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DOE OSTI2022

Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond

We introduce an extension to the PySCF package, which makes it automatically differentiable. The implementation strategy is discussed, and example applications are presented to demonstrate the automatic differentiation framework for quantum chemistry methodology development. These include orbital optimization, properties, excited-state energies, and derivative couplings, at the mean-field level and beyond, in both molecules and solids. We also discuss some current limitations and directions for future work.

Chemistry↗

DOE OSTI2023

More Than 30 000-fold Field Enhancement of Terahertz Nanoresonators Enabled by Rapid Inverse Design

The rapid development of 6G communications using terahertz (THz) electromagnetic waves has created a demand for highly sensitive THz nanoresonators capable of detecting these waves. Among the potential candidates, THz nanogap loop arrays show promising characteristics but require significant computational resources for accurate simulation. This requirement arises because their unit cells are 10 times smaller than millimeter wavelengths, with nanogap regions that are 1 000 000 times smaller. To address this challenge, we propose a rapid inverse design method using physics-informed machine learning, employing double deep Q-learning with an analytical model of the THz nanogap loop array. In ~39 h on a middle-level personal computer, our approach identifies the optimal structure through 200 000 iterations, achieving an experimental electric field enhancement of 32 000 at 0.2 THz, 300% stronger than prior results. In conclusion, our analytical model-based approach significantly reduces the amount of computational resources required, offering a practical alternative to numerical simulation-based inverse design for THz nanodevices.

21 terahertz time-domain spectroscopy↗

DOE OSTI2020

Uncertainty-based weighted least squares density integration for background-oriented schlieren

We propose an improved density integration methodology for Background-Oriented Schlieren (BOS) measurements that overcomes the noise sensitivity of the commonly used Poisson solver. Here, the method employs a weighted least-squares (WLS) optimization of the 2D integration of the density gradient field by solving an over-determined system of equations. Weights are assigned to the grid points based on density gradient uncertainties to ensure that a less reliable measurement point has less effect on the integration procedure. Synthetic image analysis with a Gaussian density field shows that WLS constrains the propagation of random error and reduces it by 80% in comparison to Poisson for the highest noise level. Using WLS with experimental BOS measurements of flow induced by a spark plasma discharge shows a 30% reduction in density uncertainty in comparison to Poisson, thereby increasing the overall precision of the BOS density measurements.

42 ENGINEERING↗

DOE OSTI2020

Guidelines for Phase Change Material Selection Based on a Holistic System Model

Concentrating solar power (CSP) has potential to increase the amount of renewable energy on electric grids and reduce global carbon emissions, in particular because of its capability to incorporate inexpensive thermal energy storage. To realize this potential, development of latent heat storage with phase change materials (PCMs) is attractive because of its high energy density and low material cost. Research in this area has identified many promising materials, and has developed effective storage system designs that could be used to deploy PCMs. However, the field has lacked a rigorous methodology to select the optimal material for a particular CSP system. To address this need, here we present a holistic model that evaluates all important influences of PCM properties on the performance and cost of an entire CSP plant. We apply this model to over 100 of the most widely considered candidate materials, including both salts and metals. We quantify the relative value of each PCM property, and identify leading materials for application in CSP systems. This method and our results may aid future efforts to develop latent heat storage by providing a more informed view of how material selection impacts an entire CSP system.

14 SOLAR ENERGY↗

DOE OSTI2021

Reversible electrowetting transitions on superhydrophobic surfaces

An electric field applied across the interface has been shown to enable transitions from the Cassie to the Wenzel state on superhydrophobic surfaces with miniature corrugations. Molecular dynamics (MD) simulations manifest the possibility of reversible cycling between the two states when narrow surface wells support spontaneous expulsion of water in the absence of the field. With approximately 1 nm sized wells between the surface asperities, the response times to changes in the electric field are of O(0.1) ns, allowing up to GHz frequency of the cycle. Because of the orientation preferences of interfacial water in contact with the solid, the phenomenon depends on the polarity of the field normal to the interface. The threshold field strength for the Cassie-to-Wenzel transition is significantly lower for the field pointing from the aqueous phase to the surface; however, once in the Wenzel state, the opposite field direction secures tighter filling of the wells. Considerable hysteresis revealed by the delayed water retraction at decreasing field strength indicates the presence of moderate kinetic barriers to expulsion. Known to scale approximately with the square of the length scale of the corrugations, these barriers preclude the use of increased corrugation sizes while the reduction of the well diameter necessitates stronger electric fields. Field-controlled Cassie-to-Wenzel transitions are therefore optimized by using superhydrophobic surfaces with nanosized corrugations. Abrupt changes indicate a high degree of cooperativity reflecting the correlations between the wetting states of interconnected wells on the textured surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Progress toward picosecond on-chip magnetic memory

Here, we offer a perspective on the prospects of ultrafast spintronics and opto-magnetism as a pathway to high-performance, energy-efficient, and non-volatile embedded memory in digital integrated circuit applications. Conventional spintronic devices, such as spin-transfer-torque magnetic-resistive random-access memory (STT-MRAM) and spin–orbit torque MRAM, are promising due to their non-volatility, energy-efficiency, and high endurance. STT-MRAMs are now entering into the commercial market; however, they are limited in write speed to the nanosecond timescale. Improvement in the write speed of spintronic devices can significantly increase their usefulness as viable alternatives to the existing CMOS-based devices. In this article, we discuss recent studies that advance the field of ultrafast spintronics and opto-magnetism. An optimized ferromagnet–ferrimagnet exchange-coupled magnetic stack, which can serve as the free layer of a magnetic tunnel junction (MTJ), can be optically switched in as fast as ~3 ps. Integration of ultrafast magnetic switching of a similar stack into an MTJ device has enabled electrical readout of the switched state using a relatively larger tunneling magnetoresistance ratio. Purely electronic ultrafast spin–orbit torque induced switching of a ferromagnet has been demonstrated using ~6 ps long charge current pulses. We conclude our Perspective by discussing some of the challenges that remain to be addressed to accelerate ultrafast spintronics technologies toward practical implementation in high-performance digital information processing systems.

42 ENGINEERING↗

DOE OSTI2022

Design study of an edge current density diagnostic using new high-performance single-channel beam emission spectrometers at DIII-D

A novel Motional Stark Effect spectroscopy system has been designed for application at the DIII-D tokamak. The system is optimized for studies of the poloidal and toroidal magnetic field in the plasma pedestal region with frame rates of up to 10 kHz. Further, light from an existing high-photon-throughput collection lens is analyzed using four single-channel f/2.8 Czerny–Turner spectrometers that use custom-made lens systems instead of mirrors. Each spectrometer has two separate outgoing legs and is operated in a positive grating order, which allows for simultaneous observations of D-alpha and D-beta spectra. Forward modeling using the code FIDASIM shows a radial resolution of the system close to 0.6 cm and sufficiently good spectral resolution when masking the high throughput light collection lens in the horizontal direction to avoid overly strong Doppler broadening of beam emission lines. Moreover, a detailed sensitivity study considering realistic levels of readout and photon noise shows that the poloidal and toroidal magnetic field strengths can be inferred with an uncertainty of less than 1%, which will allow the inference of changes of the plasma current during transient events.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

S-band acoustoelectric amplifier in an InGaAs-AlScN-SiC architecture

Here, we report on an acoustoelectric slab waveguide heterostructure for phonon amplification using a thin Al 0.58 Sc 0.42 N film grown directly on a 4H-SiC substrate with an ultra-thin In 0.53 Ga 0.47 As epitaxial film heterogeneously integrated onto the surface of the Al 0.58 Sc 0.42 N. The aluminum scandium nitride film grown directly on silicon carbide enables a thin (∼850 nm thick) piezoelectric film to be deposited on a thermally conductive bulk substrate (370 W/m K for 4H-SiC); the high thermal conductivity of the substrate, large mobility of the semiconductor (∼7000 cm 2 /V s), and low carrier concentration (∼5 × 10 15 cm −3 ) yield low self-heating. A Sezawa mode with optimal overlap between the peak of its evanescent electric field and the semiconductor charge carriers is supported. The high velocity of the heterostructure materials allows us to operate the Sezawa mode amplifier at 3.05 GHz, demonstrating a gain of 500 dB/cm (40 dB in 800 μm). Additionally, a terminal end-to-end radio frequency gain of 7.7 dB and a nonreciprocal transmission of 52.6 dB are achieved with a dissipated DC power of 2.3 mW. In conclusion, the power added efficiency and acoustic noise figure are also characterized.

Hackett, L.↗

DOE OSTI2025

Three-Dimensional Heat Flux and Thermal Analysis of Angled Tungsten Samples on DIII-D

ITER-grade tungsten and dispersoid-strengthened tungsten samples with the top surface angled at ~15° towards the incident plasma flux were exposed to 9 H-mode discharges with edge-localized modes (ELMs) in the lower divertor of DIII-D tokamak using the Divertor Material Evaluation System (DiMES). Surface damage included cracking and flaking of material on the two samples farthest away from the plasma strike point, and significant melting of the two samples closest to the strike point. Heat flux and thermal analysis tools new to DIII-D have been applied to better understand this material response and to help optimize the exposure conditions for future experiments. SMITER field-line tracing simulations based on IRTV data and EFIT equilibria estimate an average inter-ELM perpendicular heat flux, 𝑞⊥,𝑖nter−𝐸LM , on the angled surfaces of 10.1 – 19.6 MW/m² for a majority of the 9 discharges, increasing to 15.6 – 24.5 MW/m² for the single, higher-power shot where samples melted. Fast camera data showed shallow intra-ELM melting and re-solidification, which transitioned to bulk inter-ELM melting with melt motion in the 𝐽⃗ 𝑥 𝐵⃗ direction. About 50% of the protruding volume of the most affected sample was displaced via melt-motion. SIERRA thermal modeling software was able to reproduce an onset time of melting consistent with fast camera data and final sample conditions, within < 200 ms. Maximum surface temperatures of 3122 K and 2787 K are estimated for the samples farthest away from the strike point, while the closest samples achieve melting at 4067 ms and 4750 ms into the ~5000 ms plasma exposure. A +10% increase in both the SMITER 𝑞⊥,𝑖nter−𝐸LM calculations and the estimated ELM heat loads 𝑞⊥, 𝐸LM was required to achieve this result, which is within the uncertainty of the diagnostic data but likely accounts for non-ideal geometry effects plus other physics uncertainties not included in this first iteration of modeling. This work provided valuable estimates of the 3D temperature evolution to help better understand the observed surface morphology and internal recrystallization of samples, which are discussed in detail in a complementary manuscript [1]. Benchmarking efforts with more diagnosed DIII-D experiments are underway to further refine the SMITER and SIERRA models for DiMES. Future use of these tools will enable researchers to precisely target heat flux exposure conditions in DIII-D to test, but not exceed, the thermomechanical limitations of novel plasma-facing materials.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Magnetic, Mechanical and Thermal Modeling of Superconducting, Whole-Body, Actively Shielded, 3 T MRI Magnets Wound Using MgB 2 Strands for Liquid Cryogen Free Operation

Here we present magnetic, mechanical and thermal modeling results for a 3 Tesla actively shielded whole body MRI (Magnetic Resonance Imaging) magnet consisting of coils with a square cross section of their windings. The magnet design was a segmented coil type optimized to minimize conductor length while hitting the standard field quality and DSV (Diameter of Spherical Volume) specifications as well as a standard, compact size 3 T system. It had an overall magnet length and conductor length which can lead to conduction cooled designs comparable to NbTi helium bath cooled 3 T MRI magnets. The design had a magnetic field homogeneity better than 10 ppm (part-per-million) within a DSV (Diameter of Spherical Volume) of 48 cm and the total magnet winding length of 1.37 m. A new class of MgB 2 strand especially designed for MRI applications was considered as a possible candidate for winding such magnets. This work represents the first magnetic, mechanical and thermal design for a whole-body 3 T MgB 2 short (1.37 m length) MRI magnet based on the performance parameters of existing MgB 2 wire. 3 Tesla MRI magnet can operate at 20 K at 67% of its critical current.

43 PARTICLE ACCELERATORS↗

DOE OSTI2025

Stochastic Model Predictive Control With Gaussian Wind Direction Preview for Wake Steering

This article addresses the problem of wake steering control for wind farms that explicitly consider the tradeoff between farm-level power generation and yaw duty cycle under variable and uncertain wind conditions. A novel stochastic model predictive control (MPC) algorithm is presented, which utilizes a stochastic model of the freestream wind field components in a receding horizon framework to compute optimal yaw set points that maximize the expected value of the farm power while constraining the yaw actuation. Different configurations of the algorithm are evaluated using a steady-state wind farm simulator. The proposed stochastic MPC algorithm can plan control actions over a future prediction horizon based on probabilistic estimates of the incoming wind magnitude and direction.

17 WIND ENERGY↗

DOE OSTI2025

LatticeAnalytics: Strut-Level Visualization and Inspection of Additively Manufactured Lattice Structures

Additive manufacturing (AM) is revolutionizing the production of custom components with complex internal geometries, essential for high-performance applications in diverse fields such as medicine and defense. These AM parts optimize strength while minimizing weight by utilizing internal lattice structures consisting of large quantities of small interconnected struts. However, the complexity of these structures, combined with the challenges of using X-ray Computed Tomography (XCT) data, makes validation of part reliability difficult. This ultimately inhibits the development of novel parts for our collaborating material scientists. Here, we introduce LatticeAnalytics, a novel framework specifically designed for visual inspection of defects in these lattice structures. Our framework offers an end-to-end solution that includes the data management of XCT scans, enables remote access for geographically dispersed teams through a web-based dashboard, and incorporates novel visualizations. Our analysis is facilitated by a coarse alignment between the lattice’s nominal model, a spatial graph, and the XCT data. We employ a simple VR-based approach for fast and rough alignment, followed by an offline registration and identification of the struts. With the nodes and struts aligned and identified in the volume, our framework allows querying of subvolumes containing a single strut at multiple resolutions. This avoids computation over the entire lattice and also allow for easy parallelization of down-stream computations, such as strut-specific metrics. To depict a fast overview of the strut quality, we introduce two innovative visual encodings, crucial for our collaborators’ research in creating novel AM parts: the Contour View and the Roughness Map, which depict critical geometrical and surface features of individual struts in standardized two 2D views. We evaluated the integrated system through expert interviews. The feedback confirms the framework’s practicality and its effectiveness in enhancing current inspection workflows. It solves major bottlenecks for our collaborators, ultimately helping them create novel parts with advanced properties.

Miao, Haichao [Lawrence Livermore National Laborat↗

DOE OSTI2025

PETSc/TAO developments for GPU-based early exascale systems

The Portable Extensible Toolkit for Scientific Computation (PETSc) library provides scalable solvers for nonlinear time-dependent differential and algebraic equations and for numerical optimization via the Toolkit for Advanced Optimization (TAO). PETSc is used in dozens of scientific fields and is an important building block for many simulation codes. During the U.S. Department of Energy’s Exascale Computing Project, the PETSc team has made substantial efforts to enable efficient utilization of the massive fine-grain parallelism present within exascale compute nodes and to enable performance portability across exascale architectures. We recap some of the challenges that designers of numerical libraries face in such an endeavor, and then discuss the many developments we have made, which include the addition of new GPU backends, features supporting efficient on-device matrix assembly, better support for asynchronicity and GPU kernel concurrency, and new communication infrastructure. In conclusion, we evaluate the performance of these developments on some pre-exascale systems as well as the early exascale systems Frontier and Aurora, using compute kernel, communication layer, solver, and mini-application benchmark studies, and then close with a few observations drawn from our experiences on the tension between portable performance and other goals of numerical libraries.

Exascale Computing Project (ECP)↗

DOE OSTI2024

HERO WEC V1: Design and Experimental Data Collection Efforts

The Hydraulic and Electric Reverse Osmosis Wave Energy Converter (HERO WEC) is a research platform aimed at developing a modular, small-scale wave-powered desalination system for remote and disaster-response applications. Funded by the Department of Energy (DOE)'s Water Power Technologies Office (WPTO), the project aims to advance wave-powered desalination by developing and testing a small-scale, modular wave energy converter (WEC). The insights gained from this project will help guide the design and development of larger-scale wave energy devices as well as the integration of marine energy and reverse osmosis (RO) desalination. The HERO WEC was initially developed to derisk the Waves to Water prize, enabling the staff to practice WEC deployment and recovery, while optimizing installation protocols ologies, aiming to advance the broader fields of marine energy and water treatment.

13 HYDRO ENERGY↗

DOE OSTI2025

Field Emission Analysis in SRF Cavities for PIP-II Using GEANT4

Field emission (FE) remains a significant hurdle for achieving optimal performance and reliability in superconducting radiofrequency (SRF) cavities used in accelerator cryomodules. A thorough understanding of the generation and propagation of FE-induced radiation is therefore essential to mitigate this problem. The absence of standardized measurement protocols further complicates the comparison of radiation data across different testing phases and facilities. This highlights the need for a precise quantitative method to diagnose and analyze FE-induced radiation. Such efforts could prove beneficial for improving cavity preparation and cleanroom assembly techniques during the prototype and production stages of Fermilab's Proton Improvement Plan-II (PIP-II) project. This study presents the initial steps of detailed Geant4 simulations aimed at analyzing FE-induced radiation in the low-beta 650 MHz 5-cell elliptical (LB650) cavity. Our goal is to combine these results with radiation diagnostics to enhance diagnostic accuracy and optimize detector positioning. This integrated approach ultimately aims to improve the preparation, assembly, and testing procedures for PIP-II SRF cavities, ensuring the delivery of FE-free cryomodules.

Wijethunga, Sajini A.K. [Fermilab] (ORCID:00000002↗

DOE OSTI2026

Field Emission Analysis in SRF Cavities for PIP-II Using GEANT4

Field emission (FE) remains a key limitation to achieving optimal performance and reliability in superconducting radiofrequency (SRF) cavities used in accelerator cryomodules. Addressing this challenge requires a detailed understanding of the generation and transport of FE-induced radiation; however, the absence of standardized measurement protocols complicates comparisons across different testing stages and facilities. This work presents initial steps toward a quantitative, systematic framework for analyzing FE-induced radiation using Geant4 simulations. We model four cavity types to be deployed in Fermilab’s Proton Improvement Plan-II (PIP-II) linac - HB650, LB650, SSR2, and SSR1 - to investigate radiation signatures and their dependence on emission conditions. By integrating simulation results with radiation diagnostics, our goal is to identify probable emission sites, enhance diagnostic accuracy, and optimize detector placement. Ultimately, this approach seeks to inform cavity preparation, assembly, and testing procedures, enabling the delivery of FE-free SRF cryomodules for PIP-II.

Wijethunga, Sajini [Fermilab] (ORCID:0000000287659↗

DOE OSTI2026

Field Emission Analysis in SRF Cavities for PIP-II Using GEANT4

Wijethunga, Sajini [Fermilab] (ORCID:0000000287659↗

DOE OSTI2021

A search for spectral hardening in HAWC sources above 56 TeV

The High Altitude Water Cherenkov (HAWC) Observatory is a wide-field-of-view gamma-ray observatory that is optimized to detect gamma rays between 300 GeV and several hundred TeV. The HAWC Collaboration recently released their third source catalog (3HWC), which contains 65 sources. One of these sources, the ultra-high-energy gamma-ray source 3HWC J1908+063, may exhibit a hardening of the spectral index at the highest energies (above 56 TeV). At least two populations of particles are needed to satisfactorily explain the highest energy emission. This second component could be leptonic or hadronic in origin. If it is hadronic in origin, it would imply the presence of protons with energies up to ~1 PeV near the source. We have searched other 3HWC sources for the presence of this spectral hardening feature. If observed, this would imply that the sources could make good PeVatron candidates.

79 ASTRONOMY AND ASTROPHYSICS↗