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At least 235 records · Page 13

QASMBench: A Low-Level Quantum Benchmark Suite for NISQ Evaluation and Simulation

The rapid development of quantum computing (QC) in the NISQ era urgently demands a low-level benchmark suite and insightful evaluation metrics for characterizing the properties of prototype NISQ devices, the efficiency of QC programming compilers, schedulers and assemblers, and the capability of quantum system simulators in a classical computer. In this work, we fill this gap by proposing a low-level, easy-to-use benchmark suite called QASMBench based on the OpenQASM assembly representation. It consolidates commonly used quantum routines and kernels from a variety of domains including chemistry, simulation, linear algebra, searching, optimization, arithmetic, machine learning, fault tolerance, cryptography, and so on, trading-off between generality and usability. To analyze these kernels in terms of NISQ device execution, in addition to circuit width and depth, we propose four circuit metrics including gate density, retention lifespan, measurement density, and entanglement variance, to extract more insights about the execution efficiency, the susceptibility to NISQ error, and the potential gain from machine-specific optimizations. Applications in QASMBench can be launched and verified on several NISQ platforms, including IBM-Q, Rigetti, IonQ and Quantinuum. For evaluation, we measure the execution fidelity of a subset of QASMBench applications on 12 IBM-Q machines through density matrix state tomography, comprising 25K circuit evaluations. In addition we also compare the fidelity of executions among the IBM-Q machines, the IonQ QPU and the Rigetti Aspen M-1 system.

97 MATHEMATICS AND COMPUTING↗

Enhanced quantum state transfer by circumventing quantum chaotic behavior

The ability to realize high-fidelity quantum communication is one of the many facets required to build generic quantum computing devices. In addition to quantum processing, sensing, and storage, transferring the resulting quantum states demands a careful design that finds no parallel in classical communication. Existing experimental demonstrations of quantum information transfer in solid-state quantum systems are largely confined to small chains with few qubits, often relying upon non-generic schemes. Here, by using a superconducting quantum circuit featuring thirty-six tunable qubits, accompanied by general optimization procedures deeply rooted in overcoming quantum chaotic behavior, we demonstrate a scalable protocol for transferring few-particle quantum states in a two-dimensional quantum network. These include single-qubit excitation, two-qubit entangled states, and two excitations for which many-body effects are present. Our approach, combined with the quantum circuit’s versatility, paves the way to short-distance quantum communication for connecting distributed quantum processors or registers, even if hampered by inherent imperfections in actual quantum devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Markov gap for geometric reflected entropy

The reflected entropy S R (A : B) of a density matrix ρ AB is a bipartite correlation measure lower-bounded by the quantum mutual information I(A : B). In holographic states satisfying the quantum extremal surface formula, where the reflected entropy is related to the area of the entanglement wedge cross-section, there is often an order-N 2 gap between S R and I. We provide an information-theoretic interpretation of this gap by observing that S R - I is related to the fidelity of a particular Markov recovery problem that is impossible in any state whose entanglement wedge cross-section has a nonempty boundary; for this reason, we call the quantity S R - I the Markov gap. We then prove that for time-symmetric states in pure AdS 3 gravity, the Markov gap is universally lower bounded by log(2)ℓ AdS /2G N times the number of endpoints of the cross-section. We provide evidence that this lower bound continues to hold in the presence of bulk matter, and comment on how it might generalize above three bulk dimensions. Finally, we explore the Markov recovery problem controlling S R - I using fixed area states. This analysis involves deriving a formula for the quantum fidelity — in fact, for all the sandwiched Rényi relative entropies — between fixed area states with one versus two fixed areas, which may be of independent interest. We discuss, throughout the paper, connections to the general theory of multipartite entanglement in holography.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Passive Environment-Assisted Quantum Communication with GKP States

Bosonic pure-loss channel, which represents the process of photons decaying into a vacuum environment, has zero quantum capacity when the channel’s transmissivity is less than 50%. Modeled as a beam splitter interaction between the system and its environment, the performance of bosonic pure-loss channel can be enhanced by controlling the environment state. We show that by choosing the ideal Gottesman-Kitaev-Preskill (GKP) states for the system and its environment, perfect transmission of quantum information through a beam splitter is achievable at arbitrarily low transmissivities. Our explicit constructions allow for experimental demonstration of the improved performance of a quantum channel through passive environment assistance, which is potentially useful for quantum transduction where the environment state can be naturally controlled. In practice, it is crucial to consider finite-energy constraints, and high-fidelity quantum communication through a beam splitter remains achievable with GKP states at the few-photon level.

Wang, Zhaoyou [Univ. of Chicago, IL (United States↗

Development of the Functional Flow Block Diagram for the J-2X Rocket Engine System

The J-2X program calls for the upgrade of the Apollo-era Rocketdyne J-2 engine to higher power levels, using new materials and manufacturing techniques, and with more restrictive safety and reliability requirements than prior human-rated engines in NASA history. Such requirements demand a comprehensive systems engineering effort to ensure success. Pratt & Whitney Rocketdyne system engineers performed a functional analysis of the engine to establish the functional architecture. J-2X functions were captured in six major operational blocks. Each block was divided into sub-blocks or states. In each sub-block, functions necessary to perform each state were determined. A functional engine schematic consistent with the fidelity of the system model was defined for this analysis. The blocks, sub-blocks, and functions were sequentially numbered to differentiate the states in which the function were performed and to indicate the sequence of events. The Engine System was functionally partitioned, to provide separate and unique functional operators. Establishing unique functional operators as work output of the System Architecture process is novel in Liquid Propulsion Engine design. Each functional operator was described such that its unique functionality was identified. The decomposed functions were then allocated to the functional operators both of which were the inputs to the subsystem or component performance specifications. PWR also used a novel approach to identify and map the engine functional requirements to customer-specified functions. The final result was a comprehensive Functional Flow Block Diagram (FFBD) for the J-2X Engine System, decomposed to the component level and mapped to all functional requirements. This FFBD greatly facilitates component specification development, providing a well-defined trade space for functional trades at the subsystem and component level. It also provides a framework for function-based failure modes and effects analysis (FMEA), and a rigorous baseline for the functional architecture.

White, Thomas↗

Quantum state preparation and nonunitary evolution with diagonal operators

Realizing nonunitary transformations on unitary-gate-based quantum devices is critically important for simulating a variety of physical problems, including open quantum systems and subnormalized quantum states. Here, we present a dilation-based algorithm to simulate nonunitary operations using probabilistic quantum computing with only one ancilla qubit. We utilize the singular-value decomposition (SVD) to decompose any general quantum operator into a product of two unitary operators and a diagonal nonunitary operator, which we show can be implemented by a diagonal unitary operator in a one-qubit dilated space. While dilation techniques increase the number of qubits in the calculation, and thus the gate complexity, our algorithm limits the operations required in the dilated space to a diagonal unitary operator, which has known circuit decompositions. We use this algorithm to prepare random subnormalized two-level states on a quantum device with high fidelity. Furthermore, we present the accurate nonunitary dynamics of two-level open quantum systems in a dephasing channel and an amplitude-damping channel computed on a quantum device. The algorithm presented will be most useful for implementing general nonunitary operations when the SVD can be readily computed, which is the case for most operators in the noisy intermediate-scale quantum computing era.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Qudit Dynamical Decoupling on a Superconducting Quantum Processor

Multilevel qudit systems are increasingly being explored as alternatives to traditional qubit systems due to their denser information storage and processing potential. However, qudits are more susceptible to decoherence than qubits due to increased loss channels, noise sensitivity, and crosstalk. To address these challenges, we develop protocols for dynamical decoupling (DD) of qudit systems based on the Heisenberg-Weyl group. We implement and experimentally verify these DD protocols on a superconducting transmon processor that supports qudit operation based on qutrits (d = 3) and ququarts (d = 4). Specifically, we demonstrate single-qudit DD sequences to decouple qutrits and ququarts from system-bath-induced decoherence. Here we also introduce two-qudit DD sequences designed to suppress the detrimental cross-Kerr couplings between coupled qudits. This allows us to demonstrate a significant improvement in the fidelity of time-evolved qutrit Bell states. Our results highlight the utility of leveraging DD to enable scalable qudit-based quantum computing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Building a controlled-NOT gate between polarization and frequency

By harnessing multiple degrees of freedom (DoFs) within a single photon, controlled quantum unitaries, such as the two-qubit controlled-NOT ( cnot ) gate, play a pivotal role in advancing quantum communication protocols such as dense coding and entanglement distillation. In this work, we devise and realize a cnot operation between polarization and frequency DoFs by exploiting directionally dependent electro-optic phase modulation within a fiber Sagnac loop. Alongside computational basis measurements, we validate the effectiveness of this operation through the synthesis of all four Bell states in a single photon, all with fidelities greater than 98%. This demonstration opens new avenues for manipulating hyperentanglement across these two crucial DoFs, marking a foundational step toward leveraging polarization-frequency resources in fiber networks for future quantum applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Entangling remote superconducting qubits via transducer-generated multi-time-bin states

Recent studies have shown long-distance entanglement using NV centers, atoms, and quantum dots with single-photon time-bin encoding. We propose a method to entangle remote superconducting qubits via microwave-optical transduction using multi-time-bin states. By adapting conventional entanglement swapping techniques, fidelity improves from 0.75 to $0.98$ in transduction systems, and 0.66 to 0.89 in noisy channels. The protocol mitigates thermal noise without relying on purification and offers a practical path toward scalable, heterogeneous quantum systems.

Wu, Jing [Fermilab]↗

Ablation and Heating During Atmospheric Entry and Its Effect on Airburst Risk

Large meteoroids and asteroids entering the atmosphere endure tremendous heating from the shock heated air, and thereby lose a significant fraction of their mass during atmospheric entry a process known as ablation. The predicted evolution of the asteroids mass as it passes through the atmosphere can affect both the predicted energy deposition profile relevant to an airburst event, or the residual mass that strikes the ground in the case of an impact event. This presentation is divided roughly into two parts. In the first part, an overview of traditional models for heat transfer and ablation that are historically used in the meteor physics community is presented, and the validity in the asteroid entry regime discussed. Sensitivity analyses performed using the recently developed Fragment-Cloud Model (FCM) will be presented which show illustrate the range of sizes and entry parameters for which the predicted asteroid threat is most sensitive to the models for ablation and heat transfer. The second part of the presentation shall focus on recent work done under NASAs Asteroid Threat Assessment Project (ATAP) to develop new models for heat transfer and ablation using high-fidelity numerical simulation in concert with state-of-the-art experiments. Coupled computational fluid dynamics (CFD)radiation transport simulations preformed using the state-of-the-art entry modeling tools at NASA show that, for large meteoroids and asteroids, there can significant attenuation of the heat transfer to the surface (95 in some cases) by the products of ablation. In addition to the heat transfer, new models for the material response and ablation of asteroidal material have been developed [cite]. In the current work, we present finding from recent novel experiments performed in the arc jet facility at NASA Ames, which allows us to, in part, simulate the extreme environment experienced by the asteroid during entry. Briefly, the experimental set-up was comprised of a 1.5 conical article of machined H5 chondrite, which was exposed to a high-enthalpy flow resulting in approximately 4 kWcm2 of heating to the surface. A still frame capture from high-speed video taken during this experiment can be seen in Figure 1. In this figure, we can observe some of the major mechanisms for meteoroid ablation, such as melt flow, spallation (mechanical removal of material), and vaporization. Major findings from this, and other experiments will be discussed, as well progress on utilizing the data from the experiments to inform and develop improved models for ablation.

Asteroids↗

The Mars 2020 Ground Data System Architecture

The Mars 2020 Mission’s primary objective is to collect 20 geographically unique samples during its prime mission of one and a quarter Martian years, or just over 2 Earth years. Mission planners determined the project needed to develop a system that would enable the operations team to analyze engineering and science data, make science decisions, select viable rover targets at a millimeter resolution and validate an uplink bundle for a car sized rover with more complex science instruments than any previous Mars surface mission. All this had to be done within a five hour time frame. Doing this with a small team would be a challenge, but this had to be accomplished by a large team of engineers and scientists located across North America and Europe. Achieving this level of operational efficiency was unheard of in the prime mission. In addition, the mission had another set of requirements that had nothing to do with surface operations; the Mars 2020 Ground Data System (GDS) was also expected to comply with a new set of security requirements to keep up with the ever changing cybersecurity landscape. The Mars 2020 Ground Data System (GDS) is a re-architected version of the Mars Science Laboratory GDS. The primary goal was to integrate the lessons learned from previous Mars surface missions, accommodate a set of new requirements and capabilities required to ensure mission success, and comply with a new set of cybersecurity controls. The new architecture includes several unique qualities including a data lake, language-agnostic system-wide event-based operations, containerization, automated deployment, network segmentation, infrastructure-as-code, API-driven interfaces, and the first Mars surface GDS to operate primarily in the cloud. The new architecture enabled greater access to the system’s data, tighter integration with the operations team, and a higher level of traceability. The availability of the data also enabled a new set of capabilities previously not possible on surface missions. These new capabilities include an autonomous data to information, pipeline for downlink analysis, horizontal scaling of science data processing capabilities, autonomous round trip data tracking of science and engineering data, integration of flight system state into the tactical planning cycle, high fidelity targeting utilizing kinematic data, and hierarchical image and 3d meshes data representations. This paper will introduce the requirements for the Mars 2020 Mission, the heritage architecture, and the rationale for the changes to achieve the new architecture. The paper will continue to describe the fundamental changes made to the GDS architecture, how these changes enabled a more tightly integrated GDS, and the new capabilities that were enabled by the new architecture. The paper will conclude with the lessons learned from the process of rearchitecting a heritage GDS system and from the first 200 days of operations supporting over 800 users from around the world.

Lopez-Roig, Reynaldo↗

Discriminating Quantum States with Quantum Machine Learning

Quantum machine learning (QML) algorithms have obtained great relevance in the machine learning (ML) field due to the promise of quantum speedups when performing basic linear algebra subroutines (BLAS), a fundamental element in most ML algorithms. By making use of BLAS operations, we propose, implement and analyze a quantum k-means (qk-means) algorithm with a low time complexity of O(NKlog(D)I/C) to apply it to the fundamental problem of discriminating quantum states at readout. Discriminating quantum states allows the identification of quantum states |0⟩ and |1⟩ from low-level in-phase and quadrature signal (IQ) data, and can be done using custom ML models. In order to reduce dependency on a classical computer, we use the qk-means to perform state discrimination on the IBMQ Bogota device and managed to find assignment fidelities of up to 98.7% that were only marginally lower than that of the k-means algorithm. We also performed a cross-talk benchmark on the quantum device by applying both algorithms to perform state discrimination on a combination of quantum states and using Pearson Correlation coefficients and assignment fidelities of discrimination results to conclude on the presence of cross-talk on qubits. Evidence shows cross-talk in the (1, 2) and (2, 3) neighboring qubit couples for the analyzed device.

Quiroga, David↗

Fidelity and entanglement entropy for infinite-order phase transitions

Here, we study the fidelity and the entanglement entropy for the ground states of quantum systems that have infinite-order quantum phase transitions. In particular, we consider the quantum O(2) model with a spin-S truncation, where there is an infinite-order Gaussian (IOG) transition for S = 1 and there are Berezinskii-Kosterlitz-Thouless (BKT) transitions for S ≥ 2. We show that the height of the peak in the fidelity susceptibility (χ F ) converges to a finite thermodynamic value as a power law of 1 / L for the IOG transition and as 1 / ln (L) for BKT transitions. The peak position of χ F resides inside the gapped phase for both the IOG transition and BKT transitions. On the other hand, the derivative of the block entanglement entropy with respect to the coupling constant $S^{'}_{vN}$ has a peak height that diverges as ln 2 (L) for S = 1 and ln 3 (L) for S ≥ 2 and can be used to locate both kinds of transitions accurately. We include higher-order corrections for finite-size scalings and obtain the value of the central charge consistent with c = 1 predicted by conformal field theory. The crossing point of χ F between different system sizes is at the IOG point for S = 1 but is inside the gapped phase for S ≥ 2, while those of $S^{'}_{vN}$ are at the phase-transition points for all S truncations. Our work elaborates on how to use the finite-size scaling of χ F or $S^{'}_{vN}$ to detect infinite-order quantum phase transitions and discusses the efficiency and accuracy of the two methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Analysis of Launch Vehicle Liftoff Debris: Historical Perspective from Space Shuttle and Application to Artemis I

Human exploration-class launch vehicles are inherently prone to debris due to the extreme environments generated during pre-launch operations, liftoff, and flight. The use of cryogenic propellants often requires thermal protection system (TPS) coatings, typically foam, to maintain the propellant conditions in the tank and prevent an accumulation ice on the external surface of the vehicle. Some ice growth is to be expected at umbilical interfaces, vents, flanges, or brackets where it is difficult to apply TPS. This ice may come loose at any time due to wind on the launch pad, structural vibration and acoustics after rocket ignition, or aerodynamic forces during flight. This phenomena is especially apparent on vehicles with no TPS, such as the Saturn V rockets used in the Apollo Program, see Figure 1. During propellant tanking, the thermal contraction of the underlying substrate may generate cracks in the TPS (Figure 1). Chunks of TPS can release due to the expansion of ingested gas from cryopumping or from aerodynamic forces if the crack creates an offset surface. Most foams will also have a certain amount of “popcorning” where small pieces of foam will pop off during flight because of the differential between the static surface pressure and the pressure of the gas trapped in the foam cell structure. There are a number of other coating or closeout materials that may be shed from the vehicle and become debris. During pre-launch operations and liftoff, the vehicle may also be exposed to debris originating from the launch pad or ground support equipment. This debris is separate from foreign object debris, or FOD, which is not intended to be present and is strictly controlled through operations and maintenance procedures. In this case, debris is generated from hardware and materials that are necessary for launch and are subject to the intense vibration, acoustics, and direct plume impingement of the launch environment. Examples include ice from umbilicals, tape and tie wraps that protect cables, and rust or corrosion from the launch platform. While NASA has historically been aware of debris as a potential issue that could cause a failure resulting in loss of mission, loss of vehicle, or loss of crew, the likelihood and severity of that risk was not always well understood or given sufficient weight in program and flight decisions. After the Space Shuttle Columbia accident (STS-107), the investigation found that foam TPS debris shed from the external tank was the proximate cause of the damage to the orbiter wing. Six previous observations of debris released from the foam ramp that covered the bipod connecting the forward end of the orbiter to the external tank resulted in minor changes or were determined to be accepted flight risks. Two occurrences of bipod ramp foam loss were not identified until the STS-107 investigation. Despite the damage inflicted by these debris strikes, the Shuttle Program Requirements Control Board deemed the vehicle safe to fly. During the Return to Flight effort following the Columbia disaster, NASA Engineering developed a process for the assessment of debris transport, impact, and damage tolerance to support independent assessments of risk by NASA Safety and Mission Assurance (S&MA). Under this system, each element (vehicle or ground system) defines a catalog of all expected debris based on launch history, component testing, or analysis. Debris transport analysis (DTA) is conducted using the debris catalog characteristics and potential flow transport mechanisms (e.g., vehicle aerodynamics, gravity, wind, plume-driven). The predicted debris impact locations and velocities are provided to the hardware owners, who use available test data and analysis to determine whether each component can withstand the impacts. In cases where the element hardware may be severely damaged or fail, the options are to mitigate the debris source through some change in design or operation, or to work with S&MA to try to characterize the probability of the impact and damage for program risk acceptance. Because of the differences in debris characteristics and transport, the DTA has been divided between the Liftoff and Ascent regimes. The development and application of Liftoff DTA methodology from the Shuttle Program to the current Artemis Program is the subject of this paper. Liftoff DTA covers the time from the start of pre-launch operations at the launch pad, up until the vehicle clears the launch tower and there is no longer any interaction with ground systems. Debris transport during this period is broadly classified as either gravity, wind, and plume-entrained (GWPE) or plume driven (PD). GWPE debris is generally lower speed, travelling in a forward-to-aft direction. PD transport includes flow features from the rocket ignition transient, as well as plume impingement and recirculation that occur as the vehicle lifts off the launch platform. In these cases, the debris typically moves in an aft-to-forward direction at higher speeds. The applicable transport mechanisms must be considered for each piece of debris depending on the material, and release location and time. For example, rust or metallic debris from the tower could fall (GWPE) and impact the vehicle before landing on the launch platform deck where it could be also be transported by plume impingement (PD). However, falling ice (GWPE) from an umbilical is unlikely to survive impact with the vehicle or launch platform and be available for PD transport. Modeling of debris transport is accomplished using a set of DTA tools which simulate debris trajectories subject to a reference frame acceleration (i.e., gravity) and aerodynamic drag. Where the trajectory encounters a solid surface, the debris is allowed to rebound with a specified coefficient of restitution. The drag is calculated by interpolating the fluid state at each point in the debris trajectory from high-fidelity computational fluid dynamics (CFD) simulations of the launch vehicle and pad. The CFD data may either be static (steady state or time averaged), typically for GWPE transport, or dynamic (time-accurate) for PD flow features like the ignition transient. Examples of the CFD flow field solutions for the Space Launch System (SLS) rocket and launch pad are shown in Figure 2. Typical SLS debris trajectory predictions from DTA are illustrated in Figure 3. The final version of this paper will include a more detailed examination of the Liftoff DTA process developed during the Shuttle Program, and how it has been augmented and applied to the SLS rocket under the Artemis Program. Comparisons with debris observations from the Artemis I launch will demonstrate validation of the tools and methodology.

Debris↗

Scalable Bayesian optimization with randomized prior networks

Several fundamental problems in science and engineering consist of global optimization tasks involving unknown high-dimensional (black-box) functions that map a set of controllable variables to the outcomes of an expensive experiment. Bayesian Optimization (BO) techniques are known to be effective in tackling global optimization problems using a relatively small number objective function evaluations, but their performance suffers when dealing with high-dimensional outputs. To overcome the major challenge of dimensionality, here we propose a deep learning framework for BO and sequential decision making based on bootstrapped ensembles of neural architectures with randomized priors. Using appropriate architecture choices, we show that the proposed framework can approximate functional relationships between design variables and quantities of interest, even in cases where the latter take values in high-dimensional vector spaces or even infinite-dimensional function spaces. In the context of BO, we augmented the proposed probabilistic surrogates with re-parameterized Monte Carlo approximations of multiple-point (parallel) acquisition functions, as well as methodological extensions for accommodating black-box constraints and multi-fidelity information sources. We test the proposed framework against state-of-the-art methods for BO and demonstrate superior performance across several challenging tasks with high-dimensional outputs, including a constrained multi-fidelity optimization task involving shape optimization of rotor blades in turbo-machinery.

97 MATHEMATICS AND COMPUTING↗

Quantification of the importance of the modeling fidelity in the Best Estimate Plus Uncertainty analysis

In this work, the multi-physics coupling of CTF-PARCS for both steady-state and transient simulations is evaluated focusing on the quantification of the importance of the modeling fidelity when applied to the Best Estimate Plus Uncertainty safety analysis. For the steady-state, a Picard iteration approach is adopted in the coupled code while for the transient an explicit approach has been developed as a first step. The CTF-PARCS coupling is applied to the REA at HFP BOC scenario proposed in the exercise I-2c of LWR-UAM benchmark Phase III. Two different modeling choices are investigated for the nominal calculations. The first consists of including the 3D burnup information in CTF, and the second of modeling the spacers grids in both PARCS and CTF. It is observed that due to the degradation of the fuel thermal conductivity, the 3D burnup inclusion in CTF leads to significant higher centerline temperatures than the base case, with a difference up to 300 K. The spacer grids modeling shows the expected power and temperature decrease in the axial positions of the spacer grids. For the uncertainty quantification study, the multi-physics modeling including the burnup information in CTF is used. The results show that the inserted reactivity has a relative standard deviation of 13.6% mainly attributed to the nuclear data. The maximum linear power has a relative standard deviation of 16.2% due to the nuclear data as well, while the maximum centerline temperature has a relative standard deviation of 3.5% primarily caused by the fuel thermal conductivity. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Systematic improvement of trial states in phaseless auxiliary-field quantum Monte Carlo

We extend the use of coupled cluster (CC) trial states in the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method beyond single and double excitations to include both triple and quadruple excitations. With this AFQMC/CC hierarchy, we are able to systematically benchmark the method's performance on molecular systems as the quality of the trial is improved. Our results show that the phaseless AFQMC energy improves systematically and is typically significantly more accurate than the energy of the underlying trial state. However, the relative improvement compared to the trial CC energy decreases as we ascend the CC hierarchy. As the CC wavefunction is usually further approximated when used as an AFQMC trial, we also explore the relationship between the components of the CC wavefunction and the resulting AFQMC/CC error. Our results suggest that improving the representation of the CC wave function in the AFQMC trial does not always lower the bias even when it increases the fidelity of the trial with the exact ground state.

Chemical Physics (physics.chem-ph)↗

Aerosol Deposition Inside a Spent Fuel Transportation and Storage Canister (Interim Report)

This report documents the progress in preparing the ANSYS/Fluent ® and MELCOR models to perform characterization studies of aerosols dispersal and deposition within a select spent fuel cask system. Steady state thermal-hydraulic cask response is modeled with both codes, at present, while the MELCOR source code is being modified to allow imposed thermal-hydraulic conditions with aerosol physics calculations. This will allow the MELCOR model to assume the thermal-hydraulic calculation from the ANSYS/Fluent ® , while only computing the aerosol physics. Detailed results are presented on the thermal-hydraulic analysis of the MAGNASTOR ® cask for the current ANSYS/Fluent ® model, with convergent conditions observed over two fidelities. While the MELCOR computation computes the steady state conditions, they differ sufficiently from that computed with ANSYS/Fluent ® . The MELCOR analysis include a set of UO 2 sources to investigate system response for interim reporting. The airborne concentrations and evolving distributions are presented. Model development is anticipated to continue as additional components impacting flow conditions or aerosol deposition within the MAGNASTOR ® cask and Westinghouse fuel assemblies are identified.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗