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At least 487 records · Page 27

Tula: Optimizing Time, Cost, and Generalization in Distributed Large-Batch Training

Distributed training increases the number of batches processed per iteration either by scaling-out (adding more nodes) or scaling-up (increasing the batch-size). However, the largest configuration does not necessarily yield the best performance. Horizontal scaling introduces additional communication overhead, while vertical scaling is constrained by computation cost and device memory limits. Thus, simply increasing the batch-size leads to diminishing returns: training time and cost decrease initially but eventually plateaus, creating a knee-point in the time/cost vs. batch-size pareto curve. The optimal batch-size therefore depends on the underlying model, data and available compute resources. Large batches also suffer from worse model quality due to the well-known “generalization gap”. In this paper, we present Tula, an online service that automatically optimizes time, cost, and convergence quality for large-batch training of convolutional models. It combines parallel-systems modeling with statistical performance prediction to identify the optimal batchsize. Tula predicts training time and cost within 7.5−14% error across multiple models, and achieves up to 20× overall speedup and improves test accuracy by ≈9% on average over standard large-batch training on various vision tasks, thus successfully mitigating the generalization gap and accelerating training at the same time.

Tyagi, Sahil [ORNL] (ORCID:0009000783144745)↗

A Task Based Approach for Co-Scheduling Ensemble Workloads on Heterogeneous Nodes

Scientific workflows consist of multiple, connected applications, with data and results flowing from one to another in a pipeline. Traditionally, such workflows are executed in sequential order, storing intermediate data in storage disks. Co-scheduling application workflows concurrently on the same compute nodes would greatly reduce the cost of moving data to/from storage and allow real-time analysis of intermediate results. Nevertheless, most parallel programming runtimes do not allow seamless integration of various applications in a scientific workflow, in part due to the complexity of managing data and resources. The situation is even more complicated for heterogeneous systems. In this work we extend the Minos Computing Library (MCL) runtime to accelerate pipe-lined and parallel workloads where multiple applications are running in the same system. MCL’s asynchronous task library and runtime dynamically manages resources to allow co-scheduling of multiple processes sharing heterogeneous resources. In addition, we design a custom ex- tension of the Open Compute Language (OpenCL) to enable multiple processes to share device memory. We enable MCL to coordinate these shared buffers to allow for easy, fast data sharing between applications. Using malleable micro-benchmarks and two application workflows that combine scientific simulation and AI-based analysis, we show that our method outperforms traditional approaches.

Index Terms—Parallel systems, Scheduling and Task ↗

Design Space Exploration of Ferroelectric Tunnel Junction Toward Crossbar Memories

We perform a simulation-based analysis on the potential of emerging ferroelectric tunnel junctions (FTJs) as a memory device for crossbar arrays. Though FTJs are promising due to their low power switching characteristics compared to other emerging technologies, the greatest challenge for FTJs is the tradeoff between integration density and read performance. Our analysis highlights the need to co-optimize the ferroelectric thickness of the FTJ and read/write voltages to achieve proper functionality at large array sizes. Our analysis shows that FTJ-based crossbar achieves 93% higher sense margin at isoread power of 116 nW (per bit), but this FTJ design comes at a cost of 9.28× higher write power at isowrite time of 250 ns. In response, we study the potential tradeoffs of design points outside the feasible region to understand what device characteristics are desired to overcome such challenges.

Jao, Nicholas↗

Atomic-Scale Imaging of Polarization Switching in an (Anti-)Ferroelectric Memory Material: Zirconia (ZrO2)

Direct, atomic-scale visualization of polarization switching in a functional, polycrystalline, binary oxide via in-situ high-resolution transmission electron microscopy (HRTEM) biasing is reported for the first time. Antiferroelectric (AFE) ZrO2 was used as the model system, which is important for commercial DRAMs and as emerging NVMs (through work-function engineering). We observed (1) clear shifting and coalescing of domains within a single grain, and (2) dramatic changes of the atomic arrangements and crystalline phases—both at voltages above the critical voltage measured for AFE switching. Similar synergistic in-situ structural-electrical characterization can pave the way to understand and engineer microscopic mechanisms for retention, fatigue, variability, sub-coercive switching and analog states in ferroelectric and AFE-based memory devices.

Lombardo, Sarah↗

Improved film quality of plasma enhanced atomic layer deposition SiO{sub 2} using plasma treatment cycle

Chemical, physical, and electrical characteristics of high quality silicon dioxide (SiO{sub 2}) films grown using low temperature plasma enhanced atomic layer deposition (PE-ALD) have been investigated as a buffer layer for three dimensional vertical NAND flash memory devices. The comparative angle resolved x-ray photoelectron spectroscopy studies show the plasma treatment cycle causes to shift the core level binding energy (chemical shifts) in the SiO{sub 2} film. The wet etch rates with respect to plasma treatment cycle times were varied due to curing of the SiO{sub 2} network defects by Ar{sup +} ions and oxygen radicals. It is assumed that the angle between the bonds linking SiO{sub 4} tetrahedra is a critical point understanding the variation in wet etch rate of SiO{sub 2}. The features of wet etch rate of low temperature high quality SiO{sub 2} demonstrated lower than high temperature low-pressure chemical vapor deposition (LP-CVD) SiO{sub 2} values. In addition, the better step-coverage compared to that of the LP-CVD SiO{sub 2} film was achieved from the deep trench structure having the 20:1 aspect ratio. PE-ALD SiO{sub 2} with plasma treatment cycle showed excellent I–V properties with higher breakdown voltage compared to LP-CVD SiO{sub 2} and similar to the thermal SiO{sub 2} carrier transport plot.

36 MATERIALS SCIENCE↗

Ab Initio Transport Calculations: From Normal to Superconducting Current

Applying the Bogoliubov-de Gennes equations with density-functional theory, it is possible to formulate first principles description of current-phase relationships in superconducting/normal (magnetic)/superconducting tri-layers. Such structures are the basis for the superconducting analog of Magnetoresistive random access memory devices (JMRAM). In a recent paper1 we presented results from the first attempt to formulate such a theory, applied to the Nb/Ni/Nb trilayers. In the present work we provide computational details, explaining how to construct key ingredient (scattering matrices SN ) in a framework of linear muffin-tin orbitals (LMTO).

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗

Interface reconstruction with emerging charge ordering in hexagonal manganite

Multiferroic materials, which simultaneously have multiple orderings, hold promise for use in the next generation of memory devices. We report a novel self-assembled MnO double layer forming at the interface between a multiferroic YMnO 3 film and a c-Al 2 O 3 substrate. The crystal structures and the valence states of this MnO double layer were studied by atomically resolved scanning transmission electron microscopy and spectroscopy, as well as density functional theory (DFT) calculations. A new type of charge ordering has been identified within this MnO layer, which also contributes to a polarization along the [001] direction. DFT calculations further establish the occurrence of multiple couplings between charge and lattice in this novel double layer, in addition to the polarization in nearby YMnO 3 single layer. The interface reconstruction reported here creates a new playground for emergent physics, such as giant ferroelectricity and strong magnetoelectric coupling, in manganite systems.

36 MATERIALS SCIENCE↗

Giant perpendicular magnetic anisotropy in Fe/III-V nitride thin films

Large perpendicular magnetic anisotropy (PMA) in transition metal thin films provides a pathway for enabling the intriguing physics of nanomagnetism and developing broad spintronics applications. After decades of searches for promising materials, the energy scale of PMA of transition metal thin films, unfortunately, remains only about 1 meV. This limitation has become a major bottleneck in the development of ultradense storage and memory devices. We discovered unprecedented PMA in Fe thin-film growth on the ($000\overline{1}$) N-terminated surface of III-V nitrides from first-principles calculations. PMA ranges from 24.1 meV/u.c. in Fe/BN to 53.7 meV/u.c. in Fe/InN. Symmetry-protected degeneracy between x 2 - y 2 and xy orbitals and its lift by the spin-orbit coupling play a dominant role. As a consequence, PMA in Fe/III-V nitride thin films is dominated by first-order perturbation of the spin-orbit coupling, instead of second-order in conventional transition metal/oxide thin films. This game-changing scenario would also open a new field of magnetism on transition metal/nitride interfaces.

36 MATERIALS SCIENCE↗

Large spin-orbit torque efficiency enhanced by magnetic structure of collinear antiferromagnet IrMn

Spin-orbit torque (SOT) offers promising approaches to developing energy-efficient memory devices by electric switching of magnetization. Compared to other SOT materials, metallic antiferromagnet (AFM) potentially allows the control of SOT through its magnetic structure. Here, combining the results from neutron diffraction and spin-torque ferromagnetic resonance experiments, we show that the magnetic structure of epitaxially grown L1 0 -IrMn (a collinear AFM) is distinct from the widely presumed bulk one. It consists of twin domains, with the spin axes orienting toward [111] and [–111], respectively. This unconventional magnetic structure is responsible for much larger SOT efficiencies up to 0.60 ± 0.04, compared to 0.083 ± 0.002 for the polycrystalline IrMn. Furthermore, we reveal that this magnetic structure induces a large isotropic bulk contribution and a comparable anisotropic interfacial contribution to the SOT efficiency. Our findings shed light on the critical roles of bulk and interfacial antiferromagnetism to SOT generated by metallic AFM.

36 MATERIALS SCIENCE↗

Picosecond spin-orbit torque–induced coherent magnetization switching in a ferromagnet

Electrically controllable nonvolatile magnetic memories show great potential for the replacement of conventional semiconductor-based memory technologies. Here, we experimentally demonstrate ultrafast spin-orbit torque (SOT)-induced coherent magnetization switching dynamics in a ferromagnet. We use an ultrafast photoconducting switch and a coplanar strip line to generate and guide a ~9-picosecond electrical pulse into a heavy metal/ferromagnet multilayer to induce ultrafast SOT. We then use magneto-optical probing to investigate the magnetization dynamics with sub-picosecond resolution. Ultrafast heating by the approximately 9 picosecond current pulse induces a thermal anisotropy torque which, in combination with the damping-like torque, coherently rotates the magnetization to obtain zero-crossing of magnetization in ~70 picoseconds. A macro-magnetic simulation coupled with an ultrafast heating model agrees well with the experiment and suggests coherent magnetization switching without any incubation delay on an unprecedented time scale. Our work proposes a unique magnetization switching mechanism toward markedly increasing the writing speed of SOT magnetic random-access memory devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Out-of-plane ferroelectricity and robust magnetoelectricity in quasi-two-dimensional materials

Thin-film ferroelectrics have been pursued for capacitive and nonvolatile memory devices. They rely on polarizations that are oriented in an out-of-plane direction to facilitate integration and addressability with complementary metal-oxide semiconductor architectures. The internal depolarization field, however, formed by surface charges can suppress the out-of-plane polarization in ultrathin ferroelectric films that could otherwise exhibit lower coercive fields and operate with lower power. Here, we unveil stabilization of a polar longitudinal optical (LO) mode in the n = 2 Ruddlesden–Popper family that produces out-of-plane ferroelectricity, persists under open-circuit boundary conditions, and is distinct from hyperferroelectricity. Our first-principles calculations show the stabilization of the LO mode is ubiquitous in chalcogenides and halides and relies on anharmonic trilinear mode coupling. We further show that the out-of-plane ferroelectricity can be predicted with a crystallographic tolerance factor, and we use these insights to design a room-temperature multiferroic with strong magnetoelectric coupling suitable for magneto-electric spin-orbit transistors.

36 MATERIALS SCIENCE↗

Detection of single photons by a resonant tunneling heterostructure with a quantum dot layer

Light absorption by GaAs/AlAs heterostructures with a layer of self-assembled InAs quantum dots (QDs) at resonant tunneling through an energy-selected QD has been investigated. A high sensitivity of the current through this selected tunneling channel to the absorption of single photons with a wavelength {lambda} {<=} 860 nm up to a temperature of 50 K is demonstrated; this sensitivity is caused by the Coulomb effect of the photoexcited holes captured by surrounding QDs on the resonance conditions. It is shown that single-photon absorption can discretely change the current through the system under study by a factor of more than 50. The captured-hole lifetimes have been measured, and a model has been developed to qualitatively describe the experimental data. It is also demonstrated that the InAs monolayer can effectively absorb photons. The properties of the heterostructure studied can be used not only to detect photons but also to design logical valves and optical memory devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DDStore: Distributed Data Store for Scalable Training of Graph Neural Networks on Large Atomistic Modeling Datasets

Graph neural networks (GNNs) are a class of Deep Learning models used in designing atomistic materials for effective screening of large chemical spaces. To ensure robust prediction, GNN models must be trained on large volumes of atomistic data on leadership class supercomputers. Even with the advent of modern architectures that consist of multiple storage layers that include node-local NVMe devices in addition to device memory for caching large datasets, extreme-scale model training faces I/O challenges at scale.We present DDStore, an in-memory distributed data store designed for GNN training on large-scale graph data. DDStore provides a hierarchical, distributed, data caching technique that combines data chunking, replication, low-latency random access, and high throughput communication. DDStore achieves near-linear scaling for training a GNN model using up to 1000 GPUs on the Summit and Perlmutter supercomputers, and reaches up to a 6.15x reduction in GNN training time compared to state-of-the-art methodologies.

Choi, Jong Youl↗

Synthesis, physics, and applications of ferroelectric nanomaterials

Improvement of both solution and vapor-phase synthetic techniques for nanoscale ferroelectrics has driven progress in fundamental understanding of the polar phase at reduced dimensions, and this physical insight has pushed the boundaries of ferroelectric phase stability and polarization switching to sub-10 nm dimensions. The development and characterization of new ferroelectric nanomaterials has opened new avenues toward future nonvolatile memories, devices for energy storage and conversion, biosensors, and many other applications. This prospective will illustrate recent progress on the synthesis, fundamental understanding, and applications of zero- and one-dimensional ferroelectric nanomaterials and propose new directions for future study in all three areas.

36 MATERIALS SCIENCE↗

Theoretical perspective on phase stability and polarization switching in ferroelectric hafnia

Fluorite-based ferroelectric materials are revolutionizing the application space of polar semiconductors. These materials leverage robust polarization of extremely thin films, compatibility with the silicon chip processing, and decades of manufacturing experience to enable a new generation of ferroelectric memory devices. As a new paradigm for ferroelectrics, understanding of phase transitions and the switching mechanism in fluorites is essential both for advancing applications and for fundamental science. In this article, we outline the recent progress that has been made to understand the relative phase stability, phase transition and order parameter coupling, ferroelectric switching through unique nucleation and growth processes, and how defects affect these phases and processes. The main challenges, opportunities, and next steps for leveraging these materials for next-generation devices are reviewed.

Condensed Matter Physics↗

Charging and Heating Dynamics of Nanoparticles in Nonthermal Plasmas

The focus of this award was to understand the interactions of nanometer-sized particles with ionized gases, also called plasmas. Plasmas are widely used in the fabrication of electronic circuits such as microprocessors and memory devices, in plasma display panels, as well as in medical applications. Recently, these ionized gases are finding applications in the synthesis of advanced nanomaterials with novel properties, which are based on nanometer-sized particulate (nanoparticles) building blocks. As these nanoparticles grow in the plasma environment, they interact with the plasmas species such as electrons and ions which critically determines the nanoparticle properties. The University of Minnesota researchers conducting this project performed numerical simulations and developed analytical models that described the interaction of plasma-bound nanoparticles with the plasma ions. The plasma ions bombard the nanoparticle surface with substantial energy, which can result in the rearrangement of the nanoparticles’ atoms, giving them often desirable structures at the atomic scale. Being able to tune the ion energies allows to control the properties of nanoparticles produced in order to tailor their attributes for certain applications. For instance, when used in high efficiency light emitting devices, nanoparticles produced under high fluxes of highly energetic ions may show superior light emission to particles produced under low fluxes of less energetic ions. The analytical models developed by the University of Minnesota researchers enable the research community to easily determine the energy of ions bombarding the nanoparticles. The researchers extensively tested the validity of the analytical models by comparing them to sophisticated computer simulations based on stochastic particle modeling, also called Monte Carlo modeling, which simulated the motion of hundreds of thousands of ions and their interaction with the nanoparticle surfaces. Beyond the scientific intellectual merits, this award had significant broader impacts. Two graduate students received their doctoral degrees and both have joined a U.S. manufacturer of plasma-based semiconductor processing equipment. Four undergraduate students participated in research conducted under this grant and gained valuable hands-on laboratory experience. A middle school science teacher observed research conducted under this grant and developed three new course modules that introduce middle school students to the concepts of nanometer scale, the atomic structure of matter, and the composition of matter of different chemical elements.

42 ENGINEERING↗

Theoretical Studies of Spin Crossover Metal-Organic Frameworks

The research carried out within this grant focused on characterizing spin crossover (SCO) transitions, i.e., the change in spin state, in metal-organic frameworks (MOFs). MOFs are three-dimensional networks in which metal ions or clusters are connected to multidentate ligands. By combining high porosity, large surface area, guest selectivity, structural flexibility, and SCO properties, MOFs provide a promising platform for the development of multifunctional materials, such as molecular switches, memory devices, and chemical sensors. To characterize the SCO properties of MOFs at the molecular level, we have developed a hybrid Monte Carlo / molecular dynamics (MC/MD) method that builds upon the ligand field molecular mechanics (LFMM) model. Within LFMM, conventional molecular mechanics (MM) energy expressions are supplemented with an additional term that effectively represents the ligand field stabilization energy (LFSE) arising from the splitting and different occupation of the d-based molecular orbitals. LFMM thus explicitly includes energy contributions that depend on both the instantaneous coordination geometry and the electronic structure of the metal centers. In our MC/MD method, the original LFMM model is combined with a Monte Carlo scheme based on the Metropolis acceptance/rejection criterion that is used to model spin-crossover transitions in bulk materials with multiple metal centers. We have applied our hybrid MC/MD method to investigate the SCO behavior of {Fe(pz)[Pt(CN) 4 ]}, a prototypical MOF, upon adsorption of various guest molecules. In all cases, excellent agreement was found with the available experimental data, which allowed us to develop a fundamental understanding of the molecular mechanisms that govern spin transitions in MOFs. By correlating molecular-level guest molecule-framework interactions with macroscopic SCO properties, our analysis provides design principles, at the fundamental level, for the development of MOF materials that can efficiently exploit the energy differences between spin states for gas detection and molecular sensing.

36 MATERIALS SCIENCE↗