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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.

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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Machine Learning Approach for Spatiotemporal Multivariate Optimization of Environmental Monitoring Sensor Locations

Abstract Long-term environmental monitoring is critical for managing the soil and groundwater at contaminated sites. Recent improvements in state-of-the-art sensor technology, communication networks, and artificial intelligence have created opportunities to modernize this monitoring activity for automated, fast, robust, and predictive monitoring. In such modernization, it is required that sensor locations be optimized to capture the spatiotemporal dynamics of all monitoring variables as well as to make it cost-effective. The legacy monitoring datasets of the target area are important to perform this optimization. In this study, we have developed a machine-learning approach to optimize sensor locations for soil and groundwater monitoring based on ensemble supervised learning and majority voting. For spatial optimization, Gaussian process regression (GPR) is used for spatial interpolation, while the majority voting is applied to accommodate the multivariate temporal dimension. Results show that the algorithms significantly outperform the random selection of the sensor locations for predictive spatiotemporal interpolation. While the method has been applied to a four-dimensional dataset (with two-dimensional space, time, and multiple contaminants), we anticipate that it can be generalizable to higher-dimensional datasets for environmental monitoring sensor location optimization.

Siddiquee, Masudur R.↗
DOE OSTI2023

Results of the Photometric LSST Astronomical Time-series Classification Challenge (PLAsTiCC)

Abstract Next-generation surveys like the Legacy Survey of Space and Time (LSST) on the Vera C. Rubin Observatory (Rubin) will generate orders of magnitude more discoveries of transients and variable stars than previous surveys. To prepare for this data deluge, we developed the Photometric LSST Astronomical Time-series Classification Challenge (PLAsTiCC), a competition that aimed to catalyze the development of robust classifiers under LSST-like conditions of a nonrepresentative training set for a large photometric test set of imbalanced classes. Over 1000 teams participated in PLAsTiCC, which was hosted in the Kaggle data science competition platform between 2018 September 28 and 2018 December 17, ultimately identifying three winners in 2019 February. Participants produced classifiers employing a diverse set of machine-learning techniques including hybrid combinations and ensemble averages of a range of approaches, among them boosted decision trees, neural networks, and multilayer perceptrons. The strong performance of the top three classifiers on Type Ia supernovae and kilonovae represent a major improvement over the current state of the art within astronomy. This paper summarizes the most promising methods and evaluates their results in detail, highlighting future directions both for classifier development and simulation needs for a next-generation PLAsTiCC data set.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Modeling aerosol transmission spectra from n(λ) and k(λ) infrared optical constants measurements of organic liquids and solids

The effects of light scattering and refraction play significantly different roles for aerosols than for bulk materials, making it challenging to identify aerosolized chemicals using traditional spectral methods or spectral reference libraries. Due to a potentially infinite number of particle morphologies, sizes, and compositions, constructing a database of laboratory-measured aerosol spectra is not a practical solution. Here, as an alternative approach, the measured n / k optical vectors of two example organic materials (diethyl phthalate and D-mannitol) are used in combination with particle absorption / scattering theory (Mie theory and FDTD) and the Beer-Lambert law to generate a series of synthetic infrared transmission / scattered light spectra. The synthetic spectra show significant differences versus simple slab transmission spectra, even for small changes in particle size (e.g., 5 vs. 10 µm) for both single particles and ensembles, potentially serving as useful reference data for aerosol sensing. For spherical single particles with diameters of 1 to 10 µm, FDTD simulations predict changes in the magnitudes of spectral shifts and the shapes of the peaks vs. particle size with only small deviations from Mie theory predictions, yet reliably capture the direction of the shifts. Typical spectral peak shifts in the longwave infrared correspond to Δλ ∼0.20 µm (∼34 cm -1 ) when compared to corresponding slab transmission spectra. Additionally, synthetic spectra generated from the n / k values derived using two different methods (KBr pellet transmission and single-angle reflectance) are compared using the Mie theory model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

TDCOSMO VIII. A key test of systematics in the hierarchical method of time-delay cosmography

The largest source of systematic errors in the time-delay cosmography method likely arises from the lens model mass distribution, where an inaccurate choice of model could in principle bias the value of $H$ 0 . A Bayesian hierarchical framework has been proposed which combines lens systems with kinematic data, constraining the mass profile shape at a population level. The framework has been previously validated using a small sample of lensing galaxies drawn from hydro-simulations. The goal of this work is to expand the validation to a more general set of lenses consistent with observed systems, as well as confirm the capacity of the method to combine two lens populations: one which has time delay information and one which lacks time delays and has systematically different image radii. For this purpose, we generated samples of analytic lens mass distributions made of baryons+dark matter and fit the subsequent mock images with standard power-law models. Corresponding kinematics data were also emulated. The hierarchical framework applied to an ensemble of time-delay lenses allowed us to correct the $H$ 0 bias associated with model choice to find $H$ 0 within 1.5σ of the fiducial value. We then combined this set with a sample of corresponding lens systems which have no time delays and have a source at lower $z$, resulting in a systematically smaller image radius relative to their effective radius. The hierarchical framework has successfully accounted for this effect, recovering a value of $H$ 0 which is both more precise (σ ~ 2%) and more accurate (0.7% median offset) than the time-delay set alone. This result confirms that non-time-delay lenses can nonetheless contribute valuable constraining power to the determination of $H$ 0 via their kinematic constraints, assuming they come from the same global population as the time-delay set.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Using High-Resolution NSRDB Data to Evaluate Cloud Mask Forecast from WRF-Solar EPS

Validating spatiotemporal distributions of cloud forecasts using numerical weather prediction (NWP) models is difficult as this requires high-quality cloud-property at significantly high spatial and temporal resolution over extended periods of time. Observations of cloud properties, such as cloud mask, cloud optical thickness, and cloud type, are vital for assessing the capability of NWP models to forecast various types of clouds. Using the National Solar Radiation Database (NSRDB), this research evaluates ensemble cloud-mask predictions from the WRF-Solar ensemble prediction system (WRF-Solar EPS). From the WRF-Solar EPS, day-ahead solar forecasts for the contiguous United States (CONUS) for 2018 are simulated. Given the NSRDB data is accessible at a resolution of 2 km, we can calculate the cloud fraction across the 9-km grid of WRF-Solar EPS. This allows us to spatially assess the cloud-mask forecasts using two methods against the high-resolution NSRDB: (a) considering all 2-km NSRDB clouds in the forecast domain (EMAll), and (b) using a minimum cloud fraction threshold of 50% to designate a pixel as cloudy (EMP50). The low-resolution cloud masks from WRF-Solar EPS are evaluated directly against the cloud-resolving scale gridded observations from NSRDB using EMAll. With EMP50, we presume that scenes with less than 50% cloud cover from the 2-km NSRDB are clear. Thus, this assessment approach allows for a fair comparison with WRF-Solar EPS resolved to a 9-km grid. A method of point-by-point verification is used to evaluate dichotomous (yes/no) cloud mask predictions against the NSRDB. For each pixel of model extent, cloud frequency and traditional metrics (e.g., probability of detection, false alarm rate, and hit rate, etc.) are computed and compared with satellite-derived data sets. Mismatched cloud frequency (MCF) is computed to measure the present capability of WRF-Solar EPS in representing various types of clouds, which are categorized using three levels of cloud top height (CTH) and cloud optical depth (COD) across entire CONUS. Preliminary results show that the WRF-Solar EPS provides MCF values ranging from 9% to 46%, 16% to 33%, and 8% to 27% for low-level, middle-level, and high-level clouds, respectively, for three CTHs. The model produces MCFs ranging from 27% to 46%, 13% to 34%, and 8% to 19% for thin, medium-thickness, and thick clouds, respectively, for three CODs. The presentation will include a detailed description of the current outcomes as well as potential future extensions. The evaluation approach established in this study is readily extensible to the evaluation of cloud predictions from different ensemble NWP models. In addition, the findings of the suggested evaluation technique aid in identifying model weaknesses and will ultimately lead to advances in WRF-Solar EPS's skill in predicting clouds and solar irradiance.

cloud mask forecast↗
DOE OSTI2020

Nanoparticle Tracking to Probe Transport in Porous Media

From the granular and fractured subsurface environment to highly engineered polymer membranes used in pharmaceutical purification, porous materials are ubiquitous in nature and industrial applications. In particular, porous media are used extensively in processes including water treatment, pharmaceutical sterilization, food/beverage processing and heterogeneous catalysis, where hindered mass transport is either essential to the process or a necessary, but undesirable limitation. Unfortunately, there are currently no universal models capable of predicting mass transport based on a description of the porous material because real porous materials are complex, and because many coupled dynamic mechanisms (e.g. adsorption, steric effects, hydrodynamic effects, electrostatic interactions, etc.) give rise to the observed macroscopic transport phenomena. While classical techniques, like nuclear magnetic resonance and dynamic light scattering, provide useful information about mass transport in porous media at the ensemble level, they provide limited insight into the microscopic mechanisms that give rise to complex phenomena such as anomalous diffusion, hindered pore-space accessibility, and unexpected retention under flow, among many others. To address this issue, we have developed refractive index matching imaging systems, combined with single-particle tracking methods, allowing the direct visualization of single particle motion within a variety of porous materials. Here, we summarize our recent efforts to advance the understanding of nanoparticle transport in porous media using single-particle tracking methods in both fundamental and applied scenarios. First, we describe the basic principles for two-dimensional and three-dimensional single-particle tracking in porous materials. Then, we describe concrete examples of nanoparticle transport in porous materials from two perspectives: (1) understanding fundamental elementary particle transport processes in porous media, including pore accessibility and cavity escape, which limit transport in porous media; (2) facilitating applications in industrial processes, e.g. by understanding the mechanisms of particle fouling and remobilization in filtration membranes. Finally, we provide an outlook of opportunities associated with investigating other types of mass transport in confined environments using single-particle tracking methods, including electrophoretic and self-propelled motion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

TULIP: An RNA-seq-based Primary Tumor Type Prediction Tool Using Convolutional Neural Networks

Background: With cancer as one of the leading causes of death worldwide, accurate primary tumor type prediction is critical in identifying genetic factors that can inhibit or slow tumor progression. There have been efforts to categorize primary tumor types with gene expression data using machine learning, and more recently with deep learning, in the last several years. Methods In this paper, we developed four 1-dimensional (1D) Convolutional Neural Network (CNN) models to classify RNA-seq count data as one of 17 highly represented primary tumor types or 32 primary tumor types regardless of imbalanced representation. Additionally, we adapted the models to take as input either all Ensembl genes (60,483) or protein coding genes only (19,758). Unlike previous work, we avoided selection bias by not filtering genes based on expression values. RNA-seq count data expressed as FPKM-UQ of 9,025 and 10,940 samples from The Cancer Genome Atlas (TCGA) were downloaded from the Genomic Data Commons (GDC) corresponding to 17 and 32 primary tumor types respectively for training and validating the models. Results: All 4 1D-CNN models had an overall accuracy of 94.7% to 97.6% on the test dataset. Further evaluation indicates that the models with protein coding genes only as features performed with better accuracy compared to the models with all Ensembl genes for both 17 and 32 primary tumor types. For all models, the accuracy by primary tumor type was above 80% for most primary tumor types. Conclusions: We packaged all 4 models as a Python-based deep learning classification tool called TULIP (TUmor CLassIfication Predictor) for performing quality control on primary tumor samples and characterizing cancer samples of unknown tumor type. Further optimization of the models is needed to improve the accuracy of certain primary tumor types.

Jones, Sara↗
DOE OSTI2023

Nanophotonic quantum sensing with engineered spin-optic coupling

Nitrogen vacancy centers in diamond provide a spin-based qubit system with long coherence time even at room temperature, making them suitable ambient-condition quantum sensors for quantities including electromagnetic fields, temperature, and rotation. The optically addressable level structures of NV spins allow transduction of spin information onto light-field intensity. The sub-optimal readout fidelity of conventional fluorescence measurement remains a significant drawback for room-temperature ensemble sensing. Here, we discuss nanophotonic interfaces that provide opportunities to achieve near-unity readout fidelity based on IR absorption via resonantly enhanced spin-optic coupling. Spin-coupled resonant nanophotonic devices are projected to particularly benefit applications that utilize micro- to nanoscale sensing volume and to outperform present methods in their volume-normalized sensitivity.

42 ENGINEERING↗
DOE OSTI2024

Prognostic analysis of high-flow nasal cannula therapy and non-invasive ventilation in mild to moderate hypoxemia patients and construction of a machine learning model for 48-h intubation prediction—a retrospective analysis of the MIMIC database

Background This study aims to investigate the clinical outcome between high-flow nasal cannula (HFNC) and non-invasive ventilation (NIV) therapy in mild to moderate hypoxemic patients on the first ICU day and to develop a predictive model of 48-h intubation. Methods The study included adult patients from the MIMIC III and IV databases who first initiated HFNC or NIV therapy due to mild to moderate hypoxemia (100 < PaO2/FiO2 ≤ 300). The 48-h and 30-day intubation rates were compared using cross-sectional and survival analysis. Nine machine learning and six ensemble algorithms were deployed to construct the 48-h intubation predictive models, of which the optimal model was determined by its prediction accuracy. The top 10 risk and protective factors were identified using the Shapley interpretation algorithm. Result A total of 123,042 patients were screened, of which, 673 were from the MIMIC IV database for ventilation therapy comparison (HFNC n = 363, NIV n = 310) and 48-h intubation predictive model construction (training dataset n = 471, internal validation set n = 202) and 408 were from the MIMIC III database for external validation. The NIV group had a lower intubation rate (23.1% vs. 16.1%, p = 0.001), ICU 28-day mortality (18.5% vs. 11.6%, p = 0.014), and in-hospital mortality (19.6% vs. 11.9%, p = 0.007) compared to the HFNC group. Survival analysis showed that the total and 48-h intubation rates were not significantly different. The ensemble AdaBoost decision tree model (internal and external validation set AUROC 0.878, 0.726) had the best predictive accuracy performance. The model Shapley algorithm showed Sequential Organ Failure Assessment (SOFA), acute physiology scores (APSIII), the minimum and maximum lactate value as risk factors for early failure and age, the maximum PaCO 2 and PH value, Glasgow Coma Scale (GCS), the minimum PaO 2 /FiO 2 ratio, and PaO 2 value as protective factors. Conclusion NIV was associated with lower intubation rate and ICU 28-day and in-hospital mortality. Further survival analysis reinforced that the effect of NIV on the intubation rate might partly be attributed to the other impact factors. The ensemble AdaBoost decision tree model may assist clinicians in making clinical decisions, and early organ function support to improve patients’ SOFA, APSIII, GCS, PaCO 2 , PaO 2 , PH, PaO 2 /FiO 2 ratio, and lactate values can reduce the early failure rate and improve patient prognosis.

Fu, Wei↗
DOE OSTI2021

Evaluating Probability of Containment Effectiveness at a GCS Sites using integrated assessment modeling approach with Bayesian decision Networks

Improved scientific and engineering understanding of the behavior of geologic CO2 storage together with established regulatory framework and incentive structures raise the prospects for accelerated, large-scale deployment of this greenhouse gas emissions reduction approach. Incentive structures call for the establishment of appropriate verification and accounting approaches to support claims of the integrity of a geologic storage complex and to justify taking credit for long-term storage. In this study, we present a framework for assessing the probability of containment effectiveness over the lifetime of a geologic carbon storage site (e.g., after 70 years of injection and post-injection site performance) using forward stochastic model realizations based on site characterization data and using a monitoring-informed Bayesian network based on hypothetical detectability from surface seismic surveys over the site injection and post-injection phases. The National Risk Assessment Partnership’s open-source Integrated Assessment Model (NRAP-Open-IAM) was utilized to develop an ensemble of 10,000 a priori stochastic forecasts of CO2 containment. Those simulations were used to train the Bayesian network model to estimate the prior probabilities of the CO2 leakage mass into overlying, monitorable aquifers considering the uncertainties in the reservoir properties, permeability of potentially leaky wells and the overlying aquifers. The conditional probabilities in the Bayesian network were either learned from the NRAP-Open-IAM simulations or derived from the predefined detection thresholds for the monitoring method. Observations obtained from monitoring, over time during the site operation phases were then used to generate updated posterior probabilities of containment (and any loss from containment) in the Bayesian network by propagating the prior probabilities through the conditional probabilities. We demonstrate how to construct and use the Bayesian network for verifying the long-term storage complex effectiveness informed by monitoring based on the NRAP-Open-IAM simulations previously developed for the FutureGen 2.0 site. This approach may have relevance for stake holders to demonstrate secure geologic storage, provide a defensible, probabilistic approach to claim credit for geologic storage, and to estimate the likelihood that any fraction of the claimed credit may need to be refunded to the creditor based on available monitoring information.

Bayesian network, Risk assessment, Monitoring, car↗
DOE OSTI2024

A Novel Emergent Constraint Approach for Refining Regional Climate Model Projections of Peak Flow Timing

Abstract Global climate models (GCMs) are unable to produce detailed runoff conditions at the basin scale. Assumptions are commonly made that dynamical downscaling can resolve this issue. However, given the large magnitude of the biases in downscaled GCMs, it is unclear whether such projections are credible. Here, we use an ensemble of dynamically downscaled GCMs to evaluate this question in the Sierra‐Cascade mountain range of the western US. Future projections across this region are characterized by earlier seasonal shifts in peak flow, but with substantial inter‐model uncertainty (−25 ± 34.75 days, 95% confidence interval (CI)). We apply the emergent constraint (EC) method for the first time to dynamically downscaled projections, leading to a 39% (−28.25 ± 20.75 days, 95% CI) uncertainty reduction in future peak flow timing. While the constrained results can differ from bias corrected projections, the EC is based on GCM biases in historical peak flow timing and has a strong physical underpinning.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Wireless signal monitoring and analysis, and related methods, systems, and devices

Wireless signal classifiers and systems that incorporate the same may include an energy-based detector configured to analyze an entire set of measurements and generate a first signal classification result, a cyclostationary-based detector configured to analyze less than the entire set of measurements and generate a second signal classification result; and a classification merger configured to merge the first signal classification result and the second signal classification result. Ensemble wireless signal classification and systems and devices the incorporate the same are disclosed. Some ensemble wireless signal classification may include energy-based classification processes and machine learning-based classification processes. In some embodiments, incremental machine learning techniques may be incorporated to add new machine learning-based classifiers to a system or update existing machine learning-based classifiers.

Derr, Kurt W.↗
DOE OSTI2023

Comparing emulation methods for a high‐resolution storm surge model

Abstract Realistic simulations of complex systems are fundamental for climate and environmental studies. Large computer systems are often not sufficient to run sophisticated computational models for large numbers of different input settings. Statistical surrogate models, or emulators, are key tools enabling fast exploration of the simulator input space. Gaussian processes have become standard for computer simulator emulation. However, they require careful implementation to scale appropriately, motivating alternative methods more recently introduced. We present a comparison study of surrogates of the Sea, Lake, and Overland Surges from Hurricanes (SLOSH) simulator—the simulator of choice for government agencies—using four emulation approaches: BASS; BART; SEPIA; and RobustGaSP. SEPIA and RobustGaSP use Gaussian processes, BASS implements adaptive splines, and BART is based on ensembles of regression trees. We describe the four models and compare them in terms of computation time and predictive metrics. These surrogates use proven and distinct methodologies, are available through accessible software, and quantify prediction uncertainty. Our data cover millions of response values. We find that SEPIA and RobustGaSP provide exceptional predictive power, but cannot scale to emulate experiments as large as the one considered in this paper as effectively as BASS and BART.

Hutchings, Grant↗
DOE OSTI2022

Assessing the large-scale drivers of precipitation in the northeastern United States via linear orthogonal decomposition

This study examines the linear orthogonal modes associated with monthly precipitation in the northeastern United States, from CESM1 LENS (35 ensemble members, 1979–2005) and two reanalysis datasets (ERA5, 1950–2018 and NOAA-CIRES-DOE 20CRv3, 1950–2015). Calendar months are aggregated together, and any linear trends in data are removed. Using region-averaged precipitation anomaly time series and monthly anomalies for several global 2D atmospheric fields, a linear orthogonal decomposition method is implemented to iteratively extract time series (based on field and geographic location) of absolute maximum correlation. Linear modes associated with this method are then projected onto the full set of 2D fields to provide physical insight into the mechanisms involved in generating precipitation. In this region, the first mode is associated with vapor transport from the Atlantic seaboard, the second mode is characterized by westward vapor transport associated with extratropical cyclones, and the third mode captures vapor transport from the Gulf of Mexico during the fall and winter. However, the third mode is less robust in the spring and summer. Results are generally consistent across the datasets, and applying multiple linear regression with the linear modes to predict the precipitation anomalies produces R-squared values of around 0.54–0.65 for CESM1 LENS, and around 0.58–0.88 for reanalysis, with the lowest values generally in the spring and late summer. The influence of low-frequency climate variability on the modes is considered for CESM1 LENS, and the modes in late winter can be predicted with some success via a combination of several, prominent large-scale teleconnection patterns.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Machine learning-driven descriptions of protein dynamics at solid-liquid interfaces

This chapter has described how ML has enabled quantitative analysis of HS-AFM data to discover the physical phenomena governing protein dynamics and ordering at solid-liquid interfaces. The research detailed in this chapter modeled the rotation models of protein nanorods, the discovery of which would otherwise not be possible. By tracking the trajectories of individual protein rods from frame to frame, it was possible to model Brownian type motion and behaviors and Levy-flight dynamics that had not previously been shown. We also described the application of the Python package AtomAI, which has been developed specifically to analyze and extract physical phenomena, providing exemplar code for training an ensemble of deep neural networks to produce the semantic segmentation of AFM data and functions for encoding and decoding local environments. We last described a combinatorial approach to analyze very noisy data with a densely covered substrate where the emergence of order for the protein liquid crystals could be elucidated. By combining the methods from Case 1 and 2, it was possible to obtain the center of mass and angle for each rod in the images and track the assembly of the rods over time into a 2D liquid crystal array on the surface of mica.

protein dynamics, solid-liquid interfaces, atomic ↗
DOE OSTI2020

Optimized recursion relation for the computation of partition functions in the superconfiguration approach

Partition functions of a canonical ensemble of non-interacting bound electrons are a key ingredient of the super-transition-array approach to the computation of radiative opacity. A few years ago, we published a robust and stable recursion relation for the calculation of such partition functions. In this work, we propose an optimization of the latter method and explain how to implement it in practice. The formalism relies on the evaluation of elementary symmetric polynomials, which opens the way to further improvements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Uncertainty Quantification for a Multi-phase Carbon Equation of State Model

Many physics models have tunable parameters that are calibrated by matching the model output to experimental or calculated data. However, given that calibration data often contain uncertainty and that different model parameter sets might result in a very similar simulated output for a finite calibration data set, it is advantageous to provide an ensemble of parameter sets that are consistent with the calibration data. Uncertainty quantification (UQ) provides a means to generate such an ensemble in a statistically rigorous fashion. In this work, we perform UQ for a multi-phase equation of state (EOS) model for carbon containing the diamond, graphite, and liquid phases. We use a Bayesian framework for the UQ and introduce a novel strategy for including phase diagram information in the calibration. The method is highly general and accurately reproduces the calibration data without any material-specific prior knowledge of the EOS model parameters.

36 MATERIALS SCIENCE↗
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↗