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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Verification and validation of integrated simulation of energetic particles in fusion plasmas

Here, we report on verification and validation of linear simulations of Alf´ven eigenmodes in the current ramp phase of DIII-D L-mode discharge #159243 using gyrokinetic, gyrokinetic-MHD hybrid, and eigenvalue codes. Using a classical fast ion profile, all simulation codes find that reversed shear Alf´ven eigenmodes (RSAE) are the dominant instability. The real frequencies from all codes have a coefficient of variation of less than 5% for the most unstable modes with toroidal mode number n = 4 and 5. Due to uncertainty in the experimentally measured minimum safety factor (q min ) and the sensitivity of the RSAE’s frequency to q min , the average difference in frequency between simulated and measured is df/f = 14.7%, 22.6%, for n = 4 and 5, respectively. If qmin is adjusted slightly, within experimental errors, an agreement of within 4.5% and 3.1%, for n = 4 and 5 respectively, is found for all codes. The simulated growth rates exhibit greater variation, and simulations find that pressure gradients of thermal plasmas make a significant contribution to the growth rates. Mode structures of the dominant modes agree well among all codes. Using a calculated fast ion profile that takes into account the action of the spectrum of multiple unstable modes, a toroidal Alf´ven eigenmode (TAE) with n = 6 is found to be unstable in the outer edge, consistent with the experimental data. Variations of the real frequencies and growth rates of the TAE are slightly larger than those of the RSAE. Lastly, electron temperature fluctuations and radial phase shifts from simulations show no significant differences with the experimental data for the strong n = 4 RSAE, but significant differences for the weak n = 6 TAE. The verification and validation for the linear simulations of Alf´ven eigenmodes is the first step to determine an integrated simulation of energetic particles confinement in burning plasmas incorporating multiple physical processes with kinetic effects of both energetic and thermal particles on an equal footing.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Neutrinos in N -body simulations

In the next decade, cosmological surveys will have the statistical power to detect the absolute neutrino mass scale. N-body simulations of large-scale structure formation play a central role in interpreting data from such surveys. Yet these simulations are Newtonian in nature. We provide a quantitative study of the limitations to treating neutrinos, implemented as N-body particles, in N-body codes, focusing on the error introduced by neglecting special relativistic effects. Special relativistic effects are potentially important due to the large thermal velocities of neutrino particles in the simulation box. We derive a self-consistent theory of linear perturbations in Newtonian and nonrelativistic neutrinos and use this to demonstrate that N-body simulations overestimate the neutrino free-streaming scale, and cause errors in the matter power spectrum that depend on the initial redshift of the simulations. For z i ≲ 100, and neutrino masses within the currently allowed range, this error is ≲ 0.5%, though represents an up to ~10 % correction to the shape of the neutrino-induced suppression to the cold dark matter power spectrum. Here, we argue that the simulations accurately model nonlinear clustering of neutrinos so that the error is confined to linear scales.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Reconfigurable Intelligent Surfaces Empowered THz Communication in LEO Satellite Networks

Massive swarms of low Earth orbit (LEO) satellites are poising to serve for high-speed and low-latency ubiquitous connectivity with almost global coverage. Broadband inter-satellite communication is one of the key elements of satellite communication systems that orchestrate massive satellite swarms in cooperation. Thanks to technological advancements in microelectronics and micro-systems, the terahertz (THz) band has emerged as a strong candidate for inter-satellite links (ISLs) due to its promise of wideband communication. Especially, multi-antenna systems can improve the system performance along with the wideband supported by the THz band. However, multi-antenna systems should be reconsidered due to their size, weight, and price/power (SWaP) constraints. On the other hand, as a state-of-art multi-antenna technology, reconfigurable intelligent surface (RIS) is able to relax SWaP constraints because of its passive component-based structures. However, as similar reflection characteristic throughout wideband is difficult to meet, it is possible to observe beam misalignment. In this work, we first provide an assessment of the use of the THz band for ISLs and quantify the impact of misalignment fading on error performance. Then, in order to compensate for the high path loss associated with high carrier frequencies, and to further improve the signal-to-noise ratio (SNR), we propose the use of RISs mounted on neighboring satellites to enable signal propagation. Based on a mathematical analysis of the problem, we present the error rate expressions for RIS-assisted ISLs with misalignment fading. Also, numerical results show that RIS can leverage the error rate performance and achievable capacity of THz ISLs.

reconfigurable intelligent surfaces (RISs)↗
DOE OSTI2016

SU-C-BRA-03: An Automated and Quick Contour Errordetection for Auto Segmentation in Online Adaptive Radiotherapy

Purpose: To develop a tool that can quickly and automatically assess contour quality generated from auto segmentation during online adaptive replanning. Methods: Due to the strict time requirement of online replanning and lack of ‘ground truth’ contours in daily images, our method starts with assessing image registration accuracy focusing on the surface of the organ in question. Several metrics tightly related to registration accuracy including Jacobian maps, contours shell deformation, and voxel-based root mean square (RMS) analysis were computed. To identify correct contours, additional metrics and an adaptive decision tree are introduced. To approve in principle, tests were performed with CT sets, planned and daily CTs acquired using a CT-on-rails during routine CT-guided RT delivery for 20 prostate cancer patients. The contours generated on daily CTs using an auto-segmentation tool (ADMIRE, Elekta, MIM) based on deformable image registration of the planning CT and daily CT were tested. Results: The deformed contours of 20 patients with total of 60 structures were manually checked as baselines. The incorrect rate of total contours is 49%. To evaluate the quality of local deformation, the Jacobian determinant (1.047±0.045) on contours has been analyzed. In an analysis of rectum contour shell deformed, the higher rate (0.41) of error contours detection was obtained compared to 0.32 with manual check. All automated detections took less than 5 seconds. Conclusion: The proposed method can effectively detect contour errors in micro and macro scope by evaluating multiple deformable registration metrics in a parallel computing process. Future work will focus on improving practicability and optimizing calculation algorithms and metric selection.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Preventing Data Ambiguity in Infectious Diseases with Four-Dimensional and Personalized Evaluations

Background Diagnostic errors can occur, in infectious diseases, when anti-microbial immune responses involve several temporal scales. When responses span from nanosecond to week and larger temporal scales, any pre-selected temporal scale is likely to miss some (faster or slower) responses. Hoping to prevent diagnostic errors, a pilot study was conducted to evaluate a four-dimensional (4D) method that captures the complexity and dynamics of infectious diseases. Methods Leukocyte-microbial-temporal data were explored in canine and human (bacterial and/or viral) infections, with: (i) a non-structured approach, which measures leukocytes or microbes in isolation; and (ii) a structured method that assesses numerous combinations of interacting variables. Four alternatives of the structured method were tested: (i) a noise reduction oriented version, which generates a single (one data point-wide) line of observations; (ii) a version that measures complex, three-dimensional (3D) data interactions; (iii) a non-numerical version that displays temporal data directionality (arrows that connect pairs of consecutive observations); and (iv) a full 4D (single line-, complexity-, directionality based) version. Results In all studies, the non-structured approach revealed non-interpretable (ambiguous) data: observations numerically similar expressed different biological conditions, such as recovery and lack of recovery from infections. Ambiguity was also found when the data were structured as single lines. In contrast, two or more data subsets were distinguished and ambiguity was avoided when the data were structured as complex, 3D, single lines and, in addition, temporal data directionality was determined. The 4D method detected, even within one day, changes in immune profiles that occurred after antibiotics were prescribed. Conclusions Infectious disease data may be ambiguous. Four-dimensional methods may prevent ambiguity, providing earlier, in vivo, dynamic, complex, and personalized information that facilitates both diagnostics and selection or evaluation of anti-microbial therapies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

Expediting Groundwater Sampling at Hanford and Making It Safer - 13158

The CH2M HILL Plateau Remediation Company (CHPRC) manages the groundwater monitoring programs at the Department of Energy's 586-square-mile Hanford site in southeastern Washington state. These programs are regulated by the Resource Conservation and Recovery Act (RCRA), the Comprehensive Environmental Response Compensation and Liability Act (CERCLA), and the Atomic Energy Act (AEA). The purpose of monitoring is to track existing groundwater contamination from past practices, as well as other potential contamination that might originate from RCRA treatment, storage, and disposal (TSD) facilities. An integral part of the groundwater-monitoring program involves taking samples of the groundwater and measuring the water levels in wells scattered across the site. Each year, more than 1,500 wells are accessed for a variety of reasons. Historically, the monitoring activities have been very 'people intensive'. Field personnel or 'samplers' have been issued pre-printed forms showing information about the well(s) for a particular sampling evolution. This information is taken from two official electronic databases: the Hanford Well Information System (HWIS) and the Hanford Environmental Information System (HEIS). The samplers traditionally used these hardcopy forms to document the groundwater samples and well water-levels. After recording the entries in the field, the samplers turned the forms in at the end of the day and other personnel posted the collected information. In Automating Groundwater Sampling at Hanford (HNF-38542-FP Revision 0, Presented at Waste Management 2009 Conference, March 1 - March 5, 2009, Phoenix, AZ), we described the methods, tools, and techniques that would be used in automating the activities associated with measuring water levels. The Field Logging and Electronic Data Gathering (FLEDG) application/database that automates collecting the water-level measurement data has now been implemented at Hanford. In addition to eliminating the need to print out documents, the system saves three-to-four man days each month for the field personnel taking the measurements and the scientists and administrators managing the data and the documentation. After the information has received technical review, FLEDG automatically updates the database for water-level measurements and loads the document management system with the completed sampling report. Due to safety considerations, access to wells is conditional. A spreadsheet with appropriate data not only lists the wells that are cleared for work, but also the safety personnel who must be present before work can start. This spreadsheet is used in planning daily activities. Daily plans are structured to ensure that the wells to be sampled are cleared for work and the appropriate safety personnel have been assigned and are present before the work starts. Historically, the spreadsheets have been prepared manually, and as a result, are potentially subject to human error. However, a companion database application has been developed to work with FLEDG - making the entire sampling process more efficient and safer for personnel. The Well Access List - Electronic, WAL-E, is a database that contains much the same information that was previously manually loaded into the spread sheet. In addition, WAL-E contains a managed work-flow application that shows the access requirements and allows for appropriate reviews of the compiled well. Various CHPRC organizations, including Industrial Hygiene, RADCON, and Well Maintenance and Sample Administration are able to enter and review the wells added or deleted from the WAL-E database. The FLEDG system then accesses this database information to identify appropriate support personnel and provide safety requirements to field personnel. In addition, WAL-E offers the assurance that wells have appropriate locks and are correctly labeled and electrically grounded as required, before well activities begin. This feature is an extremely important aspect of the FLEDG/WAL-E system because it adds another safety check to the work evolution and reduces the potential for unsafe conditions to exist that would lead to a stop-work situation. This paper will further describe the technical aspects of both electronic programs/databases and their successful application at Hanford. (authors)

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Assessing electronic structure approaches for gas-ligand interactions in metal-organic frameworks: The CO{sub 2}-benzene complex

Adsorption of gas molecules in metal-organic frameworks is governed by many factors, the most dominant of which are the interaction of the gas with open metal sites, and the interaction of the gas with the ligands. Herein, we examine the latter class of interaction in the context of CO{sub 2} binding to benzene. We begin by clarifying the geometry of the CO{sub 2}–benzene complex. We then generate a benchmark binding curve using a coupled-cluster approach with single, double, and perturbative triple excitations [CCSD(T)] at the complete basis set (CBS) limit. Against this ΔCCSD(T)/CBS standard, we evaluate a plethora of electronic structure approximations: Hartree-Fock, second-order Møller-Plesset perturbation theory (MP2) with the resolution-of-the-identity approximation, attenuated MP2, and a number of density functionals with and without different empirical and nonempirical van der Waals corrections. We find that finite-basis MP2 significantly overbinds the complex. On the other hand, even the simplest empirical correction to standard density functionals is sufficient to bring the binding energies to well within 1 kJ/mol of the benchmark, corresponding to an error of less than 10%; PBE-D in particular performs well. Methods that explicitly include nonlocal correlation kernels, such as VV10, vdW-DF2, and ωB97X-V, perform with similar accuracy for this system, as do ωB97X and M06-L.

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

Two-level structural sparsity regularization for identifying lattices and defects in noisy images

Here, this paper presents a regularized regression model with a two-level structural sparsity penalty applied to locate individual atoms in a noisy scanning transmission electron microscopy image (STEM). In crystals, the locations of atoms is symmetric, condensed into a few lattice groups. Therefore, by identifying the underlying lattice in a given image, individual atoms can be accurately located. We propose to formulate the identification of the lattice groups as a sparse group selection problem. Furthermore, real atomic scale images contain defects and vacancies, so atomic identification based solely on a lattice group may result in false positives and false negatives. To minimize error, model includes an individual sparsity regularization in addition to the group sparsity for a within-group selection, which results in a regression model with a two-level sparsity regularization. We propose a modification of the group orthogonal matching pursuit (gOMP) algorithm with a thresholding step to solve the atom finding problem. The convergence and statistical analyses of the proposed algorithm are presented. The proposed algorithm is also evaluated through numerical experiments with simulated images. The applicability of the algorithm on determination of atom structures and identification of imaging distortions and atomic defects was demonstrated using three real STEM images. In conclusion, we believe this is an important step toward automatic phase identification and assignment with the advent of genomic databases for materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

The charge-asymmetric nonlocally determined local-electric (CANDLE) solvation model

Many important applications of electronic structure methods involve molecules or solid surfaces in a solvent medium. Since explicit treatment of the solvent in such methods is usually not practical, calculations often employ continuum solvation models to approximate the effect of the solvent. Previous solvation models either involve a parametrization based on atomic radii, which limits the class of applicable solutes, or based on solute electron density, which is more general but less accurate, especially for charged systems. We develop an accurate and general solvation model that includes a cavity that is a nonlocal functional of both solute electron density and potential, local dielectric response on this nonlocally determined cavity, and nonlocal approximations to the cavity-formation and dispersion energies. The dependence of the cavity on the solute potential enables an explicit treatment of the solvent charge asymmetry. With four parameters per solvent, this “CANDLE” model simultaneously reproduces solvation energies of large datasets of neutral molecules, cations, and anions with a mean absolute error of 1.8 kcal/mol in water and 3.0 kcal/mol in acetonitrile.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Comparison of spontaneous emission in trapped-ion multiqubit gates at high magnetic fields

Penning traps have been used for performing quantum simulations and sensing with hundreds of ions and provide a promising route toward scaling up trapped ion quantum platforms because of the ability to trap and control hundreds or thousands of ions in two- and three-dimensional crystals. In both Penning traps and the more common RF Paul traps, lasers are often used to drive multi-qubit entangling operations. A leading source of decoherence in these operations is off resonant spontaneous emission. While many trapped ion quantum computers or simulators utilize clock qubits, other systems, especially those with high magnetic fields such as Penning traps, rely on Zeeman qubits, which require a more complex calculation of this decoherence. We therefore examine theoretically the impacts of spontaneous emission on quantum gates performed with trapped-ion ground state Zeeman qubits in a high magnetic field. In particular, we consider two types of gates—light-shift ($\hat{σ}^z_i$ $\hat{σ}^z_j$) gates and Mølmer-Sørensen ($\hat{σ}^x_i$ $\hat{σ}^x_j$) gates—obtained with laser beams directed approximately perpendicular to the magnetic field (the quantization axis) and compare the decoherence errors in each. Within each gate type, we also compare different operating points with regards to the detunings, polarizations, and required intensity of the laser beams used to drive the gates. Here, we show that both gates can have similar performance at their optimal operating conditions at high magnetic fields and examine the experimental feasibility of various operating points. By examining the magnetic field dependence of each gate, we demonstrate that, when the P state fine structure splitting is large compared to the Zeeman splittings, the theoretical performance of the Mølmer-Sørensen gate is significantly better than that of the light-shift gate. Additionally, for the light-shift gate, we make an approximate comparison between the fidelities that can be achieved at high fields with the fidelities of state-of-the-art two-qubit trapped ion quantum gates. We show that, with regards to spontaneous emission, the achievable fidelity of the current NIST configuration is about an order of magnitude below that of the best low-field gates, but we also discuss several alternative configurations with potential error rates that are comparable with those for state-of-the art trapped ion gates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Exploring Hilbert space on a budget: Novel benchmark set and performance metric for testing electronic structure methods in the regime of strong correlation

This work explores the ability of classical electronic structure methods to efficiently represent (compress) the information content of full configuration interaction (FCI) wave functions. We introduce a benchmark set of four hydrogen model systems of different dimensionalities and distinctive electronic structures: a 1D chain, a 1D ring, a 2D triangular lattice, and a 3D close-packed pyramid. To assess the ability of a computational method to produce accurate and compact wave functions, we introduce the accuracy volume, a metric that measures the number of variational parameters necessary to achieve a target energy error. Using this metric and the hydrogen models, we examine the performance of three classical deterministic methods: (i) selected configuration interaction (sCI) realized both via an a posteriori (ap-sCI) and variational selection of the most important determinants, (ii) an a posteriori singular value decomposition (SVD) of the FCI tensor (SVD-FCI), and (iii) the matrix product state representation obtained via the density matrix renormalization group (DMRG). We find that the DMRG generally gives the most efficient wave function representation for all systems, particularly in the 1D chain with a localized basis. For the 2D and 3D systems, all methods (except DMRG) perform best with a delocalized basis, and the efficiency of sCI and SVD-FCI is closer to that of DMRG. For larger analogs of the models, the DMRG consistently requires the fewest parameters but still scales exponentially in 2D and 3D systems, and the performance of SVD-FCI is essentially equivalent to that of ap-sCI.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Machine‐learning‐based construction of barrier functions and models for safe model predictive control

Abstract In this paper, we propose a control Lyapunov‐barrier function‐based model predictive control method utilizing a feed‐forward neural network specified control barrier function (CBF) and a recurrent neural network (RNN) predictive model to stabilize nonlinear processes with input constraints, and to guarantee that safety requirements are met for all times. The nonlinear system is first modeled using RNN techniques, and a CBF is characterized by constructing a feed‐forward neural network (FNN) model with unique structures and properties. The FNN model for the CBF is trained based on data samples collected from safe and unsafe operating regions, and the resulting FNN model is verified to demonstrate that the safety properties of the CBF are satisfied. Given sufficiently small bounded modeling errors for both the FNN and the RNN models, the proposed control system is able to guarantee closed‐loop stability while preventing the closed‐loop states from entering unsafe regions in state‐space under sample‐and‐hold control action implementation. We provide the theoretical analysis for bounded unsafe sets in state‐space, and demonstrate the effectiveness of the proposed control strategy using a nonlinear chemical process example with a bounded unsafe region.

Chen, Scarlett↗
DOE OSTI2018

Median statistics estimate of the galactic rotational velocity

We compile a complete collection of 18 recent (from 2000 to 2017) measurements of Θ 0 , the rotational velocity of the Milky Way at R 0 (the radial distance of the Sun from the Galactic center). These measurements use tracers that are believed to more accurately reflect the systematic rotation of the Milky Way. Unlike other recent compilations of Θ 0 , our collection includes only independent measurements. We find that these 18 measurements are distributed in a mildly non-Gaussian fashion and a median statistics estimate indicates Θ 0 = 220 ± 10 kms –1 (2σ error) as the most reliable summary, at R 0 = 8.0 ± 0.3 kpc (2σ error).

(cosmology:) cosmological parameters↗
DOE OSTI2018

Integrated computational materials engineering of corrosion resistant alloys

Structure, composition and surface properties dictate corrosion resistance in any given environment. The degrees of freedom in alloy design are too numerous in emerging materials such as high entropy alloys and bulk metallic glasses for the use of high-throughput methods or trial and error. We review three domains of knowledge that can be applied towards the goal of corrosion resistant alloy (CRA) design: (a) the aggregation of knowledge gained through experience in developing CRAs empirically, (b) data-driven approaches that use descriptive metrics for alloy composition optimization, and (c) first-principles models of elementary processes that regulate corrosion informed by theory and inspired by phenomenological models in the literature. A path forward for integrated computational materials engineering (ICME) of CRAs that unites these three knowledge domains is introduced.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Accelerating molecular property calculations with nonorthonormal Krylov space methods

Here, we formulate Krylov space methods for large eigenvalue problems and linear equation systems that take advantage of decreasing residual norms to reduce the cost of matrix-vector multiplication. The residuals are used as subspace basis without prior orthonormalization, which leads to generalized eigenvalue problems or linear equation systems on the Krylov space. These nonorthonormal Krylov space (nKs) algorithms are favorable for large matrices with irregular sparsity patterns whose elements are computed on the fly, because fewer operations are necessary as the residual norm decreases as compared to the conventional method, while errors in the desired eigenpairs and solution vectors remain small. We consider real symmetric and symplectic eigenvalue problems as well as linear equation systems and Sylvester equations as they appear in configuration interaction and response theory. The nKs method can be implemented in existing electronic structure codes with minor modifications and yields speed-ups of 1.2-1.8 in typical time-dependent Hartree-Fock and density functional applications without accuracy loss. The algorithm can compute entire linear subspaces simultaneously which benefits electronic spectra and force constant calculations requiring many eigenpairs or solution vectors. The nKs approach is related to difference density methods in electronic ground state calculations, and particularly efficient for integral direct computations of exchange-type contractions. By combination with resolution-of-the-identity methods for Coulomb contractions, three- to fivefold speed-ups of hybrid time-dependent density functional excited state and response calculations are achieved.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Cryogenic single-molecule fluorescence annotations for electron tomography reveal in situ organization of key proteins in Caulobacter

Superresolution fluorescence microscopy and cryogenic electron tomography (CET) are powerful imaging methods for exploring the subcellular organization of biomolecules. Superresolution fluorescence microscopy based on covalent labeling highlights specific proteins and has sufficient sensitivity to observe single fluorescent molecules, but the reconstructions lack detailed cellular context. CET has molecular-scale resolution but lacks specific and nonperturbative intracellular labeling techniques. Here, we describe an imaging scheme that correlates cryogenic single-molecule fluorescence localizations with CET reconstructions. Our approach achieves single-molecule localizations with an average lateral precision of 9 nm, and a relative registration error between the set of localizations and CET reconstruction of ∼30 nm. We illustrate the workflow by annotating the positions of three proteins in the bacterium Caulobacter crescentus : McpA, PopZ, and SpmX. McpA, which forms a part of the chemoreceptor array, acts as a validation structure by being visible under both imaging modalities. In contrast, PopZ and SpmX cannot be directly identified in CET. While not directly discernable, PopZ fills a region at the cell poles that is devoid of electron-dense ribosomes. We annotate the position of PopZ with single-molecule localizations and confirm its position within the ribosome excluded region. We further use the locations of PopZ to provide context for localizations of SpmX, a low-copy integral membrane protein sequestered by PopZ as part of a signaling pathway that leads to an asymmetric cell division. Our correlative approach reveals that SpmX localizes along one side of the cell pole and its extent closely matches that of the PopZ region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Quantifying and simulating the weather forecast uncertainty for advanced building control

Weather forecast uncertainty is unavoidable despite technological advancements. Accurately quantifying and modelling this uncertainty is essential for developing and comparing advanced building controllers. In this study, we present a structured approach using a first-order autoregressive model (AR(1)) to model uncertainty in ambient temperature and global solar irradiation (GHI) forecasts. We analyzed weather data from four cities and employed Jensen–Shannon divergence (JSD) to evaluate the similarity between synthetic and actual forecast errors. The average JSD values for temperature are 0.027 (Berkeley), 0.021 (Leuven), 0.018 (Berlin), and 0.008 (Oslo), and for GHI, the average JSD values are 0.016 (Berkeley), 0.058 (Leuven), and 0.013 (Berlin). The low JSD values indicate a high similarity between the synthetic and real forecast error distributions. Further, our approach successfully generates synthetic weather forecasts that mirror the statistical properties of actual forecasts. The implementation of our method for uncertain forecast generation is being added to the BOPTEST framework.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Correlated materials design: prospects and challenges

The design of correlated materials challenges researchers to combine the maturing, high throughput framework of DFT-based materials design with the rapidly-developing first-principles theory for correlated electron systems. We review the field of correlated materials, distinguishing two broad classes of correlation effects, static and dynamics, and describe methodologies to take them into account. We introduce a material design workflow, and illustrate it via examples in several materials classes, including superconductors, charge ordering materials and systems near an electronically driven metal to insulator transition, highlighting the interplay between theory and experiment with a view towards finding new materials. We review the statistical formulation of the errors of currently available methods to estimate formation energies. We formulate an approach for estimating a lower-bound for the probability of a new compound to form. Correlation effects have to be considered in all the material design steps. Furthermore, these include bridging between structure and property, obtaining the correct structure and predicting material stability. We introduce a post-processing strategy to take them into account.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗