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DOE OSTI2021

PDG: A Composite Method Based on the Resolution of the Identity

The Gaussian-3 (G3) composite approach for thermochemical properties is revisited in light of the enhanced computational efficiency and reduced memory costs by applying the resolution-of-the-identity (RI) approximation for two-electron repulsion integrals (ERIs) to the computationally demanding component methods in the G3 model: the energy and gradient computations via the second-order Møller–Plesset perturbation theory (MP2) and the energy computations using the coupled-cluster singles–doubles method augmented with noniterative triples corrections [CCSD(T)]. Efficient implementation of the RI-based methods is achieved by employing a hybrid distributed/shared memory model based on MPI and OpenMP. The new variant of the G3 composite approach based on the RI approximation is termed the RI-G3 scheme, or alternatively the PDG method. The accuracy of the new RI-G3/PDG scheme is compared to the “standard” G3 composite approach that employs the memory-expensive four-center ERIs in the MP2 and CCSD(T) calculations. Taking the computation of the heats of formation of the closed-shell molecules in the G3/99 test set as a test case, it is demonstrated that the RI approximation introduces negligible changes to the mean absolute errors relative to the standard G3 model (less than 0.1 kcal/mol), while the standard deviations remain unaltered. Furthermore, the efficiency and memory requirements for the RI-MP2 and RI-CCSD(T) methods are compared to the standard MP2 and CCSD(T) approaches, respectively. The hybrid MPI/OpenMP-based RI-MP2 energy plus gradient computation is found to attain a 7.5× speedup over the standard MP2 calculations. For the most demanding CCSD(T) calculations, the application of the RI approximation is found to nearly halve the memory demand, confer about a 4–5× speedup for the CCSD iterations, and reduce the computational time for the compute-intensive triples correction step by several hours.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Efficient Training of Deep Neural Operator Networks via Randomized Sampling

Neural operators (NOs) employ deep neural networks to learn the mappings between infinitedimensional function spaces. Deep operator network (DeepONet), a popular NO architecture, has demonstrated success in the real-time prediction of complex dynamics across various scientific and engineering applications. In this work, we introduce a random sampling technique to be adopted during the training of DeepONet, aimed at improving the generalization ability of the model, while significantly reducing the computational time. The proposed approach targets the trunk network of the DeepONet model that outputs the basis functions corresponding to the spatiotemporal locations of the bounded domain on which the physical system is defined. While constructing the loss function, DeepONet training traditionally considers a uniform grid of spatiotemporal points at which all the output functions are evaluated for each iteration. This approach leads to a larger batch size, resulting in poor generalization and increased memory demands, due to the limitations of the stochastic gradient descent (SGD) optimizer. The proposed random sampling over the inputs of the trunk net mitigates these challenges, improving generalization and reducing the memory requirements during training, resulting in significant computational gains. We validate our hypothesis through three benchmark examples, demonstrating substantial reductions in training time while achieving comparable or lower overall test errors relative to the traditional training approach. Our results indicate that incorporating randomization in the trunk network inputs during training enhances the efficiency and robustness of DeepONet, offering a promising avenue for improving the framework’s performance in modeling complex physical systems.

Karumuri, Sharmila [Department of Civil & Systems ↗

DOE OSTI2020

kynema-sgf [SWR-20-85]

Kynema-SGF (formerly AMR-Wind), wherein SGF stands for structured-grid fluid dynamics, is a massively parallel, block-structured adaptive-mesh, incompressible flow solver. The codebase was initiated in 2019 from incflo. The solver is built on top of the AMReX library. AMReX library provides the mesh data structures, mesh adaptivity, as well as the linear solvers used for solving the governing equations. Kynema-SGF is actively developed and maintained by a dedicated multi-institutional team from Lawrence Berkeley National Laboratory, National Laboratory of the Rockies, and Sandia National Laboratories. The primary applications for Kynema-SGF are: performing large-eddy simulations (LES) of atmospheric boundary layer (ABL) flows, simulating wind farm turbine-wake interactions using actuator disk or actuator line models for turbines, and as a background solver when coupled with a near-body solver (e.g., Kynema-UGF) with overset methodology to perform blade-resolved simulations of multiple wind turbines within a wind farm. For offshore applications, the ability to model the air-sea interaction effects and its impact on the ABL characteristics is another focus for the code development effort. As with other codes in the Kynema ecosystem, Kynema-SGF shares the following objectives: *an open, well-documented implementation of the state-of-the-art computational models for modeling wind farm flow physics at various fidelities that are backed by a comprehensive verification and validation (V&V) process; *be capable of performing the highest-fidelity simulations of flow fields within wind farms; and *be able to leverage the high-performance leadership class computing facilities available at DOE national laboratories.

Ananthan, Shreyas↗

DOE OSTI2023

Predicting magnetic properties of single-molecule magnets from self-interaction-free density-functional theory (Final Report)

In this project we investigated electronic structure of an intermediate-sized copper-based molecule and magnetic and hyperfine properties of several small non-magnetic and magnetic molecules including transition-metal elements by applying self-interaction corrections to density functional theory (DFT). In a sufficient number of cases, DFT-calculated electronic structure and magnetic properties of single-molecule magnets qualitatively differ from corresponding experimental data. This is partly due to self-interacting electrons within the DFT formalism. Recently, an efficient method to correct the self-interactions was proposed, i.e., Fermi-Lowdin prbital (FLO) based self-interaction corrected (SIC) methodology, within DFT. Henceforth, this method is referred to as FLO-SIC method which exists in FLOSIC code. We used this FLO-SIC method for our studies of electronic structure and magnetic and hyperfine properties of small magnetic molecules and non-magnetic molecules. Our study will provide insight into predictions of magnetic properties of single-molecule magnets where self-interaction corrections play a critical role. There are two components of this project. In the first work, we studied the electronic structure of a planar mononuclear Cu-based molecule in two oxidation states, using DFT with the FLO-SIC method. We chose this system because it is small enough and it includes a transition metal element. We found that the standard FLO-SIC method takes too much compute time even for the small transition-metal molecule and so we slightly modified the method in order to expedite the process. In the dianionic state, we found that the FLO-SIC spin density agrees quantitatively with accurate quantum chemistry methods, while DFT spin density without self-interaction corrections are severely deviated from the quantum chemistry methods. We also showed that the energy gap between the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the dianionic state is larger than that of the monoanionic state. This result is consistent with experimental data. In the second work, we investigated how the interaction between the electron spin and nuclear spin is affected by electron self-interactions within small non-magnetic and magnetic molecules. Such an interaction is called hyperfine interaction. For molecules without significant orbital angular momentum, the hyperfine interaction consists of Fermi contact and dipolar interaction terms. Since the Fermi contact term depends on electron spin density at the nuclear site, it would be highly affected by self-interaction corrections. Therefore, we calculated the hyperfine interaction for the small molecules using DFT with the slightly modified expedited FLO-SIC method which was obtained in the first work, and compared the results to experimental data and DFT calculations without self-interaction corrections. We found significant improvement of the Fermi contact term computed using the FLO-SIC method for small magnetic molecules. Overall, the first and second work provided positive outlook of application of the FLO-SIC method to magnetic molecules and systems including transition-metal elements.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Progress on 3D SRF-based architecture for quantum computing

Superconducting radio frequency (SRF) cavities are excellent choices for storing and manipulating quantum information as quantum d-level systems (qudits) due to their exceptionally long lifetimes and large accessible Hilbert spaces. A common strategy to manipulate the states is to use a nonlinear element like a transmon. We present preliminary experimental results obtained with cavity displacements and selective number dependent arbitrary phase gates for universal qudit control, and its application towards High-energy physics (HEP) simulations and beyond. We discuss the advantages and challenges associated with building a 3D SRF architecture while maintaining long cavity lifetimes in the presence of lossy components. We show how the system coherence properties can be preserved by carefully engineering to minimize the participation of the long coherence modes in different loss channels, while ensuring sufficient quantum controllability. We further discuss the path towards building multi-qudit systems.

Romanenko, Alexander↗

DOE OSTI2026

AI on the Atomic Edge: An Introduction to Artificial Intelligence in Microscopy

Invited tutorial on the application of artificial intelligence and machine learning to electron microscopy for students and early career researchers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1977

An application of interactive computer graphics technology to the design of dispersal mechanisms

Interactive computer graphics technology is combined with a general purpose mechanisms computer code to study the operational behavior of three guided bomb dispersal mechanism designs. These studies illustrate the use of computer graphics techniques to discover operational anomalies, to assess the effectiveness of design improvements, to reduce the time and cost of the modeling effort, and to provide the mechanism designer with a visual understanding of the physical operation of such systems.

Richter, B. J.↗

NASA NTRS1977

An application of interactive computer graphics technology to the design of dispersal mechanisms

Richter, B. J.↗

NASA NTRS1991

HyperCLIPS

Integration of CLIPS computer program into HyperCard computer program combines intuitive, interactive user interface of MacIntosh computer with powerful symbolic computation of expert-system interpreter. HyperCard provides excellent programming environment for quickly developing front end of application program with buttons, dialogs, and pictures, while CLIPS interpreter provides powerful inference engine for analysis and solution of complicated problems. Advantages of both packages available for wide range of uses: rapid prototyping of knowledge-based expert-systems software, interactive simulations of physical systems, and intelligent control of hypertext processes. Written in C language and Pascal.

Hill, Randall W., Jr.↗

NASA NTRS1991

Computer graphics testbed to simulate and test vision systems for space applications

A system was developed for displaying computer graphics images of space objects and the use of the system was demonstrated as a testbed for evaluating vision systems for space applications. In order to evaluate vision systems, it is desirable to be able to control all factors involved in creating the images used for processing by the vision system. Considerable time and expense is involved in building accurate physical models of space objects. Also, precise location of the model relative to the viewer and accurate location of the light source require additional effort. As part of this project, graphics models of space objects such as the Solarmax satellite are created that the user can control the light direction and the relative position of the object and the viewer. The work is also aimed at providing control of hue, shading, noise and shadows for use in demonstrating and testing imaging processing techniques. The simulated camera data can provide XYZ coordinates, pitch, yaw, and roll for the models. A physical model is also being used to provide comparison of camera images with the graphics images.

Cheatham, John B.↗

NASA NTRS1994

Microgravity sciences application visiting scientist program

Contract NAS8-38785, Microgravity Experimental and Theoretical Research, is a project involving a large number of individual research programs related to: determination of the structure of human serum albumin and other biomedically important proteins; analysis of thermodynamic properties of various proteins and models of protein nucleation; development of experimental techniques for the growth of protein crystals in space; study of the physics of electrical double layers in the mechanics of liquid interfaces; computational analysis of vapor crystal growth processes in microgravity; analysis of the influence of magnetic fields in damping residual flows in directional solidification processes; crystal growth and characterization of II-VI semiconductor alloys; and production of thin films for nonlinear optics. It is not intended that the programs will be necessarily limited to this set at any one time. The visiting scientists accomplishing these programs shall serve on-site at MSFC to take advantage of existing laboratory facilities and the daily opportunities for technical communications with various senior scientists.

Source record↗

NASA NTRS1996

Convergence Acceleration of the Navier-Stokes Equations Through Time-Derivative Preconditioning

Chorin's method of artificial compressibility is extended to both compressible and incompressible fluids by using physical arguments to define artificial fluid properties that make up a local preconditioning matrix. In particular, perturbation expansions are used to provide appropriate temporal derivatives for the equations of motion at both low speeds and low Reynolds numbers. These limiting forms are then combined into a single function that smoothly merges into the physical time derivatives at high speeds so that the equations are left unchanged at transonic, high Reynolds number conditions. The effectiveness of the resulting preconditioning procedures for the Navier-Stokes equations is demonstrated for a wide speed and Reynolds number ranges by means of stability results and computational solutions. Nevertheless, the preconditioned equations sometimes fail to provide a solution for applications for which the non-preconditioned equations converge. Often this is because the reduced dissipation in the preconditioned equations results in an unsteady solution while the more dissipative non-preconditioned equations result in a steady state. Problems of this type represent a computational challenge; it is important to distinguish between non-convergence of algorithms, and the non-existence of steady state solutions.

Merkle, Charles L.↗

NASA NTRS2016

Least Squares Shadowing Sensitivity Analysis of Chaotic Flow Around a Two-Dimensional Airfoil

Gradient-based sensitivity analysis has proven to be an enabling technology for many applications, including design of aerospace vehicles. However, conventional sensitivity analysis methods break down when applied to long-time averages of chaotic systems. This breakdown is a serious limitation because many aerospace applications involve physical phenomena that exhibit chaotic dynamics, most notably high-resolution large-eddy and direct numerical simulations of turbulent aerodynamic flows. A recently proposed methodology, Least Squares Shadowing (LSS), avoids this breakdown and advances the state of the art in sensitivity analysis for chaotic flows. The first application of LSS to a chaotic flow simulated with a large-scale computational fluid dynamics solver is presented. The LSS sensitivity computed for this chaotic flow is verified and shown to be accurate, but the computational cost of the current LSS implementation is high.

Blonigan, Patrick J.↗

NASA NTRS2017

Simulation of Guided-Wave Ultrasound Propagation in Composite Laminates: Benchmark Comparisons of Numerical Codes and Experiment

Ultrasonic wave methods constitute the leading physical mechanism for nondestructive evaluation (NDE) and structural health monitoring (SHM) of solid composite materials, such as carbon fiber reinforced polymer (CFRP) laminates. Computational models of ultrasonic wave excitation, propagation, and scattering in CFRP composites can be extremely valuable in designing practicable NDE and SHM hardware, software, and methodologies that accomplish the desired accuracy, reliability, efficiency, and coverage. The development and application of ultrasonic simulation approaches for composite materials is an active area of research in the field of NDE. This paper presents comparisons of guided wave simulations for CFRP composites implemented using four different simulation codes: the commercial finite element modeling (FEM) packages ABAQUS, ANSYS, and COMSOL, and a custom code executing the Elastodynamic Finite Integration Technique (EFIT). Benchmark comparisons are made between the simulation tools and both experimental laser Doppler vibrometry data and theoretical dispersion curves. A pristine and a delamination type case (Teflon insert in the experimental specimen) is studied. A summary is given of the accuracy of simulation results and the respective computational performance of the four different simulation tools.

Composite↗

DOE OSTI2022

McMillan map and nonlinear Twiss parameters

In this article we consider two dynamical systems: the McMillan sextupole and octupole integrable mappings originally introduced by Edwin McMillan; the second one is also known as canonical McMillan map. Both of them are simplest symmetric McMillan maps with only one intrinsic parameter, the trace of the Jacobian at the fixed point. While these dynamical systems have numerous of applications and are used in many areas of math and physics, some of their dynamical properties have not been described yet. We fulfill the gap and provide complete description of all stable trajectories including parametrization of invariant curves, Pioncaré rotation numbers and canonical action-angle variables. In the second part we relate these maps with general chaotic map in McMillan-Turaev form. We show that McMillan sextupole and octupole mappings are first order approximations of dynamics around the fixed point, in a similar way as linear map and quadratic invariant (Courant-Snyder invariant in accelerator physics) is the zeroth order approximation (known as linearization). Finally we suggest the new formalism of nonlinear Twiss parameters which incorporate dependence of rotation number as a function of amplitude, in contrast to e.g. betatron phase advance used in accelerator physics which is independent of amplitude. Specifically in application to accelerator physics this new formalism is capable of predicting dynamical aperture around 1-st, 2-nd, 3-rd and 4-th order resonances for flat beams, which is critical for beam injection/extraction.

43 PARTICLE ACCELERATORS↗

DOE OSTI2019

A two-phase substrate model for enzymatic hydrolysis of lignocellulose: application to batch and continuous reactors

Abstract Background Enzymatic hydrolysis continues to have a significant projected production cost for the biological conversion of biomass to fuels and chemicals, motivating research into improved enzyme and reactor technologies in order to reduce enzyme usage and equipment costs. However, technology development is stymied by a lack of accurate and computationally accessible enzymatic-hydrolysis reaction models. Enzymatic deconstruction of cellulosic materials is an exceedingly complex physico-chemical process. Models which elucidate specific mechanisms of deconstruction are often too computationally intensive to be accessible in process or multi-physics simulations, and empirical models are often too inflexible to be effectively applied outside of their batch contexts. In this paper, we employ a phenomenological modeling approach to represent rate slowdown due to substrate structure (implemented as two substrate phases) and feedback inhibition, and apply the model to a continuous reactor system. Results A phenomenological model was developed in order to predict glucose and solids concentrations in batch and continuous enzymatic-hydrolysis reactors from which liquor is continuously removed by ultrafiltration. A series of batch experiments were performed, varying initial conditions (solids, enzyme, and sugar concentrations), and best-fit model parameters were determined using constrained nonlinear least-squares methods. The model achieved a good fit for overall sugar yield and insoluble solids concentration, as well as for the reduced rate of sugar production over time. Additionally, without refitting model coefficients, good quantitative agreement was observed between results from continuous enzymatic-hydrolysis experiments and model predictions. Finally, the sensitivity of the model to its parameters is explored and discussed. Conclusions Although the phenomena represented by the model correspond to behaviors that emerge from clusters of mechanisms, and hence a set of model coefficients are unique to the substrate and the enzyme system, the model is efficient to solve and may be applied to novel reactor schema and implemented in computational fluid dynamics (CFD) simulations. Hence, this modeling approach finds the right balance between model complexity and computational efficiency. These capabilities have broad application to reactor design, scale-up, and process optimization.

09 BIOMASS FUELS↗

NASA NTRS2016

Validation of High-Fidelity CFD/CAA Framework for Launch Vehicle Acoustic Environment Simulation against Scale Model Test Data

A hybrid Computational Fluid Dynamics and Computational Aero-Acoustics (CFD/CAA) modeling framework has been developed for launch vehicle liftoff acoustic environment predictions. The framework couples the existing highly-scalable NASA production CFD code, Loci/CHEM, with a high-order accurate discontinuous Galerkin solver developed in the same production framework, Loci/THRUST, to accurately resolve and propagate acoustic physics across the entire launch environment. Time-accurate, Hybrid RANS/LES CFD modeling is applied for predicting the acoustic generation physics at the plume source, and a high-order accurate unstructured discontinuous Galerkin (DG) method is employed to propagate acoustic waves away from the source across large distances using high-order accurate schemes. The DG solver is capable of solving 2nd, 3rd, and 4th order Euler solutions for non-linear, conservative acoustic field propagation. Initial application testing and validation has been carried out against high resolution acoustic data from the Ares Scale Model Acoustic Test (ASMAT) series to evaluate the capabilities and production readiness of the CFD/CAA system to resolve the observed spectrum of acoustic frequency content. This paper presents results from this validation and outlines efforts to mature and improve the computational simulation framework.

Liever, Peter A.↗

DOE OSTI2023

High-fidelity parallel entangling gates on a neutral-atom quantum computer

The ability to perform entangling quantum operations with low error rates in a scalable fashion is a central element of useful quantum information processing. Neutral-atom arrays have recently emerged as a promising quantum computing platform, featuring coherent control over hundreds of qubits and any-to-any gate connectivity in a flexible, dynamically reconfigurable architecture. The main outstanding challenge has been to reduce errors in entangling operations mediated through Rydberg interactions. Here we report the realization of two-qubit entangling gates with 99.5% fidelity on up to 60 atoms in parallel, surpassing the surface-code threshold for error correction. Our method uses fast, single-pulse gates based on optimal control, atomic dark states to reduce scattering and improvements to Rydberg excitation and atom cooling. We benchmark fidelity using several methods based on repeated gate applications, characterize the physical error sources and outline future improvements. Finally, we generalize our method to design entangling gates involving a higher number of qubits, which we demonstrate by realizing low-error three-qubit gates. By enabling high-fidelity operation in a scalable, highly connected system, these advances lay the groundwork for large-scale implementation of quantum algorithms, error-corrected circuits and digital simulations.

97 MATHEMATICS AND COMPUTING↗