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DOE OSTI2026

Ensemble Kalman filter for data assimilation coupled with low-resolution computations techniques applied in fluid dynamics

This paper presents an innovative Reduced-order model (ROM) for merging experimental and simulation data using data assimilation (DA) to estimate the "True" state of a fluid dynamics system, leading to more accurate predictions. Our methodology introduces a novel approach by implementing the ensemble Kalman filter (EnKF) within a reduced-dimensional framework, grounded in a robust theoretical foundation and applied to fluid dynamics. To address the substantial computational demands of DA, the proposed ROM employs low-resolution (LR) techniques to drastically reduce computational costs. This innovative approach involves downsampling datasets for DA computations, followed by an advanced reconstruction technique based on low-cost singular value decomposition (lcSVD). The lcSVD method, a key innovation in this paper, has never been applied to DA before and offers a highly efficient way to enhance resolution with minimal computational resources. Our results demonstrate significant reductions in both computation time and RAM usage through these LR techniques without compromising the accuracy of the estimations. For instance, in a turbulent test case, for a data compression rate of 15.9, the LR approach can achieve a speed-up of 13.7 and a RAM compression of 90.9% while maintaining a low relative root mean square error (RRMSE) of 2.6%, compared to 0.8% in the high-resolution (HR) reference. Furthermore, we highlight the effectiveness of the EnKF in estimating and predicting the state of fluid flow systems based on limited observations and given low-fidelity numerical data. This paper highlights the potential of the proposed DA method in fluid dynamics applications, particularly for improving computational efficiency in CFD and related fields. Its ability to balance accuracy with low computational and memory costs makes it especially suitable for large-scale and real-time applications, such as environmental monitoring or engineering design. This method will be incorporated into ModelFLOWs-app.

Data Assimilation↗

DOE OSTI2025

Thermal Weight Determination and Interstate Coupling in State-Averaged ADAPT-VQE

Characterizing electronic thermal states at low temperatures is an important but challenging task in quantum chemistry and condensed matter physics, making it a prime candidate for a useful application in quantum computing. One of the most successful methods for state preparation on quantum computers is the Adaptive, Problem-Tailored (ADAPT) Variational Quantum Eigensolver (VQE), which has recently been generalized to treat excited states within a state-averaged framework as well as Gibbs states. In this work, we introduce Helmholtz-Optimized Thermal (HOT) ADAPT-VQE, an ancilla-free strategy for preparing Gibbs states that directly minimizes the Helmholtz free energy by targeting the dominant eigenstates of the thermal ensemble. We demonstrate the usefulness of HOT-ADAPT-VQE by predicting the free energy of two model systems with strongly correlated ground states: (1) the Fe 2+ cation in a magnetic field and (2) a [Cu 2 O 7 ] 10– fragment of the Mott insulator La 2 CuO 4 . Our results demonstrate that HOT-ADAPT-VQE significantly improves upon Gibbs-state estimates from multistate variants of ADAPT-VQE, often with substantially shallower quantum circuits, making it a promising candidate for thermal-state calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

The tropical water and energy cycles in a cumulus ensemble model. Part 1: Equilibrium climate

A cumulus ensemble model is used to study the tropical water and energy cycles and their role in the climate system. The model includes cloud dynamics, radiative processes, and microphysics that incorporate all important production and conversion processes among water vapor and five species of hydrometeors. Radiative transfer in clouds is parameterized based on cloud contents and size distributions of each bulk hydrometeor. Several model integrations have been carried out under a variety of imposed boundary and large-scale conditions. In Part 1 of this paper, the primary focus is on the water and heat budgets of the control experiment, which is designed to simulate the convective - radiative equilibrium response of the model to an imposed vertical velocity and a fixed sea surface temperature at 28 C. The simulated atmosphere is conditionally unstable below the freezing level and close to neutral above the freezing level. The equilibrium water budget shows that the total moisture source, M(sub s), which is contributed by surface evaporation (0.24 M(sub s)) and the large-scale advection (0.76 M(sub s)), all converts to mean surface precipitation bar-P(sub s). Most of M(sub s) is transported verticaly in convective regions where much of the condensate is generated and falls to surface (0.68 bar-P(sub s)). The remaining condensate detrains at a rate of 0.48 bar-P(sub s) and constitutes 65% of the source for stratiform clouds above the melting level. The upper-level stratiform cloud dissipates into clear environment at a rate of 0.14 bar-P(sub s), which is a significant moisture source comparable to the detrained water vapor (0.15 bar-P(sub s)) to the upper troposphere from convective clouds. In the lower troposphere, stratiform clouds evaporate at a rate of 0.41 bar-P(sub s), which is a more dominant moisture source than surface evaporation (0.22 bar-P(sub s)). The precipitation falling to the surface in the stratiform region is about 0.32 bar-P(sub s). The associated latent heating in the water cycle is the dominant source in the heat budget that generates a net upward motion in convective regions, upper stratiform regions (above the freezing level), and a downward motion in the lower stratiform regions. The budgets reveal a cycle of water and energy resulted from radiation-dynamic-convection interactions that maintain equilibrium of the atmosphere.

Sui, C. H.↗

NASA NTRS2019

Impacts of the Mount Pinatubo eruption on ENSO in the GEOS seasonal-to-subseasonal forecasting system

The eruption of Mount Pinatubo in June 1991 introduced a perturbation of the Earth's global energy budget by increasing the stratospheric aerosol loading by an order of magnitude, with effects on the global climate. In this presentation we analyze the effects of the Mt. Pinatubo eruption on the seasonal forecast performed with Goddard Earth Observing System Seasonal-to Subseasonal (GEOS-S2S) system, an Earth System Model that includes an interactive ocean and a bulk aerosol model coupled to radiation. We performed 10-member ensembles for the year after the eruption (June 1991-May 1992) at ~0.5 horizontal resolution, with and without the inclusion of the Mt. Pinatubo eruption. In GEOS-S2S, the eruption leads to ta strengthening of El Nino peaking in January 1992. The strengthening is mainly due to the weakening of the trade winds, which is caused by a attening of the temperature gradient across the Pacic due to a differential response to the volcanic forcing between the central and eastern Pacic (ocean-dynamical thermostat). This response largely depends on the assumed size for the volcanic aerosols. Indeed, we performed simulations assuming a volcanic aerosol effective radius of 0.35 m (similar to tropospheric aerosol, and the default in GEOS) and 0.6 m (closer to observations of volcanic aerosol from Pinatubo-sized eruptions). We nd that in the latter case the tropical radiative forcing is lower, since smaller aerosols scatter shortwave radiation more eciently than larger ones. Accordingly, the impact on ENSO is not statistically signicant when a larger and more realistic particle radius is assumed.

Aquila, Valentina↗

NASA NTRS2012

A Localized Ensemble Kalman Smoother

Numerous geophysical inverse problems prove difficult because the available measurements are indirectly related to the underlying unknown dynamic state and the physics governing the system may involve imperfect models or unobserved parameters. Data assimilation addresses these difficulties by combining the measurements and physical knowledge. The main challenge in such problems usually involves their high dimensionality and the standard statistical methods prove computationally intractable. This paper develops and addresses the theoretical convergence of a new high-dimensional Monte-Carlo approach called the localized ensemble Kalman smoother.

recursive estimation↗

NASA NTRS2013

The Impact of Model and Rainfall Forcing Errors on Characterizing Soil Moisture Uncertainty in Land Surface Modeling

The contribution of rainfall forcing errors relative to model (structural and parameter) uncertainty in the prediction of soil moisture is investigated by integrating the NASA Catchment Land Surface Model (CLSM), forced with hydro-meteorological data, in the Oklahoma region. Rainfall-forcing uncertainty is introduced using a stochastic error model that generates ensemble rainfall fields from satellite rainfall products. The ensemble satellite rain fields are propagated through CLSM to produce soil moisture ensembles. Errors in CLSM are modeled with two different approaches: either by perturbing model parameters (representing model parameter uncertainty) or by adding randomly generated noise (representing model structure and parameter uncertainty) to the model prognostic variables. Our findings highlight that the method currently used in the NASA GEOS-5 Land Data Assimilation System to perturb CLSM variables poorly describes the uncertainty in the predicted soil moisture, even when combined with rainfall model perturbations. On the other hand, by adding model parameter perturbations to rainfall forcing perturbations, a better characterization of uncertainty in soil moisture simulations is observed. Specifically, an analysis of the rank histograms shows that the most consistent ensemble of soil moisture is obtained by combining rainfall and model parameter perturbations. When rainfall forcing and model prognostic perturbations are added, the rank histogram shows a U-shape at the domain average scale, which corresponds to a lack of variability in the forecast ensemble. The more accurate estimation of the soil moisture prediction uncertainty obtained by combining rainfall and parameter perturbations is encouraging for the application of this approach in ensemble data assimilation systems.

Maggioni, V.↗

NASA NTRS2021

Climate model projections from the Scenario Model Intercomparison Project (ScenarioMIP) of CMIP6

The Scenario Model Intercomparison Project (ScenarioMIP) defines and coordinates the main set of future climate projections, based on concentration-driven simulations, within the Coupled Model Intercomparison Project phase 6 (CMIP6). This paper presents a range of its outcomes by synthesizing results from the participating global coupled Earth system models. We limit our scope to the analysis of strictly geophysical outcomes: mainly global averages and spatial patterns of change for surface air temperature and precipitation. We also compare CMIP6 projections to CMIP5 results, especially for those scenarios that were designed to provide continuity across the CMIP phases, at the same time highlighting important differences in forcing composition, as well as in results. The range of future temperature and precipitation changes by the end of the century (2081–2100) encompassing the Tier 1 experiments based on the Shared Socioeconomic Pathway (SSP) scenarios (SSP1-2.6, SSP2-4.5, SSP3-7.0 and SSP5-8.5) and SSP1-1.9 spans a larger range of outcomes compared to CMIP5, due to higher warming (by close to 1.5 °C) reached at the upper end of the 5 %–95 % envelope of the highest scenario (SSP5-8.5). This is due to both the wider range of radiative forcing that the new scenarios cover and the higher climate sensitivities in some of the new models compared to their CMIP5 predecessors. Spatial patterns of change for temperature and precipitation averaged over models and scenarios have familiar features, and an analysis of their variations confirms model structural differences to be the dominant source of uncertainty. Models also differ with respect to the size and evolution of internal variability as measured by individual models' initial condition ensemble spreads, according to a set of initial condition ensemble simulations available under SSP3-7.0. These experiments suggest a tendency for internal variability to decrease along the course of the century in this scenario, a result that will benefit from further analysis over a larger set of models. Benefits of mitigation, all else being equal in terms of societal drivers, appear clearly when comparing scenarios developed under the same SSP but to which different degrees of mitigation have been applied. It is also found that a mild overshoot in temperature of a few decades around mid-century, as represented in SSP5-3.4OS, does not affect the end outcome of temperature and precipitation changes by 2100, which return to the same levels as those reached by the gradually increasing SSP4-3.4 (not erasing the possibility, however, that other aspects of the system may not be as easily reversible). Central estimates of the time at which the ensemble means of the different scenarios reach a given warming level might be biased by the inclusion of models that have shown faster warming in the historical period than the observed. Those estimates show all scenarios reaching 1.5 °C of warming compared to the 1850–1900 baseline in the second half of the current decade, with the time span between slow and fast warming covering between 20 and 27 years from present. The warming level of 2 °C of warming is reached as early as 2039 by the ensemble mean under SSP5-8.5 but as late as the mid-2060s under SSP1-2.6. The highest warming level considered (5 °C) is reached by the ensemble mean only under SSP5-8.5 and not until the mid-2090s.d-2090s.

Scenario Model Intercomparison Project (ScenarioMI↗

DOE OSTI2024

Large Ensemble Exploration of Global Energy Transitions Under National Emissions Pledges

Global climate goals require a transition to a deeply decarbonized energy system. Meeting the objectives of the Paris Agreement through countries' nationally determined contributions and long-term strategies represents a complex problem with consequences across multiple systems shrouded by deep uncertainty. Robust, large-ensemble methods and analyses mapping a wide range of possible future states of the world are needed to help policymakers design effective strategies to meet emissions reduction goals. This study contributes a scenario discovery analysis applied to a large ensemble of 5,760 model realizations generated using the Global Change Analysis Model. Eleven energy-related uncertainties are systematically varied, representing national mitigation pledges, institutional factors, and techno-economic parameters, among others. The resulting ensemble maps how uncertainties impact common energy system metrics used to characterize national and global pathways toward deep decarbonization. Results show globally consistent but regionally variable energy transitions as measured by multiple metrics, including electricity costs and stranded assets. Larger economies and developing regions experience more severe economic outcomes across a broad sampling of uncertainty. The scale of CO 2 removal globally determines how much the energy system can continue to emit, but the relative role of different CO 2 removal options in meeting decarbonization goals varies across regions. Previous studies characterizing uncertainty have typically focused on a few scenarios, and other large-ensemble work has not (to our knowledge) combined this framework with national emissions pledges or institutional factors. Our results underscore the value of large-ensemble scenario discovery for decision support as countries begin to design strategies to meet their goals.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Analytical gradient-based optimization of CALPHAD model parameters

The calibration of CALPHAD (CALculation of PHAse Diagrams) models involves the solution of a very challenging high-dimensional multiobjective optimization problem. Traditional approaches to parameter fitting predominantly rely on gradient-free methods, which while robust, are computationally inefficient and often scale poorly with model complexity. In this work, we introduce and demonstrate a generalizable framework for analytic gradient-based optimization of the parameters of the CALPHAD model enabled by the recently formalized Jansson derivative technique. This method allows for efficient evaluation of gradients of thermodynamic properties at equilibrium with respect to model parameters, even in the presence of arbitrarily complex internal degrees of freedom. Leveraging these semi-analytic gradients, we employ the conjugate gradient (CG) method to optimize thermodynamic model parameters for four binary alloy systems: Cu-Mg, Fe-Ni, Cr-Ni, and Cr-Fe. Across all systems, CG achieves comparable or superior optimality relative to Bayesian ensemble Markov Chain Monte Carlo (MCMC) with improvements in computational efficiency ranging from one to three orders of magnitude. Furthermore, our results establish a new paradigm for CALPHAD assessments in which high fidelity data-rich model calibration becomes tractable using deterministic gradient-informed algorithms.

CALPHAD↗

DOE OSTI2024

Pushing the frontiers in climate modelling and analysis with machine learning

Climate modelling and analysis are facing new demands to enhance projections and climate information. Here, in this study, we argue that now is the time to push the frontiers of machine learning beyond state-of-the-art approaches, not only by developing machine-learning-based Earth system models with greater fidelity, but also by providing new capabilities through emulators for extreme event projections with large ensembles, enhanced detection and attribution methods for extreme events, and advanced climate model analysis and benchmarking. Utilizing this potential requires key machine learning challenges to be addressed, in particular generalization, uncertainty quantification, explainable artificial intelligence and causality. This interdisciplinary effort requires bringing together machine learning and climate scientists, while also leveraging the private sector, to accelerate progress towards actionable climate science.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

An extensible perturbed parameter ensemble for the Community Atmosphere Model version 6

This paper documents the methodology and preliminary results from a perturbed parameter ensemble (PPE) technique, where multiple parameters are varied simultaneously and the parameter values are determined with Latin hypercube sampling. This is done with the Community Atmosphere Model version 6 (CAM6), the atmospheric component of the Community Earth System Model version 2 (CESM2). We apply the PPE method to CESM2–CAM6 to understand climate sensitivity to atmospheric physics parameters. The initial simulations vary 45 parameters in the microphysics, convection, turbulence and aerosol schemes with 263 ensemble members. These atmospheric parameters are typically the most uncertain in many climate models. Control simulations and targeted simulations to understand climate forcing due to aerosols and fast climate feedbacks are analyzed. The use of various emulators is explored in the multi-dimensional space mapping input parameters to output metrics. Parameter impacts on various model outputs, such as radiation, cloud and aerosol properties, are evaluated. Machine learning is also used to probe optimal parameter values against observations. Our findings show that PPE is a valuable tool for climate uncertainty analysis. Furthermore, by varying many parameters simultaneously, we find that many different combinations of parameter values can produce results consistent with observations, and thus careful analysis of tuning is important. The CESM2–CAM6 PPE is publicly available and extensible to other configurations to address questions of other model processes in the atmosphere and other model components (e.g., coupling to the land surface).

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2021

The Climate Response to Emissions Reductions due to COVID-19: Initial Results from CovidMIP

Many nations responded to the COVID-19 pandemic by restricting travel and other activities during 2020, resulting in temporarily reduced emissions of CO2, other greenhouse gases and ozone and aerosol precursors. We present the initial results from a coordinated Intercomparison, CovidMIP, of Earth system model simulations which assess the impact on climate of these emissions reductions. Twelve models performed multiple initial-condition ensembles to produce over 300 simulations spanning both initial condition and model structural uncertainty. We find model consensus on reduced aerosol amounts (particularly over southern and eastern Asia) and associated increases in surface shortwave radiation levels. However, any impact on near-surface temperature or rainfall during 2020-2024 is extremely small and is not detectable in this initial analysis. Regional analyses on a finer scale, and closer attention to extremes (especially linked to changes in atmospheric composition and air quality) are required to test the impact of COVID- 19-related emission reductions on near-term climate.

Chris D. Jones↗

NASA NTRSDate not supplied

A Framework for Evaluating Climate Model Performance Metrics

The CMIP5 archive contains future climate projections from over 50 models provided by dozens of modeling centers from around the world. Individual model projections, however, are subject to biases created by structural model uncertainties. As a result, ensemble averaging of multiple models is often used to add value to model projections: consensus projections have been shown to consistently outperform individual models. Previous reports for the IPCC establish climate change projections based on an equal-weighted average of all model projections. However, certain models reproduce climate processes better than other models. Should models be weighted based on performance? Unequal ensemble averages have previously been constructed using a variety of mean state metrics. What metrics are most relevant for constraining future climate projections? This project develops a framework for systematically testing metrics in models to identify optimal metrics for unequal weighting multi-model ensembles. A unique aspect of this project is the construction and testing of climate process-based model evaluation metrics. A climate process-based metric is defined as a metric based on the relationship between two physically related climate variables?e.g., outgoing longwave radiation and surface temperature. Metrics are constructed using high-quality Earth radiation budget data from NASA's Clouds and Earth's Radiant Energy System (CERES) instrument and surface temperature data sets. It is found that regional values of tested quantities can vary significantly when comparing weighted and unweighted model ensembles. For example, one tested metric weights the ensemble by how well models reproduce the time-series probability distribution of the cloud forcing component of reflected shortwave radiation. The weighted ensemble for this metric indicates lower simulated precipitation (up to .7 mm/day) in tropical regions than the unweighted ensemble: since CMIP5 models have been shown to overproduce precipitation, this result could indicate that the metric is effective in identifying models which simulate more realistic precipitation. Ultimately, the goal of the framework is to identify performance metrics for advising better methods for ensemble averaging models and create better climate predictions.

Noel C Baker↗

NASA NTRS2014

Development of a Multimodel Ensemble Prediction System to Specify Ionospheric Weather

Reviews the development of a multimode space weather system. The system assimilates a range of ionospheric, electrodynamic and thermospheric data models.

Space weather↗

DOE OSTI2024

Scalable learning of potentials to predict time-dependent Hartree–Fock dynamics

We propose a framework to learn the time-dependent Hartree–Fock (TDHF) inter-electronic potential of a molecule from its electron density dynamics. Although the entire TDHF Hamiltonian, including the inter-electronic potential, can be computed from first principles, we use this problem as a testbed to develop strategies that can be applied to learn a priori unknown terms that arise in other methods/approaches to quantum dynamics, e.g., emerging problems such as learning exchange–correlation potentials for time-dependent density functional theory. We develop, train, and test three models of the TDHF inter-electronic potential, each parameterized by a four-index tensor of size up to 60 × 60 × 60 × 60. Two of the models preserve Hermitian symmetry, while one model preserves an eight-fold permutation symmetry that implies Hermitian symmetry. Across seven different molecular systems, we find that accounting for the deeper eight-fold symmetry leads to the best-performing model across three metrics: training efficiency, test set predictive power, and direct comparison of true and learned inter-electronic potentials. All three models, when trained on ensembles of field-free trajectories, generate accurate electron dynamics predictions even in a field-on regime that lies outside the training set. To enable our models to scale to large molecular systems, we derive expressions for Jacobian-vector products that enable iterative, matrix-free training.

97 MATHEMATICS AND COMPUTING↗

NASA NTRSDate not supplied

Towards a flexible framework for community-wide ensemble forecasting tailored for major space environment impacts

To build continuously improving space weather predictive capabilities based on science and enable assessments and rapid implementations of advances in research into source-to-impact modelling systems we need: to assemble parts of the puzzle by solving problems focused on specific physical domains; to identify essential space environment quantities (ESEQs) passed between domains and linked to impacts; evaluate modeling capabilities for each ESEQ; connect all validated solutions from space weather origins on the sun to impacts on humans and critical infrastructure; to design displays for ensemble predictions tailored for major space weather user groups; to build a collaborative environment for efficient sharing of information and capabilities (models/data/expertise) and collaborative development. The presentation will overview existing community-wide space weather forecasting frameworks and research-to-operations pipelines and discuss opportunities to build a collaborative plug-and-play platform for interconnecting predictive capabilities developed under different space weather programs.

space weather↗

NASA NTRSDate not supplied

Towards A Flexible Framework for Community-Wide Ensemble Forecasting Tailored for Major Space Environment Impacts

space weather↗

NASA NTRS2001

Tropical Oceanic Precipitation Processes Over Warm Pool: 2D and 3D Cloud Resolving Model Simulations

Rainfall is a key link in the hydrologic cycle as well as the primary heat source for the atmosphere. The vertical distribution of convective latent-heat release modulates the large-scale circulations of the topics. Furthermore, changes in the moisture distribution at middle and upper levels of the troposphere can affect cloud distributions and cloud liquid water and ice contents. How the incoming solar and outgoing longwave radiation respond to these changes in clouds is a major factor in assessing climate change. Present large-scale weather and climate model simulate processes only crudely, reducing confidence in their predictions on both global and regional scales. One of the most promising methods to test physical parameterizations used in General Circulation Models (GCMs) and climate models is to use field observations together with Cloud Resolving Models (CRMs). The CRMs use more sophisticated and physically realistic parameterizations of cloud microphysical processes, and allow for their complex interactions with solar and infrared radiative transfer processes. The CRMs can reasonably well resolve the evolution, structure, and life cycles of individual clouds and clouds systems. The major objective of this paper is to investigate the latent heating, moisture and momentum budgets associated with several convective systems developed during the TOGA COARE IFA - westerly wind burst event (late December, 1992). The tool for this study is the Goddard Cumulus Ensemble (GCE) model which includes a 3-class ice-phase microphysics scheme.

Tao, W.-K.↗