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DOE OSTI2023

The Good, the Bad, and the Ugly: Pseudopotential Inconsistency Errors in Molecular Applications of Density Functional Theory

The pseudopotential (PP) approximation is one of the most common techniques in computational chemistry. Despite its long history, the development of custom PPs has not tracked with the explosion of different density functional approximations (DFAs). As a result, the use of PPs with exchange/correlation models for which they were not developed is widespread, although this practice is known to be theoretically unsound. The extent of PP inconsistency errors (PPIEs) associated with this practice has not been systematically explored across the types of energy differences commonly evaluated in chemical applications. Here, we evaluate PPIEs for a number of PPs and DFAs across 196 chemically relevant systems of both transition-metal and main-group elements, as represented by the W4-11, TMC34, and S22 data sets. Near the complete basis set limit, these PPs are found to cleanly approach all-electron (AE) results for noncovalent interactions but introduce root-mean-squared errors (RMSEs) upwards of 15 kcal mol –1 into predictions of covalent bond energies for a number of popular DFAs. We achieve significant improvements through the use of empirical atom- and DFA-specific PP corrections, indicating considerable systematicity of the PPIEs. The results of this work have implications for chemical modeling in both molecular contexts and for DFA design, which we discuss.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Accuracy of Real-time Couch Tracking During 3-dimensional Conformal Radiation Therapy, Intensity Modulated Radiation Therapy, and Volumetric Modulated Arc Therapy for Prostate Cancer

Purpose: To evaluate the accuracy of real-time couch tracking for prostate cancer. Methods and Materials: Intrafractional motion trajectories of 15 prostate cancer patients were the basis for this phantom study; prostate motion had been monitored with the Calypso System. An industrial robot moved a phantom along these trajectories, motion was detected via an infrared camera system, and the robotic HexaPOD couch was used for real-time counter-steering. Residual phantom motion during real-time tracking was measured with the infrared camera system. Film dosimetry was performed during delivery of 3-dimensional conformal radiation therapy (3D-CRT), step-and-shoot intensity modulated radiation therapy (IMRT), and volumetric modulated arc therapy (VMAT). Results: Motion of the prostate was largest in the anterior-posterior direction, with systematic ( N-Ary-Summation ) and random ({sigma}) errors of 2.3 mm and 2.9 mm, respectively; the prostate was outside a threshold of 5 mm (3D vector) for 25.0%{+-}19.8% of treatment time. Real-time tracking reduced prostate motion to N-Ary-Summation =0.01 mm and {sigma} = 0.55 mm in the anterior-posterior direction; the prostate remained within a 1-mm and 5-mm threshold for 93.9%{+-}4.6% and 99.7%{+-}0.4% of the time, respectively. Without real-time tracking, pass rates based on a {gamma} index of 2%/2 mm in film dosimetry ranged between 66% and 72% for 3D-CRT, IMRT, and VMAT, on average. Real-time tracking increased pass rates to minimum 98% on average for 3D-CRT, IMRT, and VMAT. Conclusions: Real-time couch tracking resulted in submillimeter accuracy for prostate cancer, which transferred into high dosimetric accuracy independently of whether 3D-CRT, IMRT, or VMAT was used.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2023

Fusion of Multiple Models for Improving Gross Primary Production Estimation With Eddy Covariance Data Based on Machine Learning

Abstract Terrestrial gross primary production (GPP) represents the magnitude of CO 2 uptake through vegetation photosynthesis, and is a key variable for carbon cycles between the biosphere and atmosphere. Light use efficiency (LUE) models have been widely used to estimate GPP for its physiological mechanisms and availability of data acquisition and implementation, yet each individual GPP model has exhibited large uncertainties due to input errors and model structure, and further studies of systematic validation, comparison, and fusion of those models with eddy covariance (EC) site data across diverse ecosystem types are still needed in order to further improve GPP estimation. We here compared and fused five GPP models (VPM, EC‐LUE, GOL‐PEM, CHJ, and C‐Fix) across eight ecosystems based on FLUXNET2015 data set using the ensemble methods of Bayesian Model Averaging (BMA), Support Vector Machine (SVM), and Random Forest (RF) separately. Our results showed that for individual models, EC‐LUE gave a better performance to capture interannual variability of GPP than other models, followed by VPM and GLO‐PEM, while CHJ and C‐Fix were more limited in their estimation performance. We found RF and SVM were superior to BMA on merging individual models at various plant functional types (PFTs) and at the scale of individual sites. On the basis of individual models, the fusion methods of BMA, SVM, and RF were examined by a five‐fold cross validation for each ecosystem type, and each method successfully improved the average accuracy of estimation by 8%, 18%, and 19%, respectively.

Environmental Sciences & Ecology↗

DOE OSTI2014

InGaAs tunnel diodes for the calibration of semi-classical and quantum mechanical band-to-band tunneling models

Promising predictions are made for III-V tunnel-field-effect transistor (FET), but there is still uncertainty on the parameters used in the band-to-band tunneling models. Therefore, two simulators are calibrated in this paper; the first one uses a semi-classical tunneling model based on Kane's formalism, and the second one is a quantum mechanical simulator implemented with an envelope function formalism. The calibration is done for In{sub 0.53}Ga{sub 0.47}As using several p+/intrinsic/n+ diodes with different intrinsic region thicknesses. The dopant profile is determined by SIMS and capacitance-voltage measurements. Error bars are used based on statistical and systematic uncertainties in the measurement techniques. The obtained parameters are in close agreement with theoretically predicted values and validate the semi-classical and quantum mechanical models. Finally, the models are applied to predict the input characteristics of In{sub 0.53}Ga{sub 0.47}As n- and p-lineTFET, with the n-lineTFET showing competitive performance compared to MOSFET.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2013

INVESTIGATION OF SYSTEMATIC EFFECTS IN KEPLER DATA: SEASONAL VARIATIONS IN THE LIGHT CURVE OF HAT-P-7b

With years of Kepler data currently available, the measurement of variations in planetary transit depths over time can now be attempted. To do so, it is of primary importance to understand which systematic effects may affect the measurement of transits. We aim to measure the stability of Kepler measurements over years of observations. We present a study of the depth of about 500 transit events of the Hot Jupiter HAT-P-7b, using 14 quarters (Q0-Q13) of data from the Kepler satellite. We find a systematic variation in the depth of the primary transit, related to quarters of data and recurring yearly. These seasonal variations are about 1%. Within seasons, we find no evidence for trends. We speculate that the cause of the seasonal variations could be unknown field crowding or instrumental artifacts. Our results show that care must be taken when combining transits throughout different quarters of Kepler data. Measuring the relative planetary radius of HAT-P-7b without taking these systematic effects into account leads to unrealistically low error estimates. This effect could be present in all Kepler targets. If so, relative radius measurements of all Hot Jupiters to a precision much better than 1% are unrealistic.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Correcting systematic bias and instrument measurement drift with mzRefinery

Systematic bias in mass measurement adversely affects data quality and negates the advantages of high precision instruments. We introduce the mzRefinery tool into the ProteoWizard package for calibration of mass spectrometry data files. Using confident peptide spectrum matches, three different calibration methods are explored and the optimal transform function is chosen. After calibration, systematic bias is removed and the mass measurement errors are centered at zero ppm. Because it is part of the ProteoWizard package, mzRefinery can read and write a wide variety of file formats. In conclusion, we report on availability; the mzRefinery tool is part of msConvert, available with the ProteoWizard open source package at http://proteowizard.sourceforge.net/

47 OTHER INSTRUMENTATION↗

DOE OSTI2021

Antiferromagnetic character of the quantum phase transition in the Hubbard model on the honeycomb lattice

In this work we provide a unified, comprehensive treatment of all operators that contribute to the antiferromagnetic, ferromagnetic, and charge-density-wave structure factors and order parameters of the hexagonal Hubbard Model. We use the Hybrid Monte Carlo algorithm to perform a systematic, carefully controlled analysis in the temporal Trotter error and of the thermodynamic limit. We expect our findings to improve the consistency of Monte Carlo determinations of critical exponents. We perform a data collapse analysis and determine the critical exponent β = 0.898 (37) for the semimetal-Mott insulator transition in the hexagonal Hubbard Model. Our methods are applicable to a wide range of lattice theories of strongly correlated electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Perturbation theory models for LSST-era galaxy clustering: Tests with subpercent mock catalog measurements in Fourier and configuration space

Here, we analyze the clustering of galaxies using the z = 1.006 snapshot of the CosmoDC2 simulation, a high-fidelity synthetic galaxy catalog designed to validate analysis methods for the Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST). We present sub-percent measurements of the galaxy auto-correlation and galaxy-dark matter cross correlations in Fourier space and configuration space for a magnitude-limited galaxy sample. At these levels of precision, the statistical errors of the measurement are comparable to the systematic effects present in the simulation and measurement procedure; nevertheless, using a hybrid-PT model, we are able to model non-linear galaxy bias with 0.5% precision up to scales of k max = 0.5 h/Mpc and r min = 4 Mpc/h. While the linear bias parameter is measured with 0.01% precision, other bias parameters are determined with considerably weaker constraints and sometimes bimodal posterior distributions. We compare our fiducial model with lower dimensional models where the higher-order bias parameters are fixed at their co-evolution values and find that leaving these parameters free provides significant improvements in our ability to model small scale information. We also compare bias parameters for galaxy samples defined using different magnitude bands and find agreement between samples containing equal numbers of galaxies. Finally, we compare bias parameters between Fourier space and configuration space and find moderate to significant tension between the two approaches. Although our model is often unable to fit the CosmoDC2 galaxy samples within the 0.1% precision of our measurements, our results suggest that the hybrid-PT model used in this analysis is capable of modeling non-linear galaxy bias within the percent level precision needed for upcoming galaxy surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2013

Study of exclusive B → X u ℓ ν decays and extraction of | V u b | using full reconstruction tagging at the Belle experiment

Here, we report the results of a study of the exclusive semileptonic decays B - → π 0 ℓ - ν ¯ ℓ , B ¯ 0 → π + ℓ - ν ¯ ℓ , B - → ρ 0 ℓ - ν ¯ ℓ , B ¯ 0 → ρ + ℓ - ν ¯ ℓ and B - → ω ℓ - ν ¯ ℓ , where ℓ represents an electron or a muon. The events are tagged by fully reconstructing a second B meson in the event in a hadronic decay mode. The measured branching fractions are B ( B - → π 0 ℓ - ν ¯ ℓ ) = ( 0.80 ± 0.08 ± 0.04 ) × 10 - 4 , B ( B ¯ 0 → π + ℓ - ν ¯ ℓ ) = ( 1.49 ± 0.09 ± 0.07 ) × 10 - 4 , B ( B - → ρ 0 ℓ - ν ¯ ℓ ) = ( 1.83 ± 0.10 ± 0.10 ) × 10 - 4 , B ( B ¯ 0 → ρ + ℓ - ν ¯ ℓ ) = ( 3.22 ± 0.27 ± 0.24 ) × 10 - 4 , and B ( B - → ω ℓ - ν ¯ ℓ ) = ( 1.07 ± 0.16 ± 0.07 ) × 10 - 4 , where the first error is statistical and the second one is systematic. The obtained branching fractions are inclusive of soft photon emission. Furthermore, we determine the branching fractions as a function of the 4-momentum transfer squared to the leptonic system q 2 = ( p ℓ + p ν ) 2 , where p ℓ and p ν are the lepton and neutrino 4-momenta, respectively. Using the pion modes, a recent light cone sum rule calculation, lattice QCD results and a model-independent description of the hadronic form factor, a value of the Cabibbo-Kobayashi-Maskawa matrix element | V u b | = ( 3.52 ± 0.29 ) × 10 - 3 is extracted. A structure in the two-pion invariant mass distribution near 1.3 GeV / c 2 , which might be dominated by the decay B - → f 2 ( 1270 ) ℓ - ν ¯ ℓ , f 2 → π + π - , is seen. These results are obtained from a 711 fb - 1 data sample that contains 772 × 10 6 B B ¯ pairs, collected near the Υ ( 4 S ) resonance with the Belle detector at the KEKB asymmetric-energy e + e - collider.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

Low Mass WIMP Searches with a Neutrino Experiment: A Proposal for Further MiniBooNE Running

MiniBooNE has been designed to search for neutrino oscillations at the LSND mass scale. Running since 2002 in both neutrino and antineutrino mode, MiniBooNE has successfully accomplished these primary goals and produced evidence that supports the claims of LSND oscillations. Being a one detector oscillations experiment, its systematic uncertainties now nearly dominate the total measurement error, therefore, more statistics in either neutrino or antineutrino mode do not significantly add new information to the question of oscillations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2016

The detached eclipsing binary KV 29 and the age of the open cluster M11

We present an extensive set of photometry and radial velocities for the detached eclipsing binary KV 29 in the intermediate-aged open cluster M11 (NGC 6705). Spectroscopy shows that the system is double lined, and all available evidence (proper motion, photometry, and position on the color–magnitude diagram) indicates that it is a member of the cluster. We find the period of the binary to be 4.64276 ± 0.00001 days. We find masses 3.604{sub −0.011}{sup +0.002}M{sub ⊙} and 1.837{sub −0.006}{sup +0.001}M{sub ⊙} and radii 5.392{sub −0.035}{sup +0.018}R{sub ⊙} and 1.656{sub −0.044}{sup +0.007}R{sub ⊙} for the primary and secondary stars, respectively. Because the primary star in the binary is rapidly evolving and is brighter than the cluster turnoff in a color–magnitude diagram, the measurement of its mass leads to a strong constraint on the cluster age. We find the age of M11 to be 222{sub −3}{sup +2}±15 Myr, where the quoted uncertainties come from statistical errors in the calculated masses and radii, and systematic uncertainties due to the ambiguity of the metallicity of the open cluster and variations within the isochrone models concerning heavy elements and convective overshooting.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Near-IR Transmission Spectrum of HAT-P-32b using HST/WFC3

We report here the analysis of the near-infrared transit spectrum of the hot Jupiter HAT-P-32b, which was recorded with the Wide Field Camera 3 (WFC3) on board the Hubble Space Telescope. HAT-P-32b is one of the most inflated exoplanets discovered, making it an excellent candidate for transit spectroscopic measurements. To obtain the transit spectrum, we have adopted different analysis methods, both parametric and non-parametric (Independent Component Analysis, ICA), and compared the results. The final spectra are all consistent within 0.5σ. The uncertainties obtained with ICA are larger than those obtained with the parametric method by a factor of ∼1.6–1.8. This difference is the trade-off for higher objectivity due to the lack of any assumption about the instrument systematics compared to the parametric approach. The ICA error bars are therefore worst-case estimates. To interpret the spectrum of HAT-P-32b we used T-REx, our fully Bayesian spectral retrieval code. As for other hot Jupiters, the results are consistent with the presence of water vapor (logH{sub 2}O=−3.45{sub −1.65}{sup +1.83}), clouds (top pressure between 5.16 and 1.73 bar). Spectroscopic data over a broader wavelength range are needed to de-correlate the mixing ratio of water vapor from clouds and identify other possible molecular species in the atmosphere of HAT-P-32b.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2017

Non-negative Matrix Factorization for Self-calibration of Photometric Redshift Scatter in Weak-lensing Surveys

Photo- z error is one of the major sources of systematics degrading the accuracy of weak-lensing cosmological inferences. Zhang et al. proposed a self-calibration method combining galaxy–galaxy correlations and galaxy–shear correlations between different photo- z bins. Fisher matrix analysis shows that it can determine the rate of photo- z outliers at a level of 0.01%–1% merely using photometric data and do not rely on any prior knowledge. In this paper, we develop a new algorithm to implement this method by solving a constrained nonlinear optimization problem arising in the self-calibration process. Based on the techniques of fixed-point iteration and non-negative matrix factorization, the proposed algorithm can efficiently and robustly reconstruct the scattering probabilities between the true- z and photo- z bins. The algorithm has been tested extensively by applying it to mock data from simulated stage IV weak-lensing projects. We find that the algorithm provides a successful recovery of the scatter rates at the level of 0.01%–1%, and the true mean redshifts of photo- z bins at the level of 0.001, which may satisfy the requirements in future lensing surveys.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2011

Evidence for Direct CP Violation in the Measurement of the Cabibbo-Kobayashi-Maskawa Angle gamma with B-+ to D() K()-+ Decays

We report the measurement of the Cabibbo-Kobayashi-Maskawa CP-violating angle {gamma} through a Dalitz plot analysis of neutral D meson decays to K{sub S}{sup 0}{pi}{sup +}{pi}{sup -} and K{sub S}{sup 0} K{sup +}K{sup -} produced in the processes B{sup {-+}} {yields} DK{sup {-+}}, B{sup {-+}} {yields} D* K{sup {-+}} with D* {yields} D{pi}{sup 0}, D{gamma}, and B{sup {-+}} {yields} DK*{sup {-+}} with K*{sup {-+}} {yields} K{sub S}{sup 0}{pi}{sup {-+}}, using 468 million B{bar B} pairs collected by the BABAR detector at the PEP-II asymmetric-energy e{sup +}e{sup -} collider at SLAC. We measure {gamma} = (68 {+-} 14 {+-} 4 {+-} 3){sup o} (modulo 180{sup o}), where the first error is statistical, the second is the experimental systematic uncertainty and the third reflects the uncertainty in the description of the neutral D decay amplitudes. This result is inconsistent with {gamma} = 0 (no direct CP violation) with a significance of 3.5 standard deviations.

43 PARTICLE ACCELERATORS↗

DOE OSTI2020

Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond

While Diffusion Monte Carlo (DMC) is in principle an exact stochastic method for ab initio electronic structure calculations, in practice, the fermionic sign problem necessitates the use of the fixed-node approximation and trial wavefunctions with approximate nodes (or zeros). This approximation introduces a variational error in the energy that potentially can be tested and systematically improved. Here, we present a computational method that produces trial wavefunctions with systematically improvable nodes for DMC calculations of periodic solids. These trial wavefunctions are efficiently generated with the configuration interaction using a perturbative selection made iteratively (CIPSI) method. A simple protocol in which both exact and approximate results for finite supercells are used to extrapolate to the thermodynamic limit is introduced. This approach is illustrated in the case of the carbon diamond using Slater–Jastrow trial wavefunctions including up to one million Slater determinants. Fixed-node DMC energies obtained with such large expansions are much improved, and the fixed-node error is found to decrease monotonically and smoothly as a function of the number of determinants in the trial wavefunction, a property opening the way to a better control of this error. The cohesive energy extrapolated to the thermodynamic limit is in close agreement with the estimated experimental value. Interestingly, this is also the case at the single-determinant level, thus, indicating a very good error cancellation in carbon diamond between the bulk and atomic total fixed-node energies when using single-determinant nodes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Comparing the DES-SN5YR and Pantheon+ SN cosmology analyses: investigation based on ‘evolving dark energy or supernovae systematics’?

Recent cosmological analyses measuring distances of type Ia supernovae (SNe Ia) and baryon acoustic oscillations (BAO) have all given similar hints at time-evolving dark energy. To examine whether underestimated SN Ia systematics might be driving these results, Efstathiou (2025) compared overlapping SN events between Pantheon+ and DES-SN5YR (20 per cent SNe are in common), and reported evidence for an $\sim$0.04 mag offset between the low- and high-redshift distance measurements of this subsample of events. If this offset is arbitrarily subtracted from the entire DES-SN5YR sample, the preference for evolving dark energy is reduced. In this paper, we show that this offset is mostly due to different corrections for Malmquist bias between the two samples; therefore, an object-to-object comparison can be misleading. Malmquist bias corrections differ between the two analyses for several reasons. First, DES-SN5YR used an improved model of SN Ia luminosity scatter compared to Pantheon+ but the associated scatter-model uncertainties are included in the error budget. Secondly, improvements in host mass estimates in DES-SN5YR also affected SN standardized magnitudes and their bias corrections. Thirdly, and most importantly, the selection functions of the two compilations are significantly different, hence the inferred Malmquist bias corrections. Even if the original scatter model and host properties from Pantheon+ are used instead, the evidence for evolving dark energy from CMB, DESI BAO Year 1 and DES-SN5YR is only reduced from 3.9$\sigma$ to 3.3$\sigma$, consistent with the error budget. Finally, in this investigation, we identify an underestimated systematic uncertainty related to host galaxy property uncertainties, which could increase the final DES-SN5YR error budget by 3 per cent. In conclusion, we confirm the validity of the published DES-SN5YR results.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Characterizing Impacts of Storage Faults on HPC Applications: A methodology and insights

In recent years, the increasing complexity in scientific simulations and emerging demands for training heavy artificial intelligence models require massive and fast data accesses, which urges high-performance computing (HPC) platforms to equip with more advanced storage infrastructures such as solid-state disks (SSDs). While SSDs offer high-performance I/O, it remains unclear about the reliability challenges faced by the HPC applications under the SSD-related failures, in particular, failures resulting in data corruptions. The goal of this paper is to understand the impact of SSD-related data corruptions on the behaviors of complex HPC applications. To this end, we propose FFIS, a FUSE-based fault injection framework that systematically introduces storage faults into the application layer to model the errors originated from SSDs. FFIS is able to plant different I/O related faults into the data returned from underlying file systems, which also enables the investigation on the error resilience characteristics of the scientific file format for the first time. We demonstrate the use of FFIS with three representative real HPC applications, show how each application reacts to the data corruptions, and provide insights on the error resilience of the widely-adopted HDF5 file format for the HPC applications.

Fang, Bo↗

DOE OSTI2011

DETECTION OF THE PULSAR WIND NEBULA HESS J1825-137 WITH THE FERMI LARGE AREA TELESCOPE

We announce the discovery of 1-100 GeV gamma-ray emission from the archetypal TeV pulsar wind nebula (PWN) HESS J1825-137 using 20 months of survey data from the Fermi-Large Area Telescope (LAT). The gamma-ray emission detected by the LAT is significantly spatially extended, with a best-fit rms extension of {sigma} = 0.{sup 0}56 {+-} 0.{sup 0}07 for an assumed Gaussian model. The 1-100 GeV LAT spectrum of this source is well described by a power law with a spectral index of 1.38 {+-} 0.12 {+-} 0.16 and an integral flux above 1 GeV of (6.50 {+-} 0.21 {+-} 3.90) x 10{sup -9} cm{sup -2} s{sup -1}. The first errors represent the statistical errors on the fit parameters, while the second ones are the systematic uncertainties. Detailed morphological and spectral analyses bring new constraints on the energetics and magnetic field of the PWN system. The spatial extent and hard spectrum of the GeV emission are consistent with the picture of an inverse Compton origin of the GeV-TeV emission in a cooling-limited nebula powered by the pulsar PSR J1826-1334.

79 ASTRONOMY AND ASTROPHYSICS↗