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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Detection of supernova magnitude fluctuations induced by large-scale structure

The peculiar velocities of supernovae and their host galaxies are correlated with the large-scale structure of the Universe, and can be used to constrain the growth rate of structure and test the cosmological model. In this work, we measure the correlation statistics of the large-scale structure traced by the Dark Energy Spectroscopic Instrument Bright Galaxy Survey Data Release 1 sample, and magnitude fluctuations of type Ia supernova from the Pantheon+ compilation across redshifts z < 0.1. We find a detection of the cross-correlation signal between galaxies and type Ia supernova magnitudes. Fitting the normalised growth rate of structure f sigma_8 to the auto- and cross-correlation function measurements we find f sigma_8 = 0.384 +0.094 -0.157, which is consistent with the Planck LambdaCDM model prediction, and indicates that the supernova magnitude fluctuations are induced by peculiar velocities. Using a large ensemble of N-body simulations, we validate our methodology, calibrate the covariance of the measurements, and demonstrate that our results are insensitive to supernova selection effects. We highlight the potential of this methodology for measuring the growth rate of structure, and forecast that the next generation of type Ia supernova surveys will improve f sigma_8 constraints by a further order of magnitude.

Nguyen, A. [Swinburne U., Ctr. Astrophys. Supercom↗
DOE OSTI2025

An Image-Plane Approach to Gravitational Lens Modeling of Interferometric Data

Strong gravitational lensing acts as a cosmic telescope, enabling the study of the high-redshift universe. Astronomical interferometers, such as the Atacama Large Millimeter/submillimeter Array (ALMA), have provided high-resolution images of strongly lensed sources at millimeter and submillimeter wavelengths. To model the mass and light distributions of lensing and source galaxies from strongly lensed images, strong lens modeling for interferometric observations is conventionally performed in the visibility space, which is computationally expensive. In this paper, we implement an image-plane lens modeling methodology for interferometric dirty images by accounting for noise correlations. We show that the image-plane likelihood function produces accurate model values when tested on simulated ALMA observations with an ensemble of noise realizations. We also apply our technique to ALMA observations of two sources selected from the South Pole Telescope survey, comparing our results with previous visibility-based models. Our model results are consistent with previous models for both parametric and pixelated source-plane reconstructions. We implement this methodology for interferometric lens modeling in the open-source software package lenstronomy.

Zhang, Nan [Illinois U., Urbana (main)] (ORCID:000↗
DOE OSTI2021

Extreme metrics from large ensembles: investigating the effects of ensemble size on their estimates

Abstract. We consider the problem of estimating the ensemble sizes required to characterize the forced component and the internal variability of a number of extreme metrics. While we exploit existing large ensembles, our perspective is that of a modeling center wanting to estimate a priori such sizes on the basis of an existing small ensemble (we assume the availability of only five members here). We therefore ask if such a small-size ensemble is sufficient to estimate accurately the population variance (i.e., the ensemble internal variability) and then apply a well-established formula that quantifies the expected error in the estimation of the population mean (i.e., the forced component) as a function of the sample size n, here taken to mean the ensemble size. We find that indeed we can anticipate errors in the estimation of the forced component for temperature and precipitation extremes as a function of n by plugging into the formula an estimate of the population variance derived on the basis of five members. For a range of spatial and temporal scales, forcing levels (we use simulations under Representative Concentration Pathway 8.5) and two models considered here as our proof of concept, it appears that an ensemble size of 20 or 25 members can provide estimates of the forced component for the extreme metrics considered that remain within small absolute and percentage errors. Additional members beyond 20 or 25 add only marginal precision to the estimate, and this remains true when statistical inference through extreme value analysis is used. We then ask about the ensemble size required to estimate the ensemble variance (a measure of internal variability) along the length of the simulation and – importantly – about the ensemble size required to detect significant changes in such variance along the simulation with increased external forcings. Using the F test, we find that estimates on the basis of only 5 or 10 ensemble members accurately represent the full ensemble variance even when the analysis is conducted at the grid-point scale. The detection of changes in the variance when comparing different times along the simulation, especially for the precipitation-based metrics, requires larger sizes but not larger than 15 or 20 members. While we recognize that there will always exist applications and metric definitions requiring larger statistical power and therefore ensemble sizes, our results suggest that for a wide range of analysis targets and scales an effective estimate of both forced component and internal variability can be achieved with sizes below 30 members. This invites consideration of the possibility of exploring additional sources of uncertainty, such as physics parameter settings, when designing ensemble simulations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

The Role of Multiscale Interaction in Tropical Cyclogenesis and Its Predictability in Near-Global Aquaplanet Cloud-Resolving Simulations

Tropical cyclogenesis (TCG) is a multiscale process that involves interactions between large-scale circulation and small-scale convection. A near-global aquaplanet cloud-resolving model (NGAqua) with 4-km horizontal grid spacing that produces tropical cyclones (TCs) is used to investigate TCG and its predictability. This study analyzes an ensemble of three 20-day NGAqua simulations, with initial white-noise perturbations of low-level humidity. TCs develop spontaneously from the northern edge of the intertropical convergence zone (ITCZ), where large-scale flows and tropical convection provide necessary conditions for barotropic instability. Zonal bands of positive low-level absolute vorticity organize into cyclonic vortices, some of which develop into TCs. A new algorithm is developed to track the cyclonic vortices. A vortex-following framework analysis of the low-level vorticity budget shows that vertical stretching of absolute vorticity due to convective heating contributes positively to the vorticity spinup of the TCs. A case study and composite analyses suggest that sufficient humidity is key for convective development. TCG in these three NGAqua simulations undergoes the same series of interactions. The locations of cyclonic vortices are broadly predetermined by planetary-scale circulation and humidity patterns associated with ITCZ breakdown, which are predictable up to 10 days. Whether and when the cyclonic vortices become TCs depend on the somewhat more random feedback between convection and vorticity.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states

Pyrene fluorescence after a high-energy electronic excitation exhibits a prominent band shoulder not present after excitation at low energies. The standard assignment of this shoulder as a non-Kasha emission from the second-excited state (S 2 ) has been recently questioned. To elucidate this issue, we simulated the fluorescence of pyrene using two different theoretical approaches based on vertical convolution and nonadiabatic dynamics with nuclear ensembles. To conduct the necessary nonadiabatic dynamics simulations with high-lying electronic states and deal with fluorescence timescales of about 100 ns of this large molecule, we developed new computational protocols. The results from both approaches confirm that the band shoulder is, in fact, due to S 2 emission. We show that the non-Kasha behavior is a dynamic-equilibrium effect not caused by a metastable S 2 minimum. However, it requires considerable vibrational energy, which can only be achieved in collisionless regimes after transitions into highly excited states. This strict condition explains why the S 2 emission was not observed in some experiments.

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

Assessment of the Pan-Arctic Accelerated Rate of Sea Ice Decline in CMIP6 Historical Simulations

Abstract Arctic sea ice loss in response to a warming climate is assessed in 42 models participating in phase 6 of the Coupled Model Intercomparison Project (CMIP6). Sea ice observations show a significant acceleration in the rate of decline commencing near the turn of the twenty-first century. It is our assertion that state-of-the-art climate models should qualitatively reflect this accelerated trend within the limitations of internal variability and observational uncertainty. Our analysis shows that individual CMIP6 simulations of sea ice depict a wide range of model spread on biases and anomaly trends both across models and among their ensemble members. While the CMIP6 multimodel mean captures the observed sea ice area (SIA) decline relatively well, an individual model’s ability to represent the acceleration in sea ice decline remains a challenge. Seventeen (40%) out of 42 CMIP6 models and 37 (13%) out of the total 286 ensemble members reasonably capture the observed trends and acceleration in SIA decline. In addition, a larger ensemble size appears to increase the odds for a model to include at least one ensemble member skillfully representing the accelerated SIA trends. Simulations of sea ice volume (SIV) show much larger spread and uncertainty than SIA; however, due to limited availability of sea ice thickness data, these are not as well constrained by observations. Finally, we find that models with more ocean heat transport simulate larger sea ice declines, which suggests an emergent constraint in CMIP6 ensembles. This relationship points to the need for better understanding and modeling of ice–ocean interactions, especially with respect to frazil ice growth.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

The Worldwide C3S CORDEX Grand Ensemble: A Major Contribution to Assess Regional Climate Change in the IPCC AR6 Atlas

The collaboration between the Coordinated Regional Climate Downscaling Experiment (CORDEX) and the Earth System Grid Federation (ESGF) provides open access to an unprecedented ensemble of regional climate model (RCM) simulations, across the 14 CORDEX continental-scale domains, with global coverage. These simulations have been used as a new line of evidence to assess regional climate projections in the latest contribution of the Working Group I (WGI) to the IPCC Sixth Assessment Report (AR6), particularly in the regional chapters and the Atlas. Here, we present the work done in the framework of the Copernicus Climate Change Service (C3S) to assemble a consistent worldwide CORDEX grand ensemble, aligned with the deadlines and activities of IPCC AR6. This work addressed the uneven and heterogeneous availability of CORDEX ESGF data by supporting publication in CORDEX domains with few archived simulations and performing quality control. It also addressed the lack of comprehensive documentation by compiling information from all contributing regional models, allowing for an informed use of data. In addition to presenting the worldwide CORDEX dataset, we assess here its consistency for precipitation and temperature by comparing climate change signals in regions with overlapping CORDEX domains, obtaining overall coincident regional climate change signals. The C3S CORDEX dataset has been used for the assessment of regional climate change in the IPCC AR6 (and for the interactive Atlas) and is available through the Copernicus Climate Data Store (CDS).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

An ensemble data assimilation modeling system for operational outdoor microalgae growth forecasting

Microalgae have received increasing attention as a potential feedstock for biofuel or biobased products. Forecasting the microalgae growth is beneficial for managers in planning pond operations and harvesting decisions. This study proposed a biomass forecasting system comprised of the Huesemann Algae Biomass Growth Model (BGM), the Modular Aquatic Simulation System in Two Dimensions (MASS2), ensemble data assimilation (DA), and numerical weather prediction Global Ensemble Forecast System (GEFS) ensemble meteorological forecasts. The novelty of this study is to seek the use of ensemble DA to improve both BGM and MASS2 model initial conditions with the assimilation of biomass and water temperature measurements and consequently improve short-term biomass forecasting skills. This study introduces the theory behind the proposed integrated biomass forecasting system, with an application undertaken in pseudo-real-time in three outdoor ponds cultured with Chlorella sorokiniana in Delhi, California, United States. Results from all three case studies demonstrate that the biomass forecasting system improved the short-term (i.e., 7-day) biomass forecasting skills by about 60% on average, comparing to forecasts without using the ensemble DA method. Given the satisfactory performances achieved in this study, it is probable that the integrated BGM-MASS2-DA forecasting system can be used operationally to inform managers in making pond operation and harvesting planning decisions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Climate hazard indices projections based on CORDEX-CORE, CMIP5 and CMIP6 ensemble

The CORDEX-CORE initiative was developed with the aim of producing homogeneous regional climate model (RCM) projections over domains world wide. In its first phase, two RCMs were run at 0.22° resolution downscaling 3 global climate models (GCMs) from the CMIP5 program for 9 CORDEX domains and two climate scenarios, the RCP2.6 and RCP8.5. The CORDEX-CORE simulations along with the CMIP5 GCM ensemble and the most recently produced CMIP6 GCM ensemble are analyzed, with focus on several temperature, heat, wet and dry hazard indicators for present day and mid-century and far future time slices. The CORDEX-CORE ensemble shows a better performance than the driving GCMs for several hazard indices due to its higher spatial resolution. For the far future time slice the 3 ensembles project an increase in all temperature and heat indices analyzed under the RCP8.5 scenario. The largest increases are always shown by the CMIP6 ensemble, except for Tx > 35 °C, for which the CORDEX-CORE projects higher warming. Extreme wet and flood prone maxima are projected to increase by the RCM ensemble over the la Plata basin in South America, the Congo basin in Africa, east North America, north east Europe, India and Indochina, regions where a better performance is obtained, whereas the GCM ensembles show small or negligible signals. Furthermore, compound hazard hotspots based on heat, drought and wet indicators are detected in each continent worldwide in region like Central America, the Amazon, the Mediterranean, South Africa and Australia, where a linear relation is shown between the heatwave and drought change signal, and region like Arabian peninsula, the central and south east Africa region (SEAF), the north west America (NWN), south east Asia, India, China and central and northern European regions (WCE, NEU) where the same linear relation is found for extreme precipitation and HW increases. Although still limited, the CORDEX-CORE initiative was able to produce high resolution climate projections with almost global coverage and can provide an important resource for impact assessment and climate service activities.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A combined ensemble-volume average homogenization method for lattice structures with defects under dynamic and static loading

In the study of lattices structures, both experiments and numerical simulations are often conducted with small samples. Using combined ensemble and volume averaging, this work introduces a method to extract a macroscopic constitutive response of a lattice material from numerical simulations performed in periodic domains. The domain size needed to obtain statistically accurate results is investigated. Similar to molecular dynamics, the concept of the virial stress is introduced after homogenized equations are derived using the ensemble averaging method. Under static conditions, the virial stress is shown to agree with the volume averaged solid stress. Using the homogenization method, constitutive relations for this stress can be obtained from systems with uniform strains. Application of such obtained constitutive relations to more general cases results in an error proportional to the square of the ratio between the lattice length scale and the macroscopic length scale. Taking advantage of this property, numerical simulations are performed in systems with a uniform gradient of the average velocity. The volume average method is then used to accelerate convergence when studying lattices with defects. To avoid the artificial numerical time scale from the size of a representative volume element divided by the wave speed, a numerical scheme is developed to enforce a spatially uniform velocity gradient within the computational domain while allowing fluctuations of the velocity or displacement to develop naturally. To account for probability distribution of lattice defects, the stress is calculated as the ensemble-volume averaged value. For dynamic systems, energy dissipation properties are also studied.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modes of Variability in E3SM and CESM Large Ensembles

An adequate characterization of internal modes of climate variability (MoV) is a prerequisite for both accurate seasonal predictions and climate change detection and attribution. Assessing the fidelity of climate models in simulating MoV is therefore essential; however, doing so is complicated by the large intrinsic variations in MoV and the limited span of the observational record. Large ensembles (LEs) provide a unique opportunity to assess model fidelity in simulating MoV and quantify intermodel contrasts. Here, in this work, these goals are pursued in four recently produced LEs: the Energy Exascale Earth System Model (E3SM) versions 1 and 2 LEs, and the Community Earth System Model (CESM) versions 1 and 2 LEs. In general, the representation of global coupled modes is found to improve across successive E3SM and CESM versions in conjunction with the fidelity of the base state climate while the patterns of extratropical modes are well simulated across the ensembles. Various persistent shortcomings for all MoV are however identified and discussed. The results both demonstrate the successes of these recent model versions and suggest the potential for continued improvement in the representation of MoV with advances in model physics.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

CMIP6-based Multi-model Hydroclimate Projection over the Conterminous US

We present a suite of high-resolution downscaled hydro-climate projections over the conterminous United States (CONUS) based on a six-member General Climate Model (GCM) ensemble from the Coupled Models Intercomparison Project phase 6 (CMIP6). The CMIP6 GCMs are downscaled using two different downscaling approaches (statistical-based DBCCA & dynamical-based RegCM) based on two meteorological reference observations (Daymet & Livneh), and then fed to two calibrated hydrologic models (VIC & PRMS) to simulate projected future hydrologic responses. Each ensemble member covers 1980–2019 in the historic period and 2020–2059 in the near-term future period under the high-end (SSP585) emission scenario. Major variables such as daily maximum temperature (tmax), daily minimum temperature (tmin), daily total precipitation (prcp), daily average wind speed (wind), and daily total runoff (runoff) at 1/24° (~4 km) spatial resolution across the CONUS are provided through this data portal. This dataset is derived to support the SECURE Water Act Section 9505 Assessment for the US Department of Energy (DOE) Water Power Technologies Office (WPTO). Further details of this dataset can be referred to Kao et al. (2022) and Rastogi et al. (2022).

13 HYDRO ENERGY↗
DOE OSTI2023

Time-Resolved Line Shapes of Single Quantum Emitters via Machine Learned Photon Correlations

Solid-state single-photon emitters (SPEs) are quantum light sources that combine atomlike optical properties with solid-state integration and fabrication capabilities. SPEs are hindered by spectral diffusion, where the emitter’s surrounding environment induces random energy fluctuations. Timescales of spectral diffusion span nanoseconds to minutes and require probing single emitters to remove ensemble averaging. Photon correlation Fourier spectroscopy (PCFS) can be used to measure time-resolved single emitter line shapes, but is hindered by poor signal-to-noise ratio in the measured correlation functions at early times due to low photon counts. Here, we develop a framework to simulate PCFS correlation functions directly from diffusing spectra that match well with experimental data for single colloidal quantum dots. We use these simulated datasets to train a deep ensemble autoencoder machine learning model that outputs accurate, noiseless, and probabilistic reconstructions of the noisy correlations. Using this model, we obtain reconstructed time-resolved single dot emission line shapes at timescales as low as 10 ns, which are otherwise completely obscured by noise. This enables PCFS to extract optical coherence times on the same timescales as Hong-Ou-Mandel two-photon interference, but with the advantage of providing spectral information in addition to estimates of photon indistinguishability. Further, our machine learning approach is broadly applicable to different photon correlation spectroscopy techniques and SPE systems, offering an enhanced tool for probing single emitter line shapes on previously inaccessible timescales.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

CoSim: A Simulator for Co-Scheduling of Batch and On-Demand Jobs in HPC Datacenters

The increasing scale and complexity of scientific applications are rapidly transforming the ecosystem of tools, methods, and workflows adopted by the high-performance computing (HPC) community. Big data analytics and deep learning are gaining traction as essential components in this ecosystem in a variety of scenarios, such as, steering of experimental instruments , acceleration of high-fidelity simulations through surrogate computations, and guided ensemble searches. In this context, the batch job model traditionally adopted by the supercomputing in-frastructures needs to be complemented with support to schedule opportunistic on-demand analytics jobs, leading to the problem of efficient preemption of batch jobs with minimum loss of progress. In this paper, we design and implement a simulator, CoSim, that enables on-the-fly analysis of the trade-offs arising between delaying the start of opportunistic on-demand jobs, which leads to longer analytics latency, and loss of progress due to preemption of batch jobs, which is necessary to make room for on-demand jobs. To this end, we propose an algorithm based on dynamic programming with predictable performance and scalability that enables supercomputing infrastructure schedulers to analyze the aforementioned trade-off and take decisions in near real-time. Compared with other state-of-art approaches using traces of the Theta pre-Exascale machine, our approach is capable of finding the optimal solution, while achieving high performance and scalability.

batch job preemption↗
DOE OSTI2024

Concurrent Inter-Model Spread of Boreal Winter Westerly Jet Meridional Positions Between the Northern and Southern Hemispheres in CMIP6 Models

Here, this study investigates the inter-model spread of climatological extratropical westerly jets in boreal winter, using the historical simulation of 52 Coupled Model Intercomparison Project phase 6 (CMIP6) models from 1851 to 2014. The results show that there is a substantial spread in the latitude of the upper-tropospheric westerly jet across models, characterised by large inter-model standard deviations to both the poleward and equatorward sides of the jet axis, although the multi-model ensemble mean (MME) performs well in simulating meridional position of westerly jets. Furthermore, we detect the consistency of inter-model jet position spread between the Northern and Southern Hemispheres, based on the inter-model empirical orthogonal function (EOF) decomposition and correlation of regional-averaged zonal winds. Specifically, the models that simulate the westerly jets poleward/equatorward relative to the MME position in one hemisphere also tend to simulate the jets poleward/equatorward in the other hemisphere. Accordingly, we define a global jet spread index to depict the concurrence of jet shift in the two hemispheres. The results of inter-model regression analyses based on this index indicate that the models positioning the jets poleward than the MME tend to simulate a wider Hadley Cell, a poleward-shifted Ferrel Cell in the Southern Hemisphere, enhanced precipitation in the subtropics and suppressed precipitation in the tropics, and warmer sea surface temperatures in the subtropics and mid-latitudes. The present results suggest that improving the simulation of jet positions in climate models requires a comprehensive consideration of thermal states in the tropics and subtropics/mid latitudes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Navigating the Noise: Bringing Clarity to ML Parameterization Design With O $\boldsymbol{\mathcal{O}}$(100) Ensembles

Abstract Machine‐learning (ML) parameterizations of subgrid processes (here of turbulence, convection, and radiation) may one day replace conventional parameterizations by emulating high‐resolution physics without the cost of explicit simulation. However, uncertainty about the relationship between offline and online performance (i.e., when integrated with a large‐scale general circulation model) hinders their development. Much of this uncertainty stems from limited sampling of the noisy, emergent effects of upstream ML design decisions on downstream online hybrid simulation. Our work rectifies the sampling issue via the construction of a semi‐automated, end‐to‐end pipeline for size ensembles of hybrid simulations, revealing important nuances in how systematic reductions in offline error manifest in changes to online error and online stability. For example, removing dropout and switching from a Mean Squared Error to a Mean Absolute Error loss both reduce offline error, but they have opposite effects on online error and online stability. Other design decisions, like incorporating memory, converting moisture input from specific humidity to relative humidity, using batch normalization, and training on multiple climates do not come with any such compromises. Finally, we show that ensemble sizes of may be necessary to reliably detect causally relevant differences online. By enabling rapid online experimentation at scale, we can empirically settle debates regarding subgrid ML parameterization design that would have otherwise remained unresolved in the noise.

Lin, Jerry [Department of Earth System Sciences Un↗
DOE OSTI2022

The contribution of Humboldt Glacier, northern Greenland, to sea-level rise through 2100 constrained by recent observations of speedup and retreat

Abstract. Humboldt Glacier, northern Greenland, has retreated and accelerated through the 21st century, raising concerns that it could be a significant contributor to future sea-level rise. We use a data-constrained ensemble of three-dimensional higher-order ice sheet model simulations to estimate the likely range of sea-level rise from the continued retreat of Humboldt Glacier. We first solve for basal traction using observed ice thickness, bed topography, and ice surface velocity from the year 2007 in a PDE-constrained (partial differential equation) optimization. Next, we impose calving rates to match mean observed retreat rates from winter 2007–2008 to winter 2017–2018 in a transient calibration of the exponent in the power-law basal friction relationship. We find that power-law exponents in the range of 1/7–1/5 – rather than the commonly used 1/3–1 – are necessary to reproduce the observed speedup over this period. We then tune an iceberg calving parameterization based on the von Mises stress yield criterion in another transient-calibration step to approximate both observed ice velocities and terminus position in 2017–2018. Finally, we use the range of basal friction relationship exponents and calving parameter values to generate the ensemble of model simulations from 2007–2100 under three climate forcing scenarios from CMIP5 (two RCP8.5 forcings, Representative Concentration Pathway) and CMIP6 (one SSP5-8.5 forcing, Shared Socioeconomic Pathway). Our simulations predict 5.2–8.7 mm of sea-level rise from Humboldt Glacier, significantly higher than a previous estimate (∼ 3.5 mm) and equivalent to a substantial fraction of the 40–140 mm predicted by ISMIP6 from the whole Greenland Ice Sheet. Our larger future sea-level rise prediction results from the transient calibration of our basal friction law to match the observed speedup, which requires a semi-plastic bed rheology. In many simulations, our model predicts the growth of a sizable ice shelf in the middle of the 21st century. Thus, atmospheric warming could lead to more retreat than predicted here if increased surface melt promotes hydrofracture of the ice shelf. Our data-constrained simulations of Humboldt Glacier underscore the sensitivity of model predictions of Greenland outlet glacier response to warming to choices of basal shear stress and iceberg calving parameterizations. Further, transient calibration of these parameterizations, which has not typically been performed, is necessary to reproduce observed behavior. Current estimates of future sea-level rise from the Greenland Ice Sheet could, therefore, contain significant biases.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Computing Free Energies with Fluctuation Relations on Quantum Computers

One of the most promising applications for quantum computers is the dynamic simulation of quantum materials. Current hardware, however, sets stringent limitations on how long such simulations can run before decoherence begins to corrupt results. The Jarzynski equality, a fluctuation theorem that allows for the computation of equilibrium free energy differences from an ensemble of short, non-equilibrium dynamics simulations, can make use of such short-time simulations on quantum computers. Here, we present a quantum algorithm based on the Jarzynski equality for computing free energies of quantum materials. We demonstrate our algorithm using the transverse field Ising model on both a quantum simulator and real quantum hardware. As the free energy is a central thermodynamic property that allows one to compute virtually any equilibrium property of a physical system, the ability to perform this algorithm for larger quantum systems in the future has implications for a wide range of applications including the construction of phase diagrams, prediction of transport properties and reaction constants, and computer-aided drug design.

Bassman, Lindsay↗