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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Variational structure of Luttinger–Ward formalism and bold diagrammatic expansion for Euclidean lattice field theory

Significance Many-body perturbation theory is one of the pillars of quantum many-body physics and has been used extensively to predict ground-state and excited-state electronic properties of real materials in the past few decades. Nonetheless, few practically used methods in many-body perturbation theory have been justified on a rigorous basis. We present a variational formalism that can be used for the rigorous study of a number of many-body perturbation methods in Euclidean lattice field theory. In particular, this perspective allows us to justify the widely used bold Feynman diagrammatic expansion, without relying on formal arguments such as partial resummation of Feynman diagrams to infinite order.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Computationally efficient zero-noise extrapolation for quantum-gate-error mitigation

Zero noise extrapolation (ZNE) is a widely used technique for gate error mitigation on near term quantum computers because it can be implemented in software and does not require knowledge of the quantum computer noise parameters. Traditional ZNE requires a significant resource overhead in terms of quantum operations. A recent proposal using a targeted (or random) instead of fixed identity insertion method (riim versus fiim) requires significantly fewer quantum gates for the same formal precision. We start by showing that riim can allow for ZNE to be deployed on deeper circuits than fiim but requires many more measurements to maintain the same statistical uncertainty. We develop two extensions to fiim and riim. The List Identity Insertion Method (liim) allows to mitigate the error from certain cnot gates, typically those with the largest error. Set Identity Insertion Method (siim) naturally interpolates between the measurement-efficient fiim and the gate-efficient riim allowing to trade off fewer cnot gates for more measurements. Finally, we investigate a way to boost the number of measurements, namely to run ZNE in parallel, utilizing as many quantum devices as are available. We explore the performance of riim in a parallel setting where there is a non-trivial spread in noise across sets of qubits within or across quantum computers.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

We extended the fragment molecular orbital (FMO) method interfaced with density functional theory (DFT) into spin unrestricted formalism (UDFT) and developed energy gradients for the ground state and single point excited state energies based on time-dependent DFT. The accuracy of FMO is evaluated in comparison to the full calculations without fragmentation. Electronic excitations in solvated organic radicals and in the blue copper protein, plastocyanin (PDB code: 1BXV), are reported. The contributions of solvent molecules to the electronic excitations are analyzed in terms of the fragment polarization and quantum effects such as interfragment charge transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Reliable density functional calculations for the electronic structure of thermoelectric material ZnSb

In this paper, we present the results of systematic test calculations for the electronic structure of thermoelectric material ZnSb using a first-principles full-potential all electron computational method. We used a linear combination of atomic orbitals (LACO) formalism, based on density functional theory (DFT). The exchange-correlation interaction potential of the many electron system was described by using a generalized gradient approximation (GGA). We compared the calculated indirect and direct band gaps as well as the effective masses of holes and electrons in ZnSb with experimental measurement results. The calculated indirect band gap of ZnSb is 0.56 eV, which agrees very well with the experimentally measured values of 0.50 eV ~ 0.61 eV. The calculated direct band gap at X point is 0.89 eV. The calculated effective masses of electrons and holes in ZnSb also agree with experimental data. The systematical test calculations as well as the comparisons of the calculated results with experimental measurements show that the obtained electronic structure of ZnSb would be reliable. We did not observe a major deficiency of the first-principles DFT calculation for the electronic structure of ZnSb, using full-potential all electron LACO method. The reported electronic structure of single crystal ZnSb from this work may provide a fundamental knowledge base for further research and applications for this important thermoelectric material.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Advances in Quantum Defect Embedding Theory

Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with strongly correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators. Although the QDET approach has been successful in predicting the electronic properties of several point defects, several limitations of the method remain. Here, in this work, we propose multiple advances to the QDET formalism. We derive a doublecounting correction that consistently treats the frequency dependence of the screened Coulomb interaction, and we illustrate the effect of including unoccupied orbitals in the active space. In addition, we propose a method to describe hybridization effects between the active space and the environment, and we compare the results of several impurity solvers, providing further insights into improving the reliability and applicability of the method. We present results for defects in diamond and for molecular qubits, including a detailed comparison with experiments.

Chen, Siyuan [University of Chicago, IL (United St↗
DOE OSTI2018

Atmospheric River Tracking Method Intercomparison Project (ARTMIP): Report of the Second ARTMIP Workshop

Atmospheric rivers (ARs) have for the last decade been broadly recognized for their global and regional significance in mediating energy and water cycles. As a distinct large-scale circulation feature, ARs can be characterized by long, narrow bands of atmospheric moisture transport from the tropics to higher latitudes. They are both an important source of water supply to coastal regions as well as a hazard because of their predisposition to increase flood risk. However, predicting ARs poses a significant challenge to the scientific community, as they exhibit large variability from subseasonal-to-interannual time scales. On multi-decadal and longer time scales, it is unclear how the frequency and intensity of ARs will change with a warming climate. Hence ARs play a significant role in understanding predictability of water cycle variability and extremes as well as becoming a factor in assessing risks to future infrastructures. There is a large body of literature that has explored ARs from both global and regional perspectives and from timescales spanning hourly to centennial. Despite significant progress in understanding ARs, significant gaps remain, e.g., in characterizing the dynamical and thermodynamical processes associated with ARs, improving predictions of ARs at weather and subseasonal-to-seasonal timescales, and understanding and quantifying the impacts of ARs on the design and management of built infrastructures. Furthermore, the consensus definition of ARs remains essentially qualitative, and investigators have had to rely on heuristic definitions of ARs for quantitative studies. In the First Atmospheric River Tracking Method Intercomparison Project (ARTMIP) workshop held in May 2017, it was recognized that (1) there are many heuristic AR tracking algorithms employed in the literature, (2) our quantitative—and possibly qualitative— understanding of ARs and their impacts may depend on the details of the algorithm used, (3) no data set yet exists to systematically explore the impact of AR tracking algorithm choice on scientific results, and (4) the broader scientific community therefore lacks any formal guidance on the advantages and disadvantages of different AR tracking methods. The First ARTMIP workshop defined and launched a multi-tiered intercomparison experiment designed to fill this community need. The first tier of ARTMIP was aimed at understanding the impact of AR algorithms on quantitative baseline statistics and characteristics of ARs, and the second tier includes sensitivity studies designed around specific science questions, such as reanalysis uncertainty and influences associated with climate change. The Second ARTMIP workshop was convened on April 23-24, 2018, as a two-day event, and following the completion of Tier 1 of the ARTMIP effort: an experiment in which most existing AR tracking algorithms were run on a standardized data set of reanalyzed weather conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2017

Massive Associative K-biclustering (MAK) v1.0

Massive Associative K-biclustering (MAK) is a method to address the key limitations in other biclustering approaches. In a formal evaluation against new simulated data sets with more realistic properties MAK improves recovery of biclusters exhibiting common behavior across conditions, with the highest F1 scores, a measure of a test's accuracy, and lowest false positive rates, the probability of falsely rejecting the null hypothesis, compared to established methods. The developers show how MAK can be applied to a popular data set from Saccharomyces cerevisiae to uncover new properties not captured by other methods. MAK biclusters showed increased statistical enrichments for known regulatory associations and gene functions, including for nearly 30% of the novel MAK biclusters not found by other methods. Compared to other methods, MAK results had at least two-fold higher coverage of differential expression in the overall dataset, an overlapping bicluster network with distinct modules for protein expression and energy metabolism, and biologically relevant overlapping biclusters including cases of combinatorial regulation. MAK is suited for large datasets with many potentially noisy and overlapping patterns of varying sizes.

JOACHIMIAK, MARCIN↗
DOE OSTI2025

Deep Koopman operators for causal discovery

Causal discovery aims to identify cause-effect mechanisms for better scientific understanding, explainable decision-making, and more accurate modeling. Standard statistical frameworks, such as Granger causality, lack the ability to quantify causal relationships in nonlinear dynamics due to the presence of complex feedback mechanisms, timescale mixing, and nonstationarity. Thus, applying these methods to study causal dynamics in real-world systems, such as the Earth, is a major challenge. Addressing this shortcoming, we leverage deep learning and a Koopman operator-theoretic formalism to present a class of causal discovery algorithms. Kausal uses deep Koopman operator methods to approximate nonlinear dynamics in a linearized vector space in which traditional causal inference methods such as Granger causality can be more easily applied. Our idealized experiments demonstrate Kausal’s superior ability in discovering and characterizing causal signals compared to existing deep learning and non-deep learning state-of-the-art approaches. Finally, the successful identification of major El Niño and La Niña events in observations showcases Kausal’s skill to handle real-world applications.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

TH-CD-BRA-03: Direct Measurement of Magnetic Field Correction Factors, KQB, for Application in Future Codes of Practice for Reference Dosimetry

Purpose: With an MR-linac, radiation is delivered in the presence of a magnetic field. Modifications in the codes of practice (CoPs) for reference dosimetry are required to incorporate the effect of the magnetic field. Methods: In most CoPs the absorbed dose is determined using the well-known kQ formalism as the product of the calibration coefficient, the corrected electrometer reading and kQ, to account for the difference in beam quality. To keep a similar formalism a single correction factor is introduced which replaces kQ, and which corrects for beam quality and B-field, kQ,B. In this study we propose a method to determine kQ,B under reference conditions in the MRLinac without using a primary standard, as the product of:- the ratio between detector readings without and with B-field (kB),- the ratio between doses in the point of measurement with and without B-field (rho),- kQ in the absence of the B-field in the MRLinac beam (kQmrl0,Q0),The ratio of the readings, which covers the change in detector reading due to the different electron trajectories in the detector, was measured with a waterproof ionization chamber (IBA-FC65g) in a water phantom in the MRLinac without and with B-field. The change in dose-to-water in the point of measurement due to the B-field was determined with a Monte Carlo based TPS. Results: For the presented approach, the measured ratio of readings is 0.956, the calculated ratio of doses in the point of measurement is 0.995. Based on TPR20,10 measurements kQ was calculated as 0.989 using NCS-18. This yields a value of 0.9408 for kQ,B. Conclusion: The presented approach to determine kQ,B agrees with a method based on primary standards within 0.4% with an uncertainty of 1% (1 std.uncert). It differs from a similar approach using a PMMA-phantom and an NE2571 chamber with 1.3%.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2015

Auxiliary matrix formalism for interaction representation transformations, optimal control, and spin relaxation theories

Auxiliary matrix exponential method is used to derive simple and numerically efficient general expressions for the following, historically rather cumbersome, and hard to compute, theoretical methods: (1) average Hamiltonian theory following interaction representation transformations; (2) Bloch-Redfield-Wangsness theory of nuclear and electron relaxation; (3) gradient ascent pulse engineering version of quantum optimal control theory. In the context of spin dynamics, the auxiliary matrix exponential method is more efficient than methods based on matrix factorizations and also exhibits more favourable complexity scaling with the dimension of the Hamiltonian matrix.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Four‐Electron Oxidative Addition of an N=N Double Bond at a Chromium Metallocyclopropene**

Abstract This report describes the synthesis of a pseudo‐tetrahedral chromium alkyne complex supported by a bidentate phosphinimide ligand and its reactivity with an azobenzene derivative. Characterization of the former by structural and computational methods reveals an unprecedented extent of alkyne activation by a formal chromium(II) center, suggesting that this complex is best described as a chromium(IV)‐metallocyclopropene. Exposure of this compound to 4,4′‐difluoroazobenzene results in the formation of a chromium(VI) diimido complex, which constitutes a rare 4‐electron oxidative addition of an N=N double bond. The isolation of a chromium(IV)‐hydrazido intermediate enabled mechanistic investigations of this challenging bond cleavage process. This work substantiates the notion that terminal phosphinimide ligands can engender first‐row transition metal ions with exceptional reactivity.

Chemistry↗
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 OSTI2014

Electron ionization of open/closed chain isocarbonic molecules relevant in plasma processing: Theoretical cross sections

In this paper, we report theoretical electron impact ionization cross sections from threshold to 2000 eV for isocarbonic open chain molecules C{sub 4}H{sub 6}, C{sub 4}H{sub 8}, C{sub 4}F{sub 6} including their isomers, and closed chain molecules c-C{sub 4}H{sub 8} and c-C{sub 4}F{sub 8}. Theoretical formalism employed presently, viz., Complex Scattering Potential-ionization contribution method has been used successfully for a variety of polyatomic molecules. The present ionization calculations are very important since results available for the studied targets are either scarce or none. Our work affords comparison of C{sub 4} containing hydrocarbon versus fluorocarbon molecules. Comparisons of the present ionization cross sections are made wherever possible, and new ionization data are also presented.

2-METHYLPROPENE↗
DOE OSTI2023

Validation of semi-analytical, semi-empirical covariance matrices for two-point correlation function for early DESI data

ABSTRACT We present an extended validation of semi-analytical, semi-empirical covariance matrices for the two-point correlation function (2PCF) on simulated catalogs representative of luminous red galaxies (LRGs) data collected during the initial 2 months of operations of the Stage-IV ground-based Dark Energy Spectroscopic Instrument (DESI). We run the pipeline on multiple effective Zel’dovich (EZ) mock galaxy catalogs with the corresponding cuts applied and compare the results with the mock sample covariance to assess the accuracy and its fluctuations. We propose an extension of the previously developed formalism for catalogs processed with standard reconstruction algorithms. We consider methods for comparing covariance matrices in detail, highlighting their interpretation and statistical properties caused by sample variance, in particular, non-trivial expectation values of certain metrics even when the external covariance estimate is perfect. With improved mocks and validation techniques, we confirm a good agreement between our predictions and sample covariance. This allows one to generate covariance matrices for comparable data sets without the need to create numerous mock galaxy catalogs with matching clustering, only requiring 2PCF measurements from the data itself. The code used in this paper is publicly available at https://github.com/oliverphilcox/RascalC.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SU-F-BRD-15: Quality Correction Factors in Scanned Or Broad Proton Therapy Beams Are Indistinguishable

Purpose: The IAEA TRS-398 code of practice details the reference conditions for reference dosimetry of proton beams using ionization chambers and the required beam quality correction factors (kQ). Pencil beam scanning (PBS) requires multiple spots to reproduce the reference conditions. The objective is to demonstrate, using Monte Carlo (MC) calculations, that kQ factors for broad beams can be used for scanned beams under the same reference conditions with no significant additional uncertainty. We consider hereafter the general Alfonso formalism (Alfonso et al, 2008) for non-standard beam. Methods: To approach the reference conditions and the associated dose distributions, PBS must combine many pencil beams with range modulation and shaping techniques different than those used in passive systems (broad beams). This might lead to a different energy spectrum at the measurement point. In order to evaluate the impact of these differences on kQ factors, ion chamber responses are computed with MC (Geant4 9.6) in a dedicated scanned pencil beam (Q-pcsr) producing a 10×10cm2 composite field with a flat dose distribution from 10 to 16 cm depth. Ion chamber responses are also computed by MC in a broad beam with quality Q-ds (double scattering). The dose distribution of Q -pcsr matches the dose distribution of Q-ds. k-(Q-pcsr,Q-ds) is computed for a 2×2×0.2cm{sup 3} idealized air cavity and a realistic plane-parallel ion chamber (IC). Results: Under reference conditions, quality correction factors for a scanned composite field versus a broad beam are the same for air cavity dose response, k-(Q-pcsr,Q-ds) =1.001±0.001 and for a Roos IC, k-(Q-pcsr,Q-ds) =0.999±0.005. Conclusion: Quality correction factors for ion chamber response in scanned and broad proton therapy beams are identical under reference conditions within the calculation uncertainties. The results indicate that quality correction factors published in IAEA TRS-398 can be used for scanned beams in the SOBP of a high-energy proton beam. Jefferson Sorriaux is financed by the Walloon Region under the convention 1217662. Jefferson Sorriaux is sponsored by a public-private partnership IBA - Walloon Region.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

The challenges of theory-software translation

Background: Software is now ubiquitous within research. In addition to the general challenges common to all software development projects, research software must also represent, manipulate, and provide data for complex theoretical constructs. Ensuring this process of theory-software translation is robust is essential to maintaining the integrity of the science resulting from it, and yet there has been little formal recognition or exploration of the challenges associated with it. Methods: We thematically analyse the outputs of the discussion sessions at the Theory-Software Translation Workshop 2019, where academic researchers and research software engineers from a variety of domains, and with particular expertise in high performance computing, explored the process of translating between scientific theory and software. Results: We identify a wide range of challenges to implementing scientific theory in research software and using the resulting data and models for the advancement of knowledge. We categorise these within the emergent themes of design, infrastructure, and culture, and map them to associated research questions. Conclusions: Systematically investigating how software is constructed and its outputs used within science has the potential to improve the robustness of research software and accelerate progress in its development. We propose that this issue be examined within a new research area of theory-software translation, which would aim to significantly advance both knowledge and scientific practice.

97 MATHEMATICS AND COMPUTING↗