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At least 829 records · Page 46

CosmoGAN: creating high-fidelity weak lensing convergence maps using Generative Adversarial Networks

Abstract Inferring model parameters from experimental data is a grand challenge in many sciences, including cosmology. This often relies critically on high fidelity numerical simulations, which are prohibitively computationally expensive. The application of deep learning techniques to generative modeling is renewing interest in using high dimensional density estimators as computationally inexpensive emulators of fully-fledged simulations. These generative models have the potential to make a dramatic shift in the field of scientific simulations, but for that shift to happen we need to study the performance of such generators in the precision regime needed for science applications. To this end, in this work we apply Generative Adversarial Networks to the problem of generating weak lensing convergence maps. We show that our generator network produces maps that are described by, with high statistical confidence, the same summary statistics as the fully simulated maps.

Mustafa, Mustafa (ORCID:0000000291770283)↗

Solving reaction dynamics with quantum computing algorithms

The description of quantum many-body dynamics is extremely challenging on classical computers, as it can involve many degrees of freedom. However, the time evolution of quantum states is a natural application for quantum computers that are designed to efficiently perform unitary transformations. Here, in this paper, we study quantum algorithms for response functions, relevant for describing different reactions governed by linear response. We focus on nuclear-physics applications and consider a qubit-efficient mapping on the lattice, which can efficiently represent the large volumes required for realistic scattering simulations. For the case of a contact interaction, we develop an algorithm for time evolution based on the Trotter approximation that scales logarithmically with the lattice size and is combined with quantum phase estimation. We eventually focus on the nuclear two-body system and a typical response function relevant for electron scattering as an example. We also investigate ground-state preparation and examine the total circuit depth required for a realistic calculation and the hardware noise level required to interpret the signal.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Integrated Computational Materials Engineering Development of Advanced High Strength Steel for Lightweight Vehicles

The goal of the ICME 3GAHSS project was to successfully demonstrate the applicability of Integrated Computational Materials Engineering (ICME) for the development and deployment of third generation advanced high strength steels (3GAHSS) for immediate weight reduction in passenger vehicles. The ICME approach integrated results from well-established computational and experimental methodologies to develop a suite of material constitutive models (deformation and failure), manufacturing process and performance simulation modules, a properties database, as well as the computational environment linking them together for both performance prediction and material optimization. This is the Final Report for the ICME 3GAHSS project, which achieved the fol-lowing objectives: 1) Developed a 3GAHSS ICME model, which includes atomistic, crystal plasticity, state variable and forming models. The 3GAHSS model was implemented in commercially available LS-DYNA and a user guide was developed to facilitate use of the model. 2) Developed and produced two 3GAHSS alloys using two different chemistries and manufacturing processes, for use in calibrating and validating the 3GAHSS ICME Model. 3) Optimized the design of an automotive subassembly by substituting 3GAHSS for AHSS yielding a design that met or exceeded all baseline performance requirements with a 30% mass savings. A technical cost model was also developed to estimate the cost per pound of weight saved when substituting 3GAHSS for AHSS. The project demonstrated the potential for 3GAHSS to achieve up to 30% weight savings in an automotive structure at a cost penalty of up to $0.32 to $1.26 per pound of weight saved. The 3GAHSS ICME Model enables the user to design 3GAHSS to desired mechanical properties in terms of strength and ductility.

36 MATERIALS SCIENCE↗

Simulation of Silicon Nanodevices at Cryogenic Temperatures for Quantum Computing

Cryogenic nanoscale semiconductor devices are crucial for a wide variety of applications. The accurate design of such devices involve solving their electrostatics from fundamental semiconductor equations at low temperatures. We employ COMSOL to model a prototype cryogenic nanostructure, that can be used to readout the spin of a single electron in silicon, for quantum computing applications. By achieving convergence down to 15 Kelvin (K), we provide a guideline of techniques that aid to enhance convergence at cryogenic temperatures. We further compare the device electrostatics at different temperatures, which aids us to estimate the accuracy with temperature.

Mohiyaddin, Fahd A.↗

Efficient computation of N -point correlation functions in D dimensions

We present efficient algorithms for computing the N-point correlation functions (NPCFs) of random fields in arbitrary D-dimensional homogeneous and isotropic spaces. Such statistics appear throughout the physical sciences and provide a natural tool to describe stochastic processes. Typically, algorithms for computing the NPCF components have $\mathscr O$(n N ) complexity (for a dataset containing n particles); their application is thus computationally infeasible unless N is small. By projecting the statistic onto a suitably defined angular basis, we show that the estimators can be written in a separable form, with complexity $\mathscr O$(n 2 ) or $\mathscr O$(n g log n g ) if evaluated using a Fast Fourier Transform on a grid of size n g . Our decomposition is built upon the D-dimensional hyperspherical harmonics; these form a complete basis on the (D – 1) sphere and are intrinsically related to angular momentum operators. Concatenation of (N – 1) such harmonics gives states of definite combined angular momentum, forming a natural separable basis for the NPCF. As N and D grow, the number of basis components quickly becomes large, providing a practical limitation to this (and all other) approaches: However, the dimensionality is greatly reduced in the presence of symmetries; for example, isotropic correlation functions require only states of zero combined angular momentum. We provide a Julia package implementing our estimators and show how they can be applied to a variety of scenarios within cosmology and fluid dynamics. The efficiency of such estimators will allow higher-order correlators to become a standard tool in the analysis of random fields.

97 MATHEMATICS AND COMPUTING↗

Quantum Computing for Enhancing Grid Security

This article introduces quantum computing as a necessary and viable tool in addressing the needs of a modernized power grid. The application of quantum computing in enhancing physical security of the grid – an increasingly difficult problem to solve– is investigated. A comparative study based on mathematically proven computing performance measures shows the merits of the proposed method and further unveils the potential benefits of quantum computing in improving grid performance.

97 MATHEMATICS AND COMPUTING↗

7th World Congress on Integrated Computational Materials Engineering (ICME 2023) (Final Technical Report)

Integrated Computational Materials Engineering (ICME) has received international attention due to its potential to shorten product development time, while lowering cost and improving design and manufacturing outcomes. ICME is an approach to designing materials solutions for specific applications that use computer modeling programs to predict the behavior of materials and integrate this information into the overall materials, processing, and manufacturing design cycle. The 7th World Congress on Integrated Computational Materials Engineering (ICME 2023) was held in Orlando, Florida from May 21–25, 2023 with the goal to convene stakeholders from across all areas of modeling and simulation, experimental specialization, and design, as well as from across academia, government, and industry, to address ICME tools and techniques and their integration, as well as to examine their application in engineering. This atmosphere facilitated rich interactions between the experimentalists, modelers, and computational and design, from academia, government, and industry, to discuss ICME tools and techniques and their application in engineering.

36 MATERIALS SCIENCE↗

X-ray micro computed tomography characterization of cellular SiC foams for their applications in chemical engineering

Open-cell SiC foams clearly are promising materials for continuous-flow chemical applications such as heterogeneous catalysis and distillation. X-ray micro computed tomography characterization of cellular β-SiC foams at a spatial voxel size of 13.6{sup 3} μm{sup 3} and the interpretation of morphological properties of SiC open-cell foams with implications to their transport properties are presented. Static liquid hold-up in SiC foams was investigated through in-situ draining experiments for the first time using the μ-CT technique providing thorough 3D information about the amount and distribution of liquid hold-up inside the foam. This will enable better modeling and design of structured reactors based on SiC foams in the future. In order to see more practical uses, μ-CT data of cellular foams must be exploited to optimize the design of the morphology of foams for a specific application. - Highlights: •Characterization of SiC foams using novel X-ray micro computed tomography. •Interpretation of structural properties of SiC foams regarding to their transport properties. •Static liquid hold-up analysis of SiC foams through in-situ draining experiments.

36 MATERIALS SCIENCE↗

The ocean model for E3SM global applications: Omega version 0.1.0 – a new high-performance computing code for exascale architectures

This paper introduces Omega, the Ocean Model for E3SM Global Applications. Omega is a new ocean model designed to run efficiently on high performance computing (HPC) platforms, including exascale heterogeneous architectures with accelerators, such as Graphics Processing Units (GPUs). Omega is written in C and uses the Kokkos performance portability library. These were chosen because they are well-supported and will help future-proof Omega for upcoming HPC architectures. Omega will eventually replace the Model for Prediction Across Scales-Ocean (MPAS-Ocean) in the US Department of Energy's (DOE's) Energy Exascale Earth System Model (E3SM). Omega runs on unstructured horizontal meshes with variable-resolution capability and implements the same horizontal discretization as MPAS-Ocean. This work documents the design and performance of Omega Version 0.1.0 (Omega-V0), which solves the shallow water equations with passive tracers and is the first step towards the full primitive equation ocean model. On Central Processing Units (CPUs), Omega-V0 is 1.4 times faster than MPAS-Ocean with the same configuration. Omega-V0 is more efficient on GPUs than CPUs on a per-watt basis – by a factor of 5.3 on Frontier and 3.6 on Aurora, two of the world's fastest exascale computers.

54 ENVIRONMENTAL SCIENCES↗

Usefulness of Direct Computed Tomography Venography in Predicting Inflow for Venous Reconstruction in Chronic Post-thrombotic Syndrome

Purpose: The purpose of this paper is to assess the applicability of direct computed tomography venography (DCTV) in assessing dominant inflow vein in the femoral confluence in extensive chronic iliofemoral venous obstruction, using venography as the gold standard. Methods: All DCTVs performed in symptomatic patients with previous iliofemoral deep vein thrombosis subsequently submitted to venography in the period from January 2014 to August 2018 were retrospectively reviewed. Two groups were defined depending on whether the femoral vein (FV) or the deep femoral vein (DFV) was the dominant inflow on venography in order to identify predictors of DFV as dominant inflow in DCTV. Statistical analysis was performed with SPSS V25. Results: A total of 30 DCTVs and subsequent venographies were reviewed. Venography identified the FV as the dominant inflow in 18 (60%) and the DFV in 12 (40%) patients. Predictors for DFV as dominant inflow were identified as follows: larger DFV diameter 50 mm and 250 mm below lesser trochanter (8.73 ± 4.34 mm vs. 11.9 ± 3.52 mm; p = 0.043 and 5.4 ± 3.90 mm vs. 8.90 ± 2.70 mm; p = 0.011); lower FV/DFV ratio 150 mm below lesser trochanter (11.39 ± 20.01 mm vs. 1.05 ± 0.47 mm; p = 0.043); and presence of FV scarring/synechiae, collaterals and abnormal wall thickness (p = 0.003, p = 0.003 and p < 0.0001). Conclusion: In cases of extensive chronic iliofemoral venous obstruction, especially when stent deployment into the DFV is entertained, the key to success is thorough pre-procedure planning focusing on choosing the access site. This study suggests DCTV is valuable in defining the dominant iliac vein inflow, but additional findings are necessary to validate these preliminary data.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

Engineering the temporal dynamics of all-optical switching with fast and slow materials

Abstract All-optical switches control the amplitude, phase, and polarization of light using optical control pulses. They can operate at ultrafast timescales – essential for technology-driven applications like optical computing, and fundamental studies like time-reflection. Conventional all-optical switches have a fixed switching time, but this work demonstrates that the response-time can be controlled by selectively controlling the light-matter-interaction in so-called fast and slow materials. The bi-material switch has a nanosecond response when the probe interacts strongly with titanium nitride near its epsilon-near-zero (ENZ) wavelength. The response-time speeds up over two orders of magnitude with increasing probe-wavelength, as light’s interaction with the faster Aluminum-doped zinc oxide (AZO) increases, eventually reaching the picosecond-scale near AZO’s ENZ-regime. This scheme provides several additional degrees of freedom for switching time control, such as probe-polarization and incident angle, and the pump-wavelength. This approach could lead to new functionalities within key applications in multiband transmission, optical computing, and nonlinear optics.

42 ENGINEERING↗

Exploiting Geometric Partitioning in Task Mapping for Parallel Computes

We present a new method for mapping applications' MPI tasks to cores of a parallel computer such that applications' communication time is reduced. We address the case of sparse node allocation, where the nodes assigned to a job are not necessarily located in a contiguous block nor within close proximity to each other in the network, although our methods generalize to contiguous allocations as well. The goal is to assign tasks to cores so that interdependent tasks are performed by "nearby' cores, thus lowering the distance messages must travel, the amount of congestion in the network, and the overall cost of communication. Our new method applies a geometric partitioning algorithm to both the tasks and the processors, and assigns task parts to the corresponding processor parts. We also present a number of algorithmic optimizations that exploit specific features of the network or application. We show that, for the structured finite difference mini-application MiniGhost, our mapping methods reduced communication time up to 75% relative to MiniGhost's default mapping on 128K cores of a Cray XK7 with sparse allocation. For the atmospheric modeling code E3SM/HOMME, our methods reduced communication time up to 31% on 32K cores of an IBM BlueGene/Q with contiguous allocation.

97 MATHEMATICS AND COMPUTING↗

Bridging the Gap between the X-ray Absorption Spectroscopy and the Computational Catalysis Communities in Heterogeneous Catalysis: A Perspective on the Current and Future Research Directions

X-ray absorption spectroscopy (XAS) [extended X-ray absorption fine structure (EXAFS) and X-ray absorption near-edge structure (XANES)] is a key technique within the heterogeneous catalysis community to probe the structure and properties of the active site(s) for a diverse range of catalytic materials. Furthermore, the interpretation of the raw experimental data to derive an atomistic picture of the catalyst requires modeling and analysis; the EXAFS data are compared to a model, and a goodness of fit parameter is used to judge the best fit. This EXAFS modeling can often be nontrivial and time-consuming; overcoming or improving these limitations remains a central challenge for the community. Considering these limitations, this Perspective highlights how recent developments in analysis software, increased availability of reliable computational models, and application of data science tools can be used to improve the speed, accuracy, and reliability of EXAFS interpretation. In particular, we emphasize the advantages of combining theory and EXAFS as a unified technique that should be treated as a standard (when applicable) to identify catalytic sites and not two separate complementary methods. Building on the recent trends in the computational catalysis community, we also present a community-driven approach to adopt FAIR Guiding Principles for the collection, analysis, dissemination, and storage of XAS data. Written with both the experimental and theory audience in mind, we provide a unified roadmap to foster collaborations between the two communities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Using analytic continuation for the hadronic vacuum polarization computation

We present two examples of applications of the analytic continuation method for computing the hadronic vacuum polarization function in space- and time-like momentum regions. These examples are the Adler function and the leading order hadronic contribution to the muon anomalous magnetic moment. We comment on the feasibility of the analytic continuation method and provide an outlook for possible further applications.

Feng, Xu↗

A Positive-Definite, WENO-Limited, High-Order Finite Volume Solver for 2-D Transport on the Cubed Sphere Using an ADER Time Discretization

Modern computer architectures reward added computation if it reduces algorithmic dependence, reduces data movement, increases accuracy/robustness, and improves memory accesses. The driving motive for this study is to develop a numerical algorithm that respects these constraints while improving accuracy and robustness. This study introduces the ADER-DT (Arbitrary DERivatives in time and space-differential transform) time discretization to positive-definite, weighted essentially nonoscillatory (WENO)-limited, finite volume transport on the cubed sphere in lieu of semidiscrete integrators. The cost of the ADER-DT algorithm is significantly improved from previous implementations without affecting accuracy. A new function-based WENO implementation is also detailed for use with the ADER-DT time discretization. While ADER-DT costs about 1.5 times more than a fourth-order, five-stage strong stability preserving Runge-Kutta (SSPRK4) method, it is far more computationally dense (which is advantageous on accelerators such as graphics processing units), and it has a larger effective maximum stable time step. ADER-DT errors converge more quickly with grid refinement than SSPRK4, giving 6.5 times less error in the L ∞ norm than SSPRK4 at the highest refinement level for smooth data. For nonsmooth data, ADER-DT resolves C 0 discontinuities more sharply. For a complex flow field, ADER exhibits less phase error than SSPRK4. In conclusion, improving both accuracy and robustness as well as better respecting modern computational efficiency requirements, we believe the method presented herein is competitive for efficiently transporting tracers over the sphere for applications targeting modern computing architectures.

97 MATHEMATICS AND COMPUTING↗

Quantum simulation of excited states from parallel contracted quantum eigensolvers

Abstract Computing excited-state properties of molecules and solids is considered one of the most important near-term applications of quantum computers. While many of the current excited-state quantum algorithms differ in circuit architecture, specific exploitation of quantum advantage, or result quality, one common feature is their rooting in the Schrödinger equation. However, through contracting (or projecting) the eigenvalue equation, more efficient strategies can be designed for near-term quantum devices. Here we demonstrate that when combined with the Rayleigh–Ritz variational principle for mixed quantum states, the ground-state contracted quantum eigensolver (CQE) can be generalized to compute any number of quantum eigenstates simultaneously. We introduce two excited-state (anti-Hermitian) CQEs that perform the excited-state calculation while inheriting many of the remarkable features of the original ground-state version of the algorithm, such as its scalability. To showcase our approach, we study several model and chemical Hamiltonians and investigate the performance of different implementations.

Physics↗

Characterizing the Reproducibility of Noisy Quantum Circuits

The ability of a quantum computer to reproduce or replicate the results of a quantum circuit is a key concern for verifying and validating applications of quantum computing. Statistical variations in circuit outcomes that arise from ill-characterized fluctuations in device noise may lead to computational errors and irreproducible results. While device characterization offers a direct assessment of noise, an outstanding concern is how such metrics bound the reproducibility of a given quantum circuit. Here, we first directly assess the reproducibility of a noisy quantum circuit, in terms of the Hellinger distance between the computational results, and then we show that device characterization offers an analytic bound on the observed variability. We validate the method using an ensemble of single qubit test circuits, executed on a superconducting transmon processor with well-characterized readout and gate error rates. The resulting description for circuit reproducibility, in terms of a composite device parameter, is confirmed to define an upper bound on the observed Hellinger distance, across the variable test circuits. This predictive correlation between circuit outcomes and device characterization offers an efficient method for assessing the reproducibility of noisy quantum circuits.

97 MATHEMATICS AND COMPUTING↗

Quantum Computing for High-Energy Physics: State of the Art and Challenges

Quantum computers offer an intriguing path for a paradigmatic change of computing in the natural sciences and beyond, with the potential for achieving a so-called quantum advantage—namely, a significant (in some cases exponential) speedup of numerical simulations. The rapid development of hardware devices with various realizations of qubits enables the execution of small-scale but representative applications on quantum computers. In particular, the high-energy physics community plays a pivotal role in accessing the power of quantum computing, since the field is a driving source for challenging computational problems. This concerns, on the theoretical side, the exploration of models that are very hard or even impossible to address with classical techniques and, on the experimental side, the enormous data challenge of newly emerging experiments, such as the upgrade of the Large Hadron Collider. In this Roadmap paper, led by CERN, DESY, and IBM, we provide the status of high-energy physics quantum computations and give examples of theoretical and experimental target benchmark applications, which can be addressed in the near future. Having in mind hardware with about 100 qubits capable of executing several thousand two-qubit gates, where possible, we also provide resource estimates for the examples given using error-mitigated quantum computing. The ultimate declared goal of this task force is therefore to trigger further research in the high-energy physics community to develop interesting use cases for demonstrations on near-term quantum computers.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗