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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Pedestal origin and extrapolation of high-density small edge-localised-modes peak parallel energy fluence in ITER and SPARC

Experimental analysis and simulations with the BOUT++ code show that small edge-localised modes (ELMs) in reactor-relevant high-density regimes originate in a region close to the separatrix and only marginally perturb the pedestal structure. The measured divertor peak parallel energy fluence (ε ∥,peak ) for a database of small ELM scenarios in DIII-D and ASDEX Upgrade can be reproduced, within 40 % accuracy on average, if an ad hoc modification of the Eich peak parallel ELM energy fluence model is applied to account for the small ELM pedestal birth location. This allows for first-order extrapolation of small-ELM divertor ε ∥,peak to ITER and SPARC, resulting in values that satisfy the nominal melting threshold of tungsten monoblocks of 12 MJ m −2 . The findings reported in this study, both via modelling and direct measurements, constitute a step forward in assessing small ELMs in high edge-collisionality scenarios as a viable plasma regime for the operation of next-generation fusion machines.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Metrics and extrapolation of resonant magnetic perturbation thresholds for ELM suppression

This large database study of resonant magnetic perturbation (RMP) edge localized mode (ELM) suppression thresholds in the AUG, DIII-D, EAST, and KSTAR tokamaks details the key strengths and weaknesses of RMP metrics. The RMP ELM suppression database used for this work contains plasma information at the time of transition from ELMing to ELM suppressed states where a clear experimental threshold is identified. The experimental threshold distributions are compared for five metrics: (1) the island overlap width, (2) pedestal top Chirikov overlap, (3) peeling edge displacement, (4) pedestal top resonant drive, and (5) edge dominant mode overlap. The distributions, the regularity of the dependence on RMP coil currents, and the sensitivities of a given metric to equilibrium reconstruction details are compared. The overlap metric proves to be a good compromise between including the appropriate plasma response physics and maintaining a numerical robustness. This quantity does not exhibit clear power-law scalings for projection, but machine learning can assist in predicting thresholds within the existing parameter ranges and providing uncertainty quantification of those predictions. Two new first-principles models, one utilizing a threshold from the non-linear Modified Rutherford equation evaluated at the pedestal top and one utilizing the SLAYER code to calculate the linear tearing threshold from torque balance, offer possible paths to extrapolation beyond the existing database parameter space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Final Report for Zero-noise Extrapolation for Quantum Sensing

Final Report for the DOE EXPRESS 2022 project "Zero-noise Extrapolation for Quantum Sensing." Contains a description of the motivation, accomplishments, and implications of the technical work performed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Reducing the Cost of CCSD Basis Set Extrapolation in Ab Initio Computational Thermochemistry

Here, a series of approximations to CCSD contributions in computational model chemistries is presented in the context of kcal mol –1 , kJ mol –1 , and 20 cm –1 theoretical predictions of total atomization energies, benchmarked within the HEAT+CH 4 test suite. A specific set of circumstances where MP2, without empirical scaling, may be used as an effective intermediate in the first two of these accuracy ranges was determined. However, SDQ-MP4, a method long used in pursuit of kcal mol –1 accuracy but relatively unstudied in the subchemical accuracy community, offers significant improvement over the quality of MP2 as a basis-set intermediate at significantly reduced cost compared to CCSD. Given this, we argue for SDQ-MP4 as the de facto CCSD basis-set intermediate in sub-chemical accuracy calculations when CCSD in a desired basis set becomes unaffordable. We additionally report on a “CBS-like” scheme, where MP2 and SDQ-MP4 are used in conjunction to create a “cheap” three-part approximation of large CCSD basis set limits. The data for the CCSD approximation schemes are organized in such a way that model chemistry developers can locate an analog of their current approach for the CCSD basis set limit and explore alternative intermediates that either decrease computational cost or increase computational accuracy. We also show, for a handful of molecules, that SDQ-MP4 shows promise as an effective basis-set intermediate for harmonic and fundamental frequency computations, allowing for zero-point corrections of nearly CCSD(T)/ANO1 quality using simple composite methods that only require CCSD(T)/ANO0.

Thorpe, James H. [Argonne National Laboratory (ANL↗
DOE OSTI2026

Robust Design Under Uncertainty in Quantum Error Mitigation

Error mitigation techniques are crucial to achieving near-term quantum advantage. Classical postprocessing of quantum computation outcomes is a popular approach for error mitigation, which includes methods, such as zero noise extrapolation, virtual distillation, and learning-based error mitigation. However, these techniques have limitations due to the propagation of uncertainty resulting from the finite shot number of a quantum measurement. In this work, we introduce general and unbiased methods for quantifying the uncertainty and error of error-mitigated observables based on the strategic sampling of error mitigation outcomes. We then extend our approach to demonstrate the optimization of performance and robustness of error mitigation under uncertainty. To illustrate our methods, we apply them to zero noise extrapolation and Clifford date regression in the ground state of the XY model simulated using depolarizing and International Business Machines Corporation (IBM) Toronto noise models, respectively. In particular, we optimize the choice of noise levels and the allocation of shots for zero noise extrapolation and the distribution of the training circuits for Clifford data regression. While our methods are readily applicable to any postprocessing-based error mitigation approach, in practice they must not be prohibitively expensive—even though they perform optimizations of the error mitigation hyperparameters requiring sampling of a statistical distribution of error mitigation outcomes. By leveraging surrogate-based optimization, we show that our methods can efficiently perform optimal design for a zero noise extrapolation implementation. We then further demonstrate the transferability of learned zero noise extrapolation hyperparameters to other similar circuits.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Multireference diffusion Monte Carlo reaches 2D materials

Abstract Quantum confinement in 2D materials strongly enhances electronic correlation effects. Therefore, predicting the properties of these unique materials, with both a high level of accuracy and computational efficiency, without relying on adjustable parameters or functionals, remains an outstanding theoretical challenge. The majority of theoretical studies are based on the approximations of density functional theory (DFT). The reliability of DFT predictions are heavily dependent on the choice of an approximated exchange-correlation functional. Here, we estimate the magnitude of impact of correlation on the total energy for the quintessential 2D material, graphene, by performing and comparing state-of-the-art selected CI and quantum Monte Carlo extrapolated calculations for a single unit cell at the$$\Gamma$$point. We demonstrate that Self-Healing Diffusion Monte Carlo (SHDMC) obtains a very compact, but high-quality wavefunction for this system that lacks the strong basis set dependence displayed by state of the art quantum chemistry methods. The SHDMC wavefunction is of higher quality compared to that obtained from sCI, in the same orbital basis, while being$$\sim$$ 1000 times smaller in terms of determinant count compared to sCI. We also demonstrate that extrapolating SHDMC results to the infinite determinant limit compares extremely well with complete basis set extrapolated sCI. Our work paves the way for future validation of SHDMC applied to challenging 2D materials.

Science & Technology - Other Topics↗
DOE OSTI2024

Plasma performance and operational space with an RMP-ELM suppressed edge

Abstract The operational space and global performance of plasmas with edge-localized modes (ELMs) suppressed by resonant magnetic perturbations (RMPs) are surveyed by comparing AUG, DIII-D, EAST, and KSTAR stationary operating points. RMP-ELM suppression is achieved over a range of plasma currents, toroidal fields, and RMP toroidal mode numbers. Consistent operational windows in edge safety factor are found across devices, while windows in plasma shaping parameters are distinct. Accessed pedestal parameters reveal a quantitatively similar pedestal-top density limit for RMP-ELM suppression in all devices of just over 3 × 10 19 m −3 . This is surprising given the wide variance of many engineering parameters and edge collisionalities, and poses a challenge to extrapolation of the regime. Wide ranges in input power, confinement time, and stored energy are observed, with the achieved triple product found to scale like the product of current, field, and radius. Observed energy confinement scaling with engineering parameters for RMP-ELM suppressed plasmas are presented and compared with expectations from established H and L-mode scalings, including treatment of uncertainty analysis. Different scaling exponents for individual engineering parameters are found as compared to the established scalings. However, extrapolation to next-step tokamaks ITER and SPARC find overall consistency within uncertainties with the established scalings, finding no obvious performance penalty when extrapolating from the assembled multi-device RMP-ELM suppressed database. Overall this work identifies common physics for RMP-ELM suppression and highlights the need to pursue this no-ELM regime at higher magnetic field and different plasma physical size.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Exponentially Reduced Circuit Depths Using Trotter Error Mitigation

Product formulas are a popular class of digital quantum simulation algorithms due to their conceptual simplicity, low overhead, and performance, which often exceeds theoretical expectations. Recently, Richardson extrapolation and polynomial interpolation have been proposed to mitigate the Trotter error incurred by the use of these formulas. This work provides a rigorous, general analysis of these techniques for computing time-evolved observables, simplifying the interpolation algorithm in the process, and shows that extrapolation generically improves the performance of product formulas for this task. We demonstrate that, to achieve error 𝜖 in a simulation of time 𝑇 using a 𝑝 ⁢th-order product formula with extrapolation, circuit depths of 𝑂⁡(𝑇 1+1/𝑝 ⁢polylog (1/𝜖)) are sufficient—an exponential improvement in the precision over product formulas alone. Furthermore, we prove that these algorithms achieve commutator scaling, and improve the 𝑇 complexity for the interpolation algorithm. By relaxing the requirement of performing exact Chebyshev interpolation, our simplified algorithm eliminates the need for fractional implementations of Trotter steps, reducing computational overhead. Finally, we show these techniques can be combined with the classical shadows method to estimate many time-evolved local observables. Taken together, our findings provide the strongest evidence yet for the utility of Trotter error-mitigation techniques in algorithmic applications.

quantum algorithms & computation↗