Search NASA⌕ Search

SEARCH · Search NASA

Results for “Benchmark”

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

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Benchmarking NIMROD continuum kinetic formulations through the steady-state poloidal flow

In this work, continuum kinetic formulations are employed as a mechanism to include closure physics in an extended magnetohydrodynamics model. Two continuum kinetic approaches have been implemented in the plasma fluid code NIMROD [Sovinec et al., “Nonlinear magnetohydrodynamics with high-order finite elements,” J. Comput. Phys. 195, 355 (2004)] including a Chapman–Enskog-like (CEL) formulation and a more conventional df approach. Ion kinetic closure schemes are employed to describe the neoclassical flow properties in axisymmetric toroidal geometry. In particular, predictions for steady-state values of poloidal flow profiles in tokamak geometry are provided using both the df formulation and two different solution techniques for the CEL approach. These results are benchmarked against analytic theory predictions as well as results from the drift kinetic code DK4D. The continuum kinetic formulations employed here show agreement with both the analytic theory and DK4D results, and offer a novel velocity space representation involving higher-order finite elements in pitch angle.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics

We report a spin-free formulation of the multireference (MR) driven similarity renormalization group (DSRG) based on the ensemble normal ordering of Mukherjee and Kutzelnigg (1997). This ensemble averages over all microstates of a given total spin quantum number, and therefore, it is invariant with respect to SU(2) transformations. As such, all equations may be reformulated in terms of spin-free quantities and they closely resemble those of spin-adapted closed-shell coupled cluster (CC) theory. The current implementation is used to assess the accuracy of various truncated MR-DSRG methods (perturbation theory up to third order and iterative methods with single and double excitations) in computing the constants of 33 first-row diatomic molecules. The accuracy trends for these first-row diatomics are consistent with our previous benchmark on a small subset of closed-shell diatomic molecules. We then present the first MR-DSRG application on transition-metal complexes by computing the spin splittings of the [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ molecules. A focal point analysis (FPA) shows that third-order perturbative corrections are essential to achieve reasonably converged energetics. The FPA based on the linearized MR-DSRG theory with one- and two-body operators and up to a quintuple- ζ basis set predicts the spin splittings of [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ to be –35.7 and –17.1 kcal mol –1 , respectively, showing good agreement with the results of local CC theory with singles, doubles, and perturbative triples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Benchmark between antenna code TOPICA, RAPLICASOL and Petra-M for the ICRH ITER antenna

ITER will be equipped with three plasma heating systems: neutral beam (NB), electron cyclotron (EC), and ion cy-clotron resonance heating (ICRH). The latter consists of two identical ICRH antennas to deliver 20 MW to the plasma (baseline, upgradable to 40 MW). ICRH will play a crucial role in the ignition and sustainment of burning plasmas in ITER. A high fidelity and robust modeling effort to understand the interaction of the IC waves with the scrape-off-layer (SOL) plasma is a very important aspect. Among the main important research topics, we have the assessment of the antenna loading for different plasma scenarios, the role of the lower hybrid resonance in front of the antenna and how to include it in our models, and the RF sheath boundary conditions to evaluate the antenna impurity generation. In this work, we tackle the first of these by reporting on ICRF simulations employing the Petra-M code, which is an electromagnetic simulation tool for modeling RF wave propagation based on MFEM [http://mfem.org] for the ITER ICRH antenna. Moreover, a benchmark between the well tested antenna codes TOPICA, RAPLI-CASOL, which is based on COMSOL [www.comsol.com], and the Petra-M code is also presented. In conclusion, S- and Z-matrices and wave electric field are compared showing an excellent agreement among these codes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Benchmarking the exponential ansatz for the Holstein model

Polarons are quasiparticles formed as a result of lattice distortions induced by charge carriers. The single-electron Holstein model captures the fundamentals of single polaron physics. We examine the power of the exponential ansatz for the polaron ground-state wavefunction in its coupled cluster, canonical transformation, and (canonically transformed) perturbative variants across the parameter space of the Holstein model. Our benchmark serves to guide future developments of polaron wavefunctions beyond the single-electron Holstein model.

Chemistry↗
DOE OSTI2025

Benchmarking third-order cluster perturbation theory for electronically excited states

In this study, we investigate the reliability of cluster perturbation (CP) theory applied to the calculation of electronically excited states through a comprehensive benchmark. In CP theory, perturbative corrections are added to the properties of a parent excitation space, which converge toward the properties of a target excitation space. For the CPS(D-n) model, perturbative corrections through order n are added to the coupled cluster singles (CCS) excitation energies to target the coupled cluster singles and doubles (CCSD) excitation energies. Through a comparative analysis of excitation energy calculations across a diverse set of molecules and wavefunction methods, we present a comprehensive evaluation of the accuracy of the third-order CPS(D) model, CPS(D-3), in calculating excitation energies. Further, our findings demonstrate that CPS(D-3) is a reliable alternative to established methods, particularly CCSD, while systematically overestimating the excitation energies compared to high-level coupled cluster methods such as CC3. These results highlight the strengths and limitations of CPS(D-3), as well as the promising directions for its future development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Using multiple high-resolution datasets to benchmark the energy exascale earth system model (E3SM) for renewable resource assessment

The United States is accelerating its shift toward a renewable energy system. However, renewable resources, which harness energy from the Earth system, are susceptible to both present-day climate variability and future climate change. For example, variations in regional climate can alter renewable energy production patterns and site viability. The use of high-resolution climate model projections can therefore facilitate and may be critical to long-term planning of renewable energy investments. However, climate models must first be validated for renewable resource assessment. This research employs multiple high-spatiotemporal-resolution datasets to assess the capability of the Department of Energy’s (DOE) Energy Exascale Earth System Model version 2 North American Regionally Refined Model (E3SMv2-NARRM) for predicting multi-year climatological values of solar and wind energy capacity factors in the continental U.S., with a focus on regional and seasonal variability. Present-day E3SMv2-NARRM simulations are compared with reported utility-scale production data obtained from the Energy Information Administration (EIA). In addition, E3SMv2-NARRM data are evaluated against non-climate benchmark models from the National Renewable Energy Laboratory, including the Wind Integration National Dataset Toolkit and the National Solar Radiation Database (NSRDB), as well as three wind energy datasets from PLUSWIND. Our analysis indicates that solar capacity factors from E3SM closely match those from the NSRDB dataset. However, both datasets tend to overestimate values by 10% in comparison to EIA data. Furthermore, biases in wind capacity factors within E3SM are notably pronounced in the West Coast regions, where the seasonal cycle diverges from EIA data.

Energy forecasting, Capacity factor, Renewable ene↗
DOE OSTI2025

Relativistic core–valence-separated equation-of-motion coupled-cluster singles and doubles method: Efficient implementation and benchmark calculations

An efficient implementation for the relativistic exact two-component core–valence-separated equation-of-motion coupled-cluster singles and doubles (X2C-CVS-EOM-CCSD) method is reported. The explicit exclusion of pure valence excitations in the EOM-CCSD excited-state eigenvalue equations significantly improves the efficiency for calculations of core-excited states. Benchmark relativistic CVS-EOM-CC calculations with systematic inclusion of relativistic, correlation, and basis-set effects are shown to provide highly accurate results for core ionized and excited states involving heavy atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

First-principles calculation of excited states of diatomic molecules: a benchmark for the Gutzwiller conjugate gradient minimisation method

We recently proposed the Gutzwiller conjugate gradient minimisation (GCGM) method for efficient and accurate calculation of the ground state total energy of molecular and bulk systems. The GCGM method is developed under the framework of Gutzwiller wave function but goes beyond the commonly adopted Gutzwiller approximation to improve the accuracy and flexibility in treating the correlation effects. In this conference proceeding, we benchmark the GCGM method with the calculation of excited state potential energy curves of three diatomic molecules, namely H 2 , N 2 , and O 2 . Our calculations demonstrate the flexibility and reasonable accuracy of the method.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Benchmark Simulation of the Natural Convection Shutdown Heat Removal Test Facility Using SAM

Natural convection systems are a promising method to passively remove heat from reactor cavities during loss of forced flow accident scenarios. In this work at Argonne National Laboratory (ANL), a highly instrumented Natural Convection Shutdown Heat Removal Test Facility (NSTF) was used to demonstrate the effectiveness of air-cooled natural convection systems. In previous work, RELAP5-3D simulations were performed on this facility with favorable comparisons to experiment for mass flow rate, pressure drop, air temperature increase, and air velocity. Both experimental and simulation efforts with this facility present a useful opportunity to perform a benchmark study with the System Analysis Module (SAM). SAM is an advanced thermal-hydraulic system code currently in development at ANL for advanced non-light water reactor safety analysis.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Depletion Benchmark Analysis on a Lead Fast Reactor Using PyARC/OpenMC

PyARC is a user-friendly fast reactor analysis tool that automates multiphysics workflows using the “extended suite” of Argonne Reactor Computation (ARC) codes by providing a single common input for model definition, code execution, and output post-processing. A lead fast reactor (LFR) benchmark model is used to perform depletion calculations using the newly integrated OpenMC depletion capability in PyARC, building on previous analysis using the ARC codes through PyARC and Serpent. Results for core lifetime k-effective, shutdown decay heat, and end-of-life heavy-metal inventory are compared to verify the PyARC/OpenMC integration against the PyARC/ARC workflow and Serpent for depletion analysis of LFR designs. The results show satisfactory agreement among all three methods, with remaining discrepancies largely attributable to differences in nuclear data libraries and decay-chain modeling detail rather than to fundamental modeling limitations.

Kiesling, Kalin R.↗
DOE OSTI2025

A transient near to far field transformation method and verification benchmarking procedure

The numerical calculation of electromagnetic far fields in the time-domain requires a near to far field transformation (NTFF) method. While time-domain NTFF methods for popular finite-difference time-domain (FDTD) approaches are well established, there is little discourse on NTFF methods for finite-element time-domain (FETD) codes. Here, this work is concerned with the development of an NTFF method for the Empire FETD code, which utilizes curl and divergence conforming elements. This discretization presents a difficulty in obtaining the equivalent electric current for the NTFF. Straightforward finite element interpolation of the fields is shown to give poor accuracy. Alternative interpolation methods are recommended. An expanding magnetic quadrupole pulse benchmark problem, which is fully developed in the appendices, provides the basis for quantitative comparison.

FETD↗
DOE OSTI2020

Benchmark calculations of electron impact electronic excitation of the hydrogen molecule

We present benchmark integrated and differential cross-sections for electron collisions with H 2 using two different theoretical approaches, namely, the R-matrix and molecular convergent close-coupling. This is similar to comparative studies conducted on electron–atom collisions for H, He and Mg. Electron impact excitation to the ${\mathrm{b}}^{3}{{\Sigma}}_{\mathrm{u}}^{+}$, ${\mathrm{a}}^{3}{{\Sigma}}_{\mathrm{g}}^{+}$, ${\mathrm{B}}^{1}{{\Sigma}}_{\mathrm{u}}^{+}$, c3Πu, ${\mathrm{E}\mathrm{F}}^{1}{{\Sigma}}_{\mathrm{g}}^{+}$, C1Πu, ${\mathrm{e}}^{3}{{\Sigma}}_{\mathrm{u}}^{+}$, ${\mathrm{h}}^{3}{{\Sigma}}_{\mathrm{g}}^{+}$, ${\mathrm{B}}^{\prime 1}{{\Sigma}}_{\mathrm{u}}^{+}$ and d3Πu excited electronic states are considered. Calculations are presented in both the fixed nuclei and adiabatic nuclei approximations, where the latter is shown only for the ${\mathrm{b}}^{3}{{\Sigma}}_{\mathrm{u}}^{+}$ state. Good agreement is found for all transitions presented. Where available, we compare with existing experimental and recommended data.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Benchmark of few-level quantum theory vs ab initio numerical solutions for the strong-field Autler–Townes effect in photoionization of hydrogen

Abstract The temporal and spectral consequences of an intermediate resonance en route to photoionization are investigated theoretically in two ways: by solving few-level model equations and by ab initio numerical solution of the time-dependent Schrödinger equation, in both cases for hydrogen in three dimensions. The model consists of atomic states resonantly field-dressed in a three-level reduction of the hydrogen atom that consists of the 2 p –3 d (Balmer) transition and one energetically-distant continuum state. The model’s level occupation probabilities are derived from three Schrödinger amplitude equations and are benchmarked against an ab initio numerical solution for the hydrogen electron’s wavefunction under the same field. We examine contrasts between the results of the two approaches with a particular focus on Autler–Townes doublets that appear in the photoelectron spectrum.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Benchmark of gyrokinetic, kinetic MHD and gyrofluid codes for the linear calculation of fast particle driven TAE dynamics

Fast particles in fusion plasmas may drive Alfvén modes unstable leading to fluctuations of the internal electromagnetic fields and potential loss of particles. Such instabilities can have an impact on the performance and the wall-load of machines with burning plasmas such as ITER. A linear benchmark for a toroidal Alfvén eigenmode (TAE) is done with 11 participating codes with a broad variation in the physical as well as the numerical models. A reasonable agreement of around 20% has been found for the growth rates. Furthermore, the agreement of the eigenfunctions and mode frequencies is satisfying. However, they are found to depend strongly on the complexity of the used model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Geant4 Computing Performance Benchmarking and Monitoring

Performance evaluation and analysis of large scale computing applications is essential for optimal use of resources. As detector simulation is one of the most compute intensive tasks and Geant4 is the simulation toolkit most widely used in contemporary high energy physics (HEP) experiments, it is important to monitor Geant4 through its development cycle for changes in computing performance and to identify problems and opportunities for code improvements. All Geant4 development and public releases are being profiled with a set of applications that utilize different input event samples, physics parameters, and detector configurations. Results from multiple benchmarking runs are compared to previous public and development reference releases to monitor CPU and memory usage. Observed changes are evaluated and correlated with code modifications. Besides the full summary of call stack and memory footprint, a detailed call graph analysis is available to Geant4 developers for further analysis. The set of software tools used in the performance evaluation procedure, both in sequential and multi-threaded modes, include FAST, IgProf and Open|Speedshop. In conclusion, the scalability of the CPU time and memory performance in multi-threaded application is evaluated by measuring event throughput and memory gain as a function of the number of threads for selected event samples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

A wind energy benchmark for ABL modelling of a diurnal cycle with a nocturnal low-level jet: GABLS3 revisited

The third GEWEX Atmospheric Boundary Layer Studies (GABLS3) model intercomparison study, around the Cabauw met tower in the Netherlands, is revisited as a benchmark for wind energy atmospheric boundary layer (ABL) models. The case was originally developed by the boundary layer meteorology community, interested in analysing the performance of single-column and large-eddy simulation atmospheric models dealing with a diurnal cycle leading to the development of a nocturnal low-level jet. The case addresses fundamental questions related to the definition of the large-scale forcing, the interaction of the ABL with the surface and the evaluation of model results with observations. The characterization of mesoscale forcing for asynchronous microscale modelling of the ABL is discussed based on momentum budget analysis of WRF simulations. Then a single-column model is used to demonstrate the added value of incorporating different forcing mechanisms in microscale models. The simulations are evaluated in terms of wind energy quantities of interest.

17 WIND ENERGY↗
DOE OSTI2024

Benchmarking machine learning interatomic potentials via phonon anharmonicity

Abstract Machine learning approaches have recently emerged as powerful tools to probe structure-property relationships in crystals and molecules. Specifically, machine learning interatomic potentials (MLIPs) can accurately reproduce first-principles data at a cost similar to that of conventional interatomic potential approaches. While MLIPs have been extensively tested across various classes of materials and molecules, a clear characterization of the anharmonic terms encoded in the MLIPs is lacking. Here, we benchmark popular MLIPs using the anharmonic vibrational Hamiltonian of ThO 2 in the fluorite crystal structure, which was constructed from density functional theory (DFT) using our highly accurate and efficient irreducible derivative methods. The anharmonic Hamiltonian was used to generate molecular dynamics (MD) trajectories, which were used to train three classes of MLIPs: Gaussian approximation potentials, artificial neural networks (ANN), and graph neural networks (GNN). The results were assessed by directly comparing phonons and their interactions, as well as phonon linewidths, phonon lineshifts, and thermal conductivity. The models were also trained on a DFT MD dataset, demonstrating good agreement up to fifth-order for the ANN and GNN. Our analysis demonstrates that MLIPs have great potential for accurately characterizing anharmonicity in materials systems at a fraction of the cost of conventional first principles-based approaches.

interatomic potentials↗
DOE OSTI2025

Benchmarking universal machine learning interatomic potentials for rapid analysis of inelastic neutron scattering data

The accurate calculation of phonons and vibrational spectra remains a significant challenge, requiring highly precise evaluations of interatomic forces. Traditional methods based on the quantum description of the electronic structure, while widely used, are computationally expensive and demand substantial expertise. Emerging universal machine learning interatomic potentials (uMLIPs) offer a transformative alternative by employing pre-trained neural network surrogates to predict interatomic forces directly from atomic coordinates. This approach dramatically reduces computation time and minimizes the need for technical knowledge. In this paper, we produce a phonon database comprising nearly 5000 inorganic crystals to benchmark the performance of several leading uMLIPs. We further assess these models in real-world applications by using them to analyze experimental inelastic neutron scattering data collected on a variety of materials. Through detailed comparisons, we identify the strengths and limitations of these uMLIPs, providing insights into their accuracy and suitability for fast calculations of phonons and related properties, as well as the potential for real-time interpretation of neutron scattering spectra. Our findings highlight how the rapid advancement of AI in science is revolutionizing experimental research and data analysis.

inelastic neutron scattering↗