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DOE OSTI2026

Scattering Processes from Quantum Simulation Algorithms for Scalar Field Theories

We provide practical simulation methods for scalar field theories on a quantum computer that yield improved asymptotics as well as concrete gate estimates for the simulation and physical qubit estimates using the surface code. We achieve these improvements through two optimizations. First, we consider a finite volume approach for estimating the elements of the S-matrix. This approach is appropriate in general for 1+1D and for certain low-energy elastic collisions in higher dimensions. Second, we implement our approach using a series of different fault-tolerant simulation algorithms for Hamiltonians formulated both in the field occupation basis and field amplitude basis. Our algorithms are based on either second-order Trotterization or qubitization. The cost of Trotterization in occupation basis scales as O ( λ N 7 | Ω | 3 / ( M 5 / 2 ϵ 3 / 2 ) ) where λ is the coupling strength, N is the occupation cutoff, | Ω | is the volume of the spatial lattice, M is the mass of the particles and ϵ is the uncertainty in the energy calculation used for the S -matrix determination. Qubitization in the field basis scales as O ( | Ω | 2 ( k 2 Λ + k M 2 ) / ϵ ) , where k is the cutoff in the field and Λ is a scaled coupling constant. We find in both cases that the bounds suggest physically meaningful simulations can be performed using on the order of 4 × 10 6 physical qubits and 10 12 T -gates which corresponds to roughly one day on a superconducting quantum computer with surface code and a cycle time of 100 ns. This places the simulation of scalar field theory within striking distance of the gate counts for the best available chemistry simulation results.

Hardy, Andrew [Toronto U.] (ORCID:0000000235817382↗

DOE OSTI2024

Majorana subsystem qubit codes that also correct odd-weight errors

Abstract A potential platform for topological quantum computation is the Majorana-based tetron architecture. Its building blocks are superconducting islands called tetrons, which host four Majorana zero modes. Existing error correcting codes can correct even-weight errors on tetrons. In a previous proposal by us, we had shown that incorporating tetrons in the stabilizer group allows us to correct a combination of odd-weight errors and even-weight errors on tetrons. In this work, we show that inclusion of tetrons in the gauge group lets us create subsystem codes from conventional Pauli stabilizer codes, which can correct both kinds of errors. Compared to the previous approach, the current approach lets us construct codes with fewer stabilizer generators. This leads to shorter fault-tolerant sequence length, and improves the fault-tolerant pseudothreshold by as much as 84%.

Physics↗

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 OSTI1989

Nuclear Safety [Vol. 30, No. 3, July-September 1989]

Nuclear Safety is a review journal that covers significant developments in the field of nuclear safety. Its scope includes the analysis and control of hazards associated with nuclear energy, operations involving fissionable materials, and the products of nuclear fission and their effects on the environment. Primary emphasis is on safety in reactor design, construction, and operation; however, the safety aspects of the entire fuel cycle, including fuel fabrication, spent-fuel processing, nuclear waste disposal, handling of radioisotopes, and environmental effects of these operations, are also treated. Table of Contents for this issue follows. GENERAL SAFETY CONSIDERATIONS: 325 Safety of Framatome Advanced Nuclear Steam Supply Systems Designs by J. A. Charles and D. Lange, 333 Book Review of Nuclear Accidents: Intervention Levels for the Protection of the Public by H. B. Piper; ACCIDENT ANALYSIS: 335 Living PRA Computer Systems by S. C. Dinsmore and H.-P. Balfanz, 343 Summary of ICAP Assessments of RELAP5/MOD2 by W. E. Driskell and R. G. Hanson; CONTROL AND INSTRUMENTATION: 352 Thermal Performance Monitoring System at Maanshan Nuclear Power Plant by H.-J. Chao, Y.-P. Lin, G.-H. Jou, L.-Y. Liao, and Y.-B. Chen; DESIGN FEATURES: 358 Warning Systems for Nuclear Power Plant Emergencies by J. H. Sorensen and D. S. Mileti; WASTE AND SPENT FUEL MANAGEMENT: 371 Activities Related to Waste Management Compiled by E G. Silver; OPERATING EXPERIENCES: 382 Steam Generator Tube Performance: Experience with Water-Cooled Nuclear Power Reactors During 1985 by O. S. Tatone and R. L. Tapping, 400 Systems Interaction Analyses: Concepts and Techniques (Part II) by M. D. Muhlheim and G. A. Murphy, 413 Reactor Shutdown Experience Compiled by J. W. Cletcher, 416 Operating U.S. Power Reactors Compiled by E G. Silver; RECENT DEVELOPMENTS: 440 General Administrative Activities Compiled by E G. Silver, 460 Reports, Standards, and Safety Guides by D. S. Queener, 466 Status of Power-Reactor Licensing Activities Compiled by E G. Silver, 470 Proposed Rule Changes as of Mar. 31, 1989; ANNOUNCEMENTS: 334 Proceedings Published, 351 CEC Seminar on Methods and Codes for Assessing the Off-Site Consequences of Nuclear Accidents, 357 Short Course on Multiphase Flow and Heat Transfer: Bases and Applications in A: The Nuclear Power Industry B: The Process Industries, 357 International Conference on Probabilistic Safety Assessment and Management, 478 International Topical Meeting on the Safety, Status, and Future of Non-Commercial Reactors and Irradiation Facilities, 475 The Authors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Bridging the gap between experiments and simulations using machine learning

The physics of inertial confinement fusion is rich and complex. Simulation codes that are used to design experiments are computationally expensive and lack the predictive capability required for extensive parameter exploration in search of a high-performing design for laser direct drive. In this work we use deep learning to build a fast emulator of experiments. To facilitate the development of the deep-learning model, an autoencoder is used to reduce the dimensionality of the input space. Two deep learning models are developed. One model is trained on a vast array of simulation data and is subsequently calibrated to expensive and limited experimental data using a technique known as “transfer learning.” The other model is trained on a statistical model and is subsequently calibrated using experimental data. A comparative study of the two predictive models is carried out. The models potentially reproduce key experimental observables with high accuracy and unprecedented inference times relative to those achieved with simulation codes. These models facilitate rapid exploration of a high dimensional input parameter space.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Clifford Hierarchy Stabilizer Codes: Transversal Non-Clifford Gates and Magic States

A fundamental problem in fault-tolerant quantum computation is the tradeoff between universality and dimensionality, exemplified by the the Bravyi-König bound for $n$-dimensional topological stabilizer codes. In this work, we extend topological Pauli stabilizer codes to a broad class of $n$-dimensional Clifford hierarchy stabilizer codes. These codes correspond to the $(n+1)$D Dijkgraaf-Witten gauge theories with non-Abelian topological order. We construct transversal non-Clifford gates through automorphism symmetries represented by cup products. In 2D, we obtain the first transversal non-Clifford logical gates including T and CS for Clifford stabilizer codes, using the automorphism of the twisted $\mathbb{Z}_2^3$ gauge theory (equivalent to $\mathbb{D}_4$ topological order). We also combine it with the just-in-time decoder to fault-tolerantly prepare the logical T magic state in $O(d)$ rounds via code switching. In 3D, we construct a transversal logical $\sqrt{\text{T}}$ gate in a non-Clifford stabilizer code at the third level of the Clifford hierarchy, located on a tetrahedron corresponding to a twisted $\mathbb{Z}_2^4$ gauge theory. Furthermore, our constructions surpass the Bravyi-König bound by achieving the logical gates in the $(n+1)$-th level of Clifford hierarchy in $n$ spatial dimension.

Kobayashi, Ryohei [Institute for Advanced Study, P↗

DOE OSTI2025

Status of the MARS code

This report describes major features of the most recent version of the MARS code as well as ongoing developments. The list of features includes various options for geometry models, a beam line builder based on MADX code, import of geometry models in GDML format, use of structured and unstructured meshes for scoring purposes, an update to the recent TENDL library for a number of projectiles at low energies (up to 250 MeV), and a recently implemented method to calculate spatial distribution of residual dose in a single computer run without an intermediate source. Examples of the code application to various projects are presented as well.

Rakhno, Igor [Fermilab] (ORCID:0000000265828058)↗

DOE OSTI2024

The accuracies of effective interactions in downfolding coupled-cluster approaches for small-dimensionality active spaces

Here, this paper evaluates the accuracy of the Hermitian form of the downfolding procedure using the double unitary coupled cluster (DUCC) ansatz on the benchmark systems of linear chains of hydrogen atoms, H6 and H8. The computational infrastructure employs the occupation-number-representation codes to construct the matrix representation of arbitrary second-quantized operators, allowing for the exact representation of exponentials of various operators. The tests demonstrate that external amplitudes from standard single-reference coupled cluster methods that sufficiently describe external (out-of-active-space) correlations reliably parameterize the Hermitian downfolded effective Hamiltonians in the DUCC formalism. The results show that this approach can overcome the problems associated with losing the variational character of corresponding energies in the corresponding SR-CC theories.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

A modified cosmic brane proposal for holographic Renyi entropy

We propose a new formula for computing holographic Renyi entropies in the presence of multiple extremal surfaces. Our proposal is based on computing the wave function in the basis of fixed-area states and assuming a diagonal approximation for the Renyi entropy. For Renyi index n ≥ 1, our proposal agrees with the existing cosmic brane proposal for holographic Renyi entropy. For n < 1, however, our proposal predicts a new phase with leading order (in Newton’s constant G) corrections to the cosmic brane proposal, even far from entanglement phase transitions and when bulk quantum corrections are unimportant. Recast in terms of optimization over fixed-area states, the difference between the two proposals can be understood to come from the order of optimization: for n < 1, the cosmic brane proposal is a minimax prescription whereas our proposal is a maximin prescription. We demonstrate the presence of such leading order corrections using illustrative examples. In particular, our proposal reproduces existing results in the literature for the PSSY model and high-energy eigenstates, providing a universal explanation for previously found leading order corrections to the n < 1 Renyi entropies.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Power and Limitations of Linear Programming Decoder for Quantum LDPC Codes

Decoding quantum error-correcting codes is a key challenge in enabling fault-tolerant quantum computation. In the classical setting, linear programming (LP) decoders offer provable performance guarantees and can leverage fast practical optimization algorithms. Although LP decoders have been proposed for quantum codes, their performance and limitations remain relatively underexplored. In this work, we uncover a key limitation of LP decoding for quantum low-density parity-check (LDPC) codes: certain constant-weight error patterns lead to ambiguous fractional solutions that cannot be resolved through independent rounding. To address this issue, we incorporate a post-processing technique known as ordered statistics decoding (OSD), which significantly enhances LP decoding performance in practice. Our results show that LP decoding, when augmented with OSD, can outperform belief propagation with the same post-processing for intermediate code sizes of up to hundreds of qubits. These findings suggest that LP-based decoders, equipped with effective post-processing, offer a promising approach for decoding near-term quantum LDPC codes.

Gu, Shouzhen [Yale U.]↗

DOE OSTI2025

Power and Limitations of Linear Programming Decoder for Quantum LDPC Codes

Gu, Shouzhen [Yale U.]↗

DOE OSTI2025

Power and Limitations of Linear Programming Decoder for Quantum LDPC Codes

Gu, Shouzhen [Yale U.]↗

DOE OSTI2026

Local Pair Natural Orbital-Based Coupled-Cluster Theory through Full Quadruples (DLPNO–CCSDTQ)

In this work, we implement a local pair natural orbitalbased coupled-cluster method through the full treatment of quadruple excitations (CCSDTQ). The domain-based local pair natural orbital (DLPNO) approach, which has successfully been applied to lower levels of coupled-cluster theory, is utilized in our algorithm, and thus our algorithm is called DLPNO-CCSDTQ. For simplicity in the working equations and in the implementation, we t 1 -dress the twoelectron integrals as well as Fock matrix elements. Our method can recover CCSDTQ-CCSDT and CCSDTQ-CCSDT(Q) energy differences on the order of 0.01−0.05 kcal mol −1 , even at a loose quadruples natural orbital (QNO) occupation number cutoff of 3.33 × 10 −6 . To highlight the capabilities of our code and its potential future applications, we showcase computations that would be intractable with canonical CCSDTQ, such as the benzene dimer, (H 2 O) 17 , and adamantane. With sufficient computing resources, computations up to 15 heavy atoms (40 atoms overall) may be feasible for fully bonded 3D systems.

Cluster chemistry↗

DOE OSTI2024

Deep learning-based predictive models for laser direct drive at the Omega Laser Facility

The rich and complex physics of inertial confinement fusion provides a unique and challenging space for high-fidelity first-principles modeling. Consequently, simulation codes that are used to design experiments are computationally expensive and lack the predictive capability required for extensive parameter exploration in search of a high-performing design for laser direct drive. In this article, we present two deep-learning-based predictive models intended to address these difficulties. The first model (TL DNN) acts as a fast emulator of simulations as well as experiments at the Omega Laser Facility. This model is trained on a simulation database and subsequently calibrated on experimental data using transfer learning. To facilitate the development of this model, an autoencoder is developed to reduce the dimensionality of the input space by compressing the laser pulse input. The model predicts key experimental scalar observables of Omega experiments with high accuracy and minimal computational cost. This deep neural net enables rapid exploration of a high-dimensional input parameter space for an optimal implosion design. The second model (DNN SM+) aims to extend the statistical modeling work of Lees et al. [Phys. Rev. Lett. 127, 105001 (2021)], by increasing the complexity of the model space and allowing for coupling between degradation terms. Since the model capacity of DNN SM+ is higher than the model of Lees et al., DNN SM+ can potentially provide an improvement in predictive capability, and we use this model to provide insight into complicated degradation dependencies.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Analysis and modeling of tungsten emission and net erosion in the DIII-D divertor using updated atomic data

Tungsten (W) is one of the leading candidate materials for plasma-facing components. However, its main drawback is its high radiative efficiency; if W penetrates the plasma, it can lead to core degradation or even collapse. Since eroded tungsten tends to ionize in the sheath and redeposit promptly, the net erosion flux that escapes prompt redeposition can differ significantly from the gross erosion. This work presents a modeling framework to estimate net erosion and photon emission from W coatings exposed to the lower divertor of DIII-D using the DiMES material exposure probe. The approach couples RustBCA for sputtering yields with a Monte Carlo transport code (LPTMC) that models redeposition and W emission. Computation is carried out with new atomic data, based on R-matrix and Mons calculations, leading to lower ionization probabilities and a twofold increase in net erosion estimates compared to calculations done with OPEN-ADAS atomic data. The model results are benchmarked against experimental measurements, showing quantitative agreement for erosion, although the trends in W emission are reproduced only qualitatively. The model is also used to assess whether W II emission can serve as a direct measurement of the net erosion of W in the lower divertor of DIII-D. Simulations show that this is not valid if the electron pressure is above ~120 Pa or if the toroidal length of the eroded material is smaller than the parallel-to-B distance traveled by impurity ions before steady-state conditions are reached. Finally, simulations suggest that when W is sputtered by carbon ions with high impact energies (≳300 eV) in DIII-D, W net erosion scales with W gross erosion and can be numerically approximated using W I flux alone as input.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Wall heating by subcritical energetic electrons generated by the runaway electron avalanche source *

Abstract Subcritical energetic electrons (SEEs) produced by the runaway electron (RE) avalanche source at energies below the runaway threshold are found to be the primary contributor to surface heating of plasma-facing components (PFCs) during final loss events. This finding is supported by theoretical analysis, computational modeling with the Kinetic Orbit Runaway electrons Code (KORC), and qualitative agreement with DIII-D experimental observations. The avalanche source generates significantly more secondary electrons below the runaway threshold, which thermalize rapidly when well-confined. However, during a final loss event, the RE beam impacts the first wall, and SEEs are deconfined before they can thermalize. Additionally, because the energy deposition length decreases faster than energy, the deposited energy density, and thus the maximum PFC surface temperature change, is larger for SEEs than REs. KORC simulations employ an analytic first wall to model particle deconfinement onto a non-axisymmetric wall composed of individual tiles. PFC surface heating is calculated using a 1D model extended to include an energy-dependent deposition length scale. Simulations of DIII-D qualitatively agree with infrared (IR) imaging only when SEEs from the avalanche source are included. These results demonstrate that SEEs are the dominant contributor to PFC surface heating and indicate that the avalanche source plays a critical role in the PFC damage caused during final loss events. The prominence of SEEs also has important implications for interpreting IR imaging, one of the primary diagnostics for RE-wall interaction diagnosis, despite REs dominating the energy and current density. This result improves predictions of wall damage due to post-disruption REs to estimate material lifetime and design RE mitigation systems for ITER and future reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Consist v0.1.0

A Python library for provenance tracking, intelligent caching, and data virtualization in scientific simulation workflows. It automatically records code, configuration, and input data to skip redundant computations and enables querying results across many runs without manual bookkeeping. Designed to support multi-model simulation workflows like the BEAM CORE toolset at LBL, but designed to be extensible to a wide range of research workflows. Combines lineage tracking features as provided by OpenLineage with deterministic hashing like SnakeMake, and adds powerful analysis tools on model outputs.

Needell, Zachary [Lawrence Berkeley National Labor↗

DOE OSTI2024

Case Study: Leveraging GenAI to Build AI-based Surrogates and Regressors for Modeling Radio Frequency Heating in Fusion Energy Science

This work presents a detailed case study on using Generative AI (GenAI) to develop AI surrogates for simulation models in fusion energy research. The scope includes the methodology, implementation, and results of using GenAI to assist in model development and optimization, comparing these results with previous manually developed models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗