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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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NASA NTRS2001

One-Dimensional Spontaneous Raman Measurements Made in a Gas Turbine Combustor

The NASA Glenn Research Center and the aerospace industry are designing and testing low-emission combustor concepts to build the next generation of cleaner, more fuel efficient aircraft powerplants. These combustors will operate at much higher inlet temperatures and at pressures that are up to 3 to 5 times greater than combustors in the current fleet. From a test and analysis viewpoint, there is an increasing need for measurements from these combustors that are nonintrusive, simultaneous, multipoint, and more quantitative. Glenn researchers have developed several unique test facilities (refs. 1 and 2) that allow, for the first time, optical interrogation of combustor flow fields, including subcomponent performance, at pressures ranging from 1 to 60 bar (1 to 60 atm). Experiments conducted at Glenn are the first application of a visible laser-pumped, one-dimensional, spontaneous Raman-scattering technique to analyze the flow in a high-pressure, advanced-concept fuel injector at pressures thus far reaching 12 bar (12 atm). This technique offers a complementary method to the existing two- and three-dimensional imaging methods used, such as planar laser-induced fluorescence. Raman measurements benefit from the fact that the signal from each species is a linear function of its density, and the relative densities of all major species can be acquired simultaneously with good precision. The Raman method has the added potential to calibrate multidimensional measurements by providing an independent measurement of species number-densities at known points within the planar laser-induced fluorescence images. The visible Raman method is similar to an ultraviolet-Raman technique first tried in the same test facility (ref. 3). However, the visible method did not suffer from the ultraviolet technique's fuel-born polycyclic aromatic hydrocarbon fluorescence interferences.

DeGroot, Wilhelmus A.↗
DOE OSTI2014

Measuring linac photon beam energy through EPID image analysis of physically wedged fields

Purpose: Electronic portal imaging devices (EPIDs) have proven to be useful tools for measuring several parameters of interest in linac quality assurance (QA). However, a method for measuring linac photon beam energy using EPIDs has not previously been reported. In this report, such a method is devised and tested, based on fitting a second order polynomial to the profiles of physically wedged beams, where the metric of interest is the second order coefficientα. The relationship between α and the beam quality index [percentage depth dose at 10 cm depth (PDD{sub 10})] is examined to produce a suitable calibration curve between these two parameters. Methods: Measurements were taken in a water-tank for beams with a range of energies representative of the local QA tolerances about the nominal value 6 MV. In each case, the beam quality was found in terms of PDD{sub 10} for 100 × 100 mm{sup 2} square fields. EPID images of 200 × 200 mm{sup 2} wedged fields were then taken for each beam and the wedge profile was fitted in MATLAB 2010b (The MathWorks, Inc., Natick, MA). α was then plotted against PDD{sub 10} and fitted with a linear relation to produce the calibration curve. The uncertainty in α was evaluated by taking five repeat EPID images of the wedged field for a beam of 6 MV nominal energy. The consistency of measuring α was found by taking repeat measurements on a single linac over a three month period. The method was also tested at 10 MV by repeating the water-tank crosscalibration for a range of energies centered approximately about a 10 MV nominal value. Finally, the calibration curve from the test linac and that from a separate clinical machine were compared to test consistency of the method across machines in a matched fleet. Results: The relationship betweenα and PDD{sub 10} was found to be strongly linear (R{sup 2} = 0.979) while the uncertainty in α was found to be negligible compared to that associated with measuring PDD{sub 10} in the water-tank (±0.3%). The repeat measurements over a three month period showed the method to be reasonably consistent (i.e., well within the limits defined by local QA tolerances). The measurements were repeated on a matched machine and the same linear relationship between α and PDD{sub 10} was observed. The results for both machines were found to be indistinguishable across the energy range of interest (i.e., across and close to the thresholds defined by local QA tolerances), hence a single relation could be established across a matched fleet. Finally, the experiment was repeated on both linacs at 10 MV, where the linear relationship between α and PDD{sub 10} was again observed. Conclusions: The authors conclude that EPID image analysis of physically wedged beam profiles can be used to measure linac photon beam energy. The uncertainty in such a measurement is dominated by that associated with measuring PDD{sub 10} in the water-tank; hence, the accuracies of these two methods are directly comparable. This method provides a useful technique for quickly performing energy constancy measurements while saving significant clinical downtime for QA.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS2009

Absolute Calibration Accuracy for Hyperspectral Imagers in the Solar Reflective

The characterization and calibration of hyperspectral imagers is a challenging one that is expected to become even more challenging as needs increase for highly-accurate radiometric data from such systems. The preflight calibration of the Advanced Responsive Tactically Effective Military Imaging Spectrometer (ARTEMIS) is used as an example of the difficulties to calibrate hyperspectrally. Results from a preflight solar radiation-based calibration are presented with a discussion of the uncertainties in such a method including the NISI-traceable and SItraceable aspects. Expansion on the concept of solar-based calibration is given with descriptions of methods that view the solar disk directly, illuminate a solar diffuser that is part of the sensor's inflight calibration, and illuminate an external diffuser that is imaged by the sensor. The results of error analysis show that it is feasible to achieve preflight calibration using the sun as a source at the same level of uncertainty as those of lamp-based approaches. The error analysis is evaluated and verified through the solar-radiation-based calibration of several of laboratory grade radiometers. Application of these approaches to NASA's upcoming CLARREO mission are discussed including proposed methods for significantly reducing the uncertainties to allow CLARREO data to be used for climate data records.

Thome, Kurtis↗
NASA NTRS2000

On the Long-Term Calibration of the TOMS Total Ozone Record

Comparison of Total Ozone Mapping Spectrometer (TOMS) data to the network of ground-based Dobson/Brewer measurements reveals difference in the time dependence of the calibration of the two systems. We have been searching for a method to determine the time dependence of the TOMS calibrations that is independent of the Dobson/Brewer network. In a separate paper by DeLand et al., calibrations of the Solar Backscatter UV Spectrometer (SBUV) instruments have been rederived using the D-pair (306/313 nm wavelengths) data at the equator. These calibrations have been applied to the data from the Nimbus 7 SBUV and the NOAA 9 and 11 SBUV/2 data to derive a new version 7 data set for each instrument. We have used these data to do a detailed comparison to the Nimbus 7 and Earth Probe TOMS data. Assuming that the D-pair establishes the correct calibration, these comparisons reveal some small calibration drifts (approximately 1%) in the TOMS data. They also reveal an offset in the D-pair calibration with respect to the Dobson network of approximately 8 Dobson units with the Dobson being lower than the D-pair. The D-pair calibration offsets have been used to create a merged ozone data set from TOMS with a calibration that has been determined independent of the Dobson/Brewer network. Trend analyses of these data will be presented and compared to trend analyses using the ground-based data.

Stolarski, Richard S.↗
NASA NTRS1996

Sea WiFS Technical Report Series: The fourth SeaWIFS Intercalibration Round-Robin Experiment (SIRREX-4), May 1995

This report documents the fourth Sea-viewing Wide Field-of-view Sensor (SeaWiFS) Intercalibration Round-Robin Experiment (SIRREX-4), which was held at the National Institute of Standards and Technology (NIST) on 3-10 May 1995. The agenda for SIRREX-4 was established by a consensus reached at the conclusion of SIRREX-3: there should be an emphasis on training and work to foster and encourage uniform use of accepted protocols for calibrating radiometric instruments in the laboratory. The goal was to host the activity in a setting where proper techniques could be discussed and demonstrated. It seemed appealing to split the day between morning lectures and afternoon laboratory exercises or practicals. The former gave the user community a chance to present what was important to them and discuss it with acknowledged experts in radiometry, while the latter presented a unique opportunity for training and evaluation in the presence of these same experts. The five laboratory sessions were concerned with (1) determining the responsivity of a spectroradiometer and the spectral radiance of an unknown integrating sphere source, (2) demonstrating spectral field calibration procedures for an integrating sphere using three different instruments, (3) measuring spectral radiance using the plaque method, (4) setting up and aligning lamp calibration transfer standards using the NIST specifications for irradiance measurements, and (5) characterizing radiometric instruments. In addition to documenting some supplemental studies performed outside the laboratory sessions, this report includes an evaluation of the hardware that has been used during the SIRREX activities plus a critical evaluation of SIRREX objectives.

Johnson, B. Carol↗
NASA NTRS2000

A Priori Subgrid Scale Modeling for a Droplet Laden Temporal Mixing Layer

Subgrid analysis of a transitional temporal mixing layer with evaporating droplets has been performed using a direct numerical simulation (DNS) database. The DNS is for a Reynolds number (based on initial vorticity thickness) of 600, with droplet mass loading of 0.2. The gas phase is computed using a Eulerian formulation, with Lagrangian droplet tracking. Since Large Eddy Simulation (LES) of this flow requires the computation of unfiltered gas-phase variables at droplet locations from filtered gas-phase variables at the grid points, it is proposed to model these by assuming the gas-phase variables to be given by the filtered variables plus a correction based on the filtered standard deviation, which can be computed from the sub-grid scale (SGS) standard deviation. This model predicts unfiltered variables at droplet locations better than simply interpolating the filtered variables. Three methods are investigated for modeling the SGS standard deviation: Smagorinsky, gradient and scale-similarity. When properly calibrated, the gradient and scale-similarity methods give results in excellent agreement with the DNS.

Okongo, Nora↗
DOE OSTI2015

Hydrologic calibration of paired watersheds using a MOSUM approach

Paired watershed studies have historically been used to quantify hydrologic effects of land use and management practices by concurrently monitoring two neighboring watersheds (a control and a treatment) during the calibration (pre-treatment) and post-treatment periods. This study characterizes seasonal water table and flow response to rainfall during the calibration period and tests a change detection technique of moving sums of recursive residuals (MOSUM) to select calibration periods for each control-treatment watershed pair when the regression coefficients for daily water table elevation (WTE) were most stable to reduce regression model uncertainty. The control and treatment watersheds included 1–3 year intensively managed loblolly pine ( Pinus taeda L. ) with natural understory, same age loblolly pine intercropped with switchgrass ( Panicum virgatum ), 14–15 year thinned loblolly pine with natural understory (control), and switchgrass only. Although monitoring during the calibration period spanned 2009 to 2012, silvicultural operational practices that occurred during this period such as harvesting of existing stand and site preparation for pine and switchgrass establishment may have acted as external factors, potentially shifting hydrologic calibration relationships between control and treatment watersheds. Results indicated that MOSUM was able to detect significant changes in regression parameters for WTE due to silvicultural operations. This approach also minimized uncertainty of calibration relationships which could otherwise mask marginal treatment effects. All calibration relationships developed using this MOSUM method were quantifiable, strong, and consistent with Nash–Sutcliffe Efficiency (NSE) greater than 0.97 for WTE and NSE greater than 0.92 for daily flow, indicating its applicability for choosing calibration periods of paired watershed studies.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2013

Error Budget for a Calibration Demonstration System for the Reflected Solar Instrument for the Climate Absolute Radiance and Refractivity Observatory

A goal of the Climate Absolute Radiance and Refractivity Observatory (CLARREO) mission is to observe highaccuracy, long-term climate change trends over decadal time scales. The key to such a goal is to improving the accuracy of SI traceable absolute calibration across infrared and reflected solar wavelengths allowing climate change to be separated from the limit of natural variability. The advances required to reach on-orbit absolute accuracy to allow climate change observations to survive data gaps exist at NIST in the laboratory, but still need demonstration that the advances can move successfully from to NASA and/or instrument vendor capabilities for spaceborne instruments. The current work describes the radiometric calibration error budget for the Solar, Lunar for Absolute Reflectance Imaging Spectroradiometer (SOLARIS) which is the calibration demonstration system (CDS) for the reflected solar portion of CLARREO. The goal of the CDS is to allow the testing and evaluation of calibration approaches, alternate design and/or implementation approaches and components for the CLARREO mission. SOLARIS also provides a test-bed for detector technologies, non-linearity determination and uncertainties, and application of future technology developments and suggested spacecraft instrument design modifications. The resulting SI-traceable error budget for reflectance retrieval using solar irradiance as a reference and methods for laboratory-based, absolute calibration suitable for climatequality data collections is given. Key components in the error budget are geometry differences between the solar and earth views, knowledge of attenuator behavior when viewing the sun, and sensor behavior such as detector linearity and noise behavior. Methods for demonstrating this error budget are also presented.

radiometric calibration↗
DOE OSTI2019

Gaussian-Process-Driven Adaptive Sampling for Reduced-Order Modeling of Texture Effects in Polycrystalline Alpha-Ti

Data-driven tools for finding structure–property (S–P) relations, such as the Materials Knowledge System (MKS) framework, can accelerate materials design, once the costly and technical calibration process has been completed. In this paper, a three-model method is proposed to reduce the expense of S–P relation model calibration: (1) direct simulations are performed as per (2) a Gaussian process-based data collection model, to calibrate (3) an MKS homogenization model in an application to α-Ti. The new methods are compared favorably with expert texture selection on the performance of the so-calibrated MKS models. Benefits for the development of new and improved materials are discussed.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

A deep learning-based direct forecasting of CO 2 plume migration

Accurate and timely forecasts of CO 2 plume evolution in geological reservoirs are crucial for CO 2 migration detection, leakage risk assessment, and operation decision support. Conventional forecasting usually adopts a two-step strategy, first calibrating reservoir model parameters against observations using iterative inverse modeling (or history matching) and then applying the calibrated model for predictions. This method impedes real-time forecasts due to the heavy computational demand in inverse modeling and may suffer from poor prediction accuracy because of the limited observation data. In this work, we propose a deep learning-based latent space mapping framework to forecast CO 2 plume migration directly by avoiding the inverse modeling. We first use the convolutional autoencoder to map the high-dimensional complex plume extents onto low-dimensional latent space. Next, we use neural networks to learn the relationship between the observation variables and the prediction latent variables. And then for given observation data, we infer the prediction values directly. This one-step direct forecasting is computationally efficient which requires a few number of parallelizable reservoir simulations and it can provide accurate predictions with limited observations by learning the observation-prediction relationship in the reduced dimension. Therefore, our proposed method enables an in-time forecast of dynamic CO 2 plume distributions. In this work, we demonstrate the effectiveness and accuracy of our method in predicting the CO 2 plume migration using four metrics such as plume area, centroid movement distance, and plume spreading in the primary and secondary directions. And the spatio-temporal evolution patterns of plume migration under diverse geological complexities are also accurately quantified.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

How to correct relative voxel scale factors for calculations of vector-difference Fourier maps in cryo-EM

The atomic coordinates derived from cryo-electron microscopy (cryo-EM) maps can be inaccurate when the voxel scaling factors are not properly calibrated. Here, we describe a method for correcting relative voxel scaling factors between pairs of cryo-EM maps for the same or similar structures that are expanded or contracted relative to each other. We find that the correction of scaling factors reduces the amplitude differences of Fourier-inverted structure factors from voxel-rescaled maps by up to 20–30%, as shown by two cryo-EM maps of the SARS-CoV-2 spike protein measured at pH 4.0 and pH 8.0. This allows for the calculation of the difference map after properly scaling, revealing differences between the two structures for individual amino acid residues. Unexpectedly, the analysis uncovers two previously overlooked differences of amino acid residues in structures and their local structural changes. Furthermore, we demonstrate the method as applied to two cryo-EM maps of monomeric apo-photosystem II from the cyanobacteria Synechocystis sp. PCC 6803 and Thermosynechococcus elongatus. The resulting difference maps reveal many changes in the peripheral transmembrane PsbX subunit between the two species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Dehydrogenation vs Apparent Hydrogenation: Unraveling the Mechanisms of He and O 2 Plasma Etching on Colloidal Nanocrystal Films

Removing organic ligands from colloidal nanoparticles is critical for fabricating solid-state devices, yet accurately quantifying this removal remains a significant analytical challenge. Here, we establish a robust and accessible method for this quantification by calibrating Raman spectroscopy against precise ion beam analysis (IBA) for nanoparticle assemblies (CNAs) processed by helium (He) and oxygen (O 2 ) plasmas. We demonstrate that the calibration curves are remarkably independent of plasma power and pressure, depending critically only on the choice of feed gas. He plasma induces rapid dehydrogenation and cross-linking, evidenced by a much faster decrease in the C–H Raman signal relative to the actual carbon loss. Conversely, O 2 plasma leads to a surprising “apparent hydrogenation”, where the carbon backbone is removed significantly faster than the C–H signal diminishes. This counterintuitive effect is explained by a serial mechanism of oxidative fragmentation; β-scission cleaves the alkyl chains, and subsequent stabilization steps enrich the remaining film with hydrogen-rich methyl-terminated fragments, while carbon is efficiently removed as volatile CO. This work provides calibrated functions that enable the rapid determination of absolute carbon content in processed CNAs using simple Raman spectroscopy with uncertainties of ∼8% for O 2 and ∼12% for He plasma, offering a vital tool for both process diagnostics and fundamental studies of plasma–matter interactions in colloidal nanocrystal films.

Animal feed↗
DOE OSTI2023

Neglecting Model Parametric Uncertainty Can Drastically Underestimate Flood Risks

Abstract Floods drive dynamic and deeply uncertain risks for people and infrastructures. Uncertainty characterization is a crucial step in improving the predictive understanding of multi‐sector dynamics and the design of risk‐management strategies. Current approaches to estimate flood hazards often sample only a relatively small subset of the known unknowns, for example, the uncertainties surrounding the model parameters. This approach neglects the impacts of key uncertainties on hazards and system dynamics. Here we mainstream a recently developed method for Bayesian inference to calibrate a computationally expensive distributed hydrologic model. We compare three different calibration approaches: (a) stepwise line search, (b) precalibration or screening, and (c) the Fast Model Calibrations (FaMoS) approach. FaMoS deploys a particle‐based approach that takes advantage of the massive parallelization afforded by modern high‐performance computing systems. We quantify how neglecting parametric uncertainty and data discrepancy can drastically underestimate extreme flood events and risks. Precalibration improves prediction skill score over a stepwise line search. The Bayesian calibration improves the uncertainty characterization of model parameters and flood risk projections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Broadband coherent anti-Stokes Raman scattering (BCARS) microscopy for rapid, label-free biological imaging

Broadband coherent anti-Stokes Raman scattering (BCARS) microscopy is a label-free imaging approach that provides detailed chemical information at high spatial resolution in a sample through nonlinear, coherent excitation of molecular vibrations and detection of Raman spectra. While its utility for biological imaging has been demonstrated, many aspects of this technique must mature before it can be widely adopted. One of the areas of required improvement is imaging speed—most BCARS implementations involve sample rastering, which limits imaging speed. Beam scanning can provide faster BCARS imaging but presents some unique challenges. Here, we describe a beam-scanning BCARS microscopy system that improves spatial resolution twofold and imaging speed by fivefold over a previous beam-scanning implementation. These enhancements were enabled by an improvement in supercontinuum power and the use of a sCMOS camera for its high data transfer rate and low read noise. Implementation of the sCMOS camera required correction for the significant pixel-to-pixel background and photon response nonuniformity. Here, we report on the method that we implemented for calibrating and correcting the pixel-to-pixel differences in sCMOS camera noise.

Dixon, Jessica Z. [Georgia Institute of Technology↗
DOE OSTI2013

THE AVERAGE STAR FORMATION HISTORIES OF GALAXIES IN DARK MATTER HALOS FROM z = 0-8

We present a robust method to constrain average galaxy star formation rates (SFRs), star formation histories (SFHs), and the intracluster light (ICL) as a function of halo mass. Our results are consistent with observed galaxy stellar mass functions, specific star formation rates (SSFRs), and cosmic star formation rates (CSFRs) from z = 0 to z = 8. We consider the effects of a wide range of uncertainties on our results, including those affecting stellar masses, SFRs, and the halo mass function at the heart of our analysis. As they are relevant to our method, we also present new calibrations of the dark matter halo mass function, halo mass accretion histories, and halo-subhalo merger rates out to z = 8. We also provide new compilations of CSFRs and SSFRs; more recent measurements are now consistent with the buildup of the cosmic stellar mass density at all redshifts. Implications of our work include: halos near 10{sup 12} M{sub Sun} are the most efficient at forming stars at all redshifts, the baryon conversion efficiency of massive halos drops markedly after z {approx} 2.5 (consistent with theories of cold-mode accretion), the ICL for massive galaxies is expected to be significant out to at least z {approx} 1-1.5, and dwarf galaxies at low redshifts have higher stellar mass to halo mass ratios than previous expectations and form later than in most theoretical models. Finally, we provide new fitting formulae for SFHs that are more accurate than the standard declining tau model. Our approach places a wide variety of observations relating to the SFH of galaxies into a self-consistent framework based on the modern understanding of structure formation in {Lambda}CDM. Constraints on the stellar mass-halo mass relationship and SFRs are available for download online.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Stellar LOCI. III. Photometric metallicities for half million FGK stars of Stripe 82

We develop a method to estimate photometric metallicities by simultaneously fitting the dereddened colors u−g, g−r, r−i, and i−z from the SDSS with those predicted by the metallicity-dependent stellar loci. The method is tested with a spectroscopic sample of main-sequence stars in Stripe 82 selected from the SDSS DR9 and three open clusters. With 1% photometry, the method is capable of delivering photometric metallicities precise to about 0.05, 0.12, and 0.18 dex at metallicities of 0.0, −1.0, and −2.0, respectively, comparable to the precision achievable with low-resolution spectroscopy at a signal-to-noise ratio of 10. We apply this method to the re-calibrated Stripe 82 catalog and derive metallicities for about 0.5 million stars of colors 0.3<g−i<1.6 mag and distances between 0.3 and 18 kpc. Potential systematics in the metallicities thus derived, due to the contamination of giants and binaries, are investigated. Photometric distances are also calculated. About 91%, 72%, and 53% of the sample stars are brighter than r = 20.5, 19.5, and 18.5 mag, respectively. The median metallicity errors are around 0.19, 0.16, 0.11, and 0.085 dex for the whole sample, and for stars brighter than r = 20.5, 19.5, and 18.5 mag, respectively. The median distance errors are 8.8%, 8.4%, 7.7%, and 7.3% for the aforementioned four groups of stars, respectively. The data are publicly available. Potential applications of the data in studies of the distribution, (sub) structure, and chemistry of the Galactic stellar populations, are briefly discussed. The results will be presented in future papers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Muon track reconstruction in a segmented bolometric array using multi-objective optimization

Recent advances in segmented solid-state detector arrays for rare-event searches have allowed the technology to approach the ton-scale in detector mass and the scale of meters in size. Often focused around searches for neutrinoless double-beta decay or direct dark matter detection, such experiments also have the capability to search for exotic particles that leave track-like signatures across their volume. However, the segmented nature of such detector arrays often sets the spatial resolution and makes the problem of reconstructing track-like paths non-trivial. Here, in this paper, we present an algorithm that improves reconstruction of track-like events in segmented detectors using multi-objective optimization — a computational technique that optimizes more than one cost function at a time without specifying a quantitative weighting between them. Such a technique allows the reconstruction of tracks through a detector and the determination of path-lengths through individual elements. When combined with the reconstructed energy depositions in each element this allows for a calculation of the stopping power of track-like particles and opens the door to searches for particles with abnormal stopping power like monopoles or lightly-ionizing particles (LIPs). Results are presented which evaluate the precision of the reconstruction tools as they currently stand against Monte Carlo generated data. The algorithm is presented in the context of the CUORE experiment, but has applications to other segmented calorimeter detectors.

47 OTHER INSTRUMENTATION↗
DOE OSTI2017

Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials

We have implemented recently developed multiple-projector pseudopotentials into the plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudopotentials can yield smaller plane-wave cutoffs while maintaining or improving transferability. This reduces the computational cost of pw-AFQMC, increasing its reach to larger and more complicated systems. We discuss the use of nonlocal pseudopotentials in the separable Kleinman-Bylander form, and the implementation in pw-AFQMC of the multiple-projector optimized norm-conserving pseudopotential ONCVPSP of Hamann. The accuracy of the method is first demonstrated by equation-of-state calculations of the ionic insulator NaCl and more strongly correlated metal Cu. The method is then applied to calibrate the accuracy of density-functional theory (DFT) predictions of the phase stability of recently discovered high temperature and pressure superconducting sulfur hydride systems. We find that DFT results are in good agreement with pw-AFQMC, due to the near cancellation of electron-electron correlation effects between different structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗