors, which may also be extended to other devices based on nanoscale building blocks.

36 MATERIALS SCIENCE↗

DPM: A deep learning PDE augmentation method with application to large-eddy simulation

A framework is introduced that leverages known physics to reduce overfitting in machine learning for scientific applications. The partial differential equation (PDE) that expresses the physics is augmented with a neural network that uses available data to learn a description of the corresponding unknown or unrepresented physics. Training within this combined system corrects for missing, unknown, or erroneously represented physics, including discretization errors associated with the PDE's numerical solution. For optimization of the network within the PDE, an adjoint PDE is solved to provide high-dimensional gradients, and a stochastic adjoint method (SAM) further accelerates training. Additionally, the approach is demonstrated for large-eddy simulation (LES) of turbulence. High-fidelity direct numerical simulations (DNS) of decaying isotropic turbulence provide the training data used to learn sub-filter-scale closures for the filtered Navier–Stokes equations. Out-of-sample comparisons show that the deep learning PDE method outperforms widely-used models, even for filter sizes so large that they become qualitatively incorrect. It also significantly outperforms the same neural network when a priori trained based on simple data mismatch, not accounting for the full PDE. Measures of discretization errors, which are well-known to be consequential in LES, point to the importance of the unified training formulation's design, which without modification corrects for them. For comparable accuracy, simulation runtime is significantly reduced. A relaxation of the typical discrete enforcement of the divergence-free constraint in the solver is also successful, instead allowing the DPM to approximately enforce incompressibility physics. Since the training loss function is not restricted to correspond directly to the closure to be learned, training can incorporate diverse data, including experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Hyperbolic enhancement of photocurrent patterns in minimally twisted bilayer graphene

Quasi-periodic moiré patterns and their effect on electronic properties of twisted bilayer graphene have been intensely studied. At small twist angle θ, due to atomic reconstruction, the moiré superlattice morphs into a network of narrow domain walls separating micron-scale AB and BA stacking regions. We use scanning probe photocurrent imaging to resolve nanoscale variations of the Seebeck coefficient occurring at these domain walls. The observed features become enhanced in a range of mid-infrared frequencies where the hexagonal boron nitride substrate is optically hyperbolic. Our results illustrate the capabilities of the nano-photocurrent technique for probing nanoscale electronic inhomogeneities in two-dimensional materials.

42 ENGINEERING↗

Sound propagation in realistic interactive 3D scenes with parameterized sources using deep neural operators

We address the challenge of acoustic simulations in three-dimensional (3D) virtual rooms with parametric source positions, which have applications in virtual/augmented reality, game audio, and spatial computing. The wave equation can fully describe wave phenomena such as diffraction and interference. However, conventional numerical discretization methods are computationally expensive when simulating hundreds of source and receiver positions, making simulations with parametric source positions impractical. To overcome this limitation, we propose using deep operator networks to approximate linear wave-equation operators. This enables the rapid prediction of sound propagation in realistic 3D acoustic scenes with parametric source positions, achieving millisecond-scale computations. By learning a compact surrogate model, we avoid the offline calculation and storage of impulse responses for all relevant source/listener pairs. Our experiments, including various complex scene geometries, show good agreement with reference solutions, with root mean squared errors ranging from 0.02 to 0.10 Pa. Notably, our method signifies a paradigm shift as—to our knowledge—no prior machine learning approach has achieved precise predictions of complete wave fields within realistic domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Measurement-induced criticality in random quantum circuits

We investigate the critical behavior of the entanglement transition induced by projective measurements in (Haar) random unitary quantum circuits. Using a replica approach, we map the calculation of the entanglement entropies in such circuits onto a two-dimensional statistical-mechanics model. In this language, the area- to volume-law entanglement transition can be interpreted as an ordering transition in the statistical-mechanics model. We derive the general scaling properties of the entanglement entropies and mutual information near the transition using conformal invariance. We analyze in detail the limit of infinite on-site Hilbert space dimension in which the statistical-mechanics model maps onto percolation. In particular, we compute the exact value of the universal coefficient of the logarithm of subsystem size in the n th Rényi entropies for n ≥ 1 in this limit using relatively recent results for the conformal field theory describing the critical theory of two-dimensional (2D) percolation, and we discuss how to access the generic transition at finite on-site Hilbert space dimension from this limit, which is in a universality class different from 2D percolation. Here, we also comment on the relation to the entanglement transition in random tensor networks, studied previously in Vasseur et al. [Phys. Rev. B 100, 134203 (2019)].

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Self-Healable Sulfide/Polymer Composite Electrolyte for Long-Life, Low-Lithium-Excess Lithium-Metal Batteries

Solid electrolyte-protected lithium-metal anodes promise energy-dense, safe cells. While sulfide solid electrolytes enable facile processability and fast ion transport, they suffer from complex chemo-mechanical issues, including Li plating-induced fracture and Li stripping-induced contact loss. To address these issues, a grafting approach is implemented to functionalize the sulfide solid electrolyte (Li 3,85 Sn 0.85 Sb 0.15 S 4 ) with a self-healing unit. This leads to a dynamic bonding between the solid electrolyte network and a mechanically robust polymer scaffold, which reversibly accommodates the volume changes of the lithium-metal anode. Thus, the approach improves the interfacial contact between the lithium-metal anode and the composite electrolyte, enabling stable cycling at a mild stack pressure (160 kPa). With a negative to positive capacity ratio equals to 1, pouch full cells with a high-nickel cathode (nickel content > 90%) and lithium-metal anode display 92% capacity retention for 140 cycles. Engineering the interface between solid electrolyte and the polymeric binder offers a promising pathway to address the chemo-mechanical issues.

36 MATERIALS SCIENCE↗

Gravitational wave spectrum of chain inflation

Chain inflation is an alternative to slow-roll inflation in which the inflaton tunnels along a large number of consecutive minima in its potential. In this work we perform the first comprehensive calculation of the gravitational wave (GW) spectrum of chain inflation. In contrast to slow-roll inflation the latter does not stem from quantum fluctuations of the gravitational field during inflation, but rather from the bubble collisions during the first-order phase transitions associated with vacuum tunneling. Our calculation is performed within an effective theory of chain inflation which builds on an expansion of the tunneling rate capturing most of the available model space. The effective theory can be seen as chain inflation’s analog of the slow-roll expansion in rolling models of inflation. The near scale-invariance of the scalar power spectrum translates to a quasiperiodic shape of the inflaton potential in chain inflation, with the tunneling rate changing very slowly during the e-folds leading to cosmic microwave background observables. We show that chain inflation produces a very characteristic double-peak GW spectrum: a faint high-frequency peak associated with the gravitational radiation emitted during inflation, and a strong low-frequency peak associated with the graceful exit from chain inflation (marking the transition to the radiation-dominated epoch). There exist very exciting prospects to test the gravitational wave signal from chain inflation at the aLIGO-aVIRGO-KAGRA network, at LISA and /or at pulsar timing array experiments. A particularly intriguing possibility we point out is that chain inflation could be the source of the stochastic gravitational wave background recently detected by NANOGrav, PPTA, EPTA, and CPTA. We also show that the gravitational wave signal of chain inflation is often accompanied by running/ higher running of the scalar spectral index to be tested at future cosmic microwave background experiments. Published by the American Physical Society 2024

Freese, Katherine↗

Finalizing Transition to the New Data Center at BNL

Computational science, data management and analysis have been key factors in the success of Brookhaven National Laboratory's scientific programs at the Relativistic Heavy Ion Collider (RHIC), the National Synchrotron Light Source (NSLS-II), the Center for Functional Nanomaterials (CFN), and in biological, atmospheric, and energy systems science, Lattice Quantum Chromodynamics (LQCD) and Materials Science, as well as our participation in international research collaborations, such as the ATLAS Experiment at Europe's Large Hadron Collider (LHC) at CERN (Switzerland) and the Belle II Experiment at KEK (Japan). The construction of a new data center is an acknowledgement of the increasing demand for computing and storage services at BNL in the near term and enable the Lab to address the needs of the future experiments at the High-Luminosity LHC at CERN and the Electron-Ion Collider (EIC) at BNL in the long term. The Computing Facility Revitalization (CFR) project is aimed at repurposing the former National Synchrotron Light Source (NSLS-I) building as the new data center for BNL. The construction of the new data center was finished in 2021Q3, and it was delivered for production in early FY2022 for all collaborations supported by the Scientific Data and Computing Center (SDCC), including STAR, PHENIX and sPHENIX experiments at RHIC collider at BNL, the Belle II Experiment at KEK (Japan), and the Computational Science Initiative at BNL (CSI). This paper highlights the key mechanical, electrical, and networking components of the new data center in its final configuration as used in production since 2021Q4 and gives an overview for the extension of the central network systems into the new data center and the migration of a significant portion of IT load and services from the old data center to the new data center carried out in 20212023, with expected completion of the main phase of the gradual IT equipment replacement and migration from the old data center into the new one set to the end of FY2023 (Sep 30, 2023).

99 GENERAL AND MISCELLANEOUS↗