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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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DOE OSTI2015

SU-E-T-182: Clinical Implementation of TG71-Based Electron MU Calculation and Comparison with a Commercial Secondary Calculation

Purpose: The TG-71 report was published in 2014 to present standardized methodologies for MU calculations and determination of dosimetric quantities. This work explores the clinical implementation of a TG71-based electron MU calculation algorithm and compares it with a recently released commercial secondary calculation program–Mobius3D (Mobius Medical System, LP). Methods: TG-71 electron dosimetry data were acquired, and MU calculations were performed based on the recently published TG-71 report. The formalism in the report for extended SSD using air-gap corrections was used. The dosimetric quantities, such PDD, output factor, and f-air factors were incorporated into an organized databook that facilitates data access and subsequent computation. The Mobius3D program utilizes a pencil beam redefinition algorithm. To verify the accuracy of calculations, five customized rectangular cutouts of different sizes–6×12, 4×12, 6×8, 4×8, 3×6 cm{sup 2}–were made. Calculations were compared to each other and to point dose measurements for electron beams of energy 6, 9, 12, 16, 20 MeV. Each calculation / measurement point was at the depth of maximum dose for each cutout in a 10×10 cm{sup 2} or 15×15cm{sup 2} applicator with SSDs 100cm and 110cm. Validation measurements were made with a CC04 ion chamber in a solid water phantom for electron beams of energy 9 and 16 MeV. Results: Differences between the TG-71 and the commercial system relative to measurements were within 3% for most combinations of electron energy, cutout size, and SSD. A 5.6% difference between the two calculation methods was found only for the 6MeV electron beam with 3×6 cm{sup 2}cutout in the 10×10{sup 2}cm applicator at 110cm SSD. Both the TG-71 and the commercial calculations show good consistency with chamber measurements: for 5 cutouts, <1% difference for 100cm SSD, and 0.5–2.7% for 110cm SSD. Conclusions: Based on comparisons with measurements, a TG71-based computation method and a Mobius3D program produce reasonably accurate MU calculations for electron-beam therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

How to use the Standard Model effective field theory

Here, we present a practical three-step procedure of using the Standard Model effective field theory (SM EFT) to connect ultraviolet (UV) models of new physics with weak scale precision observables. With this procedure, one can interpret precision measurements as constraints on a given UV model. We give a detailed explanation for calculating the effective action up to one-loop order in a manifestly gauge covariant fashion. This covariant derivative expansion method dramatically simplifies the process of matching a UV model with the SM EFT, and also makes available a universal formalism that is easy to use for a variety of UV models. A few general aspects of RG running effects and choosing operator bases are discussed. Finally, we provide mapping results between the bosonic sector of the SM EFT and a complete set of precision electroweak and Higgs observables to which present and near future experiments are sensitive. Many results and tools which should prove useful to those wishing to use the SM EFT are detailed in several appendices.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Thermodynamically consistent algorithms for models of incompressible multiphase polymer solutions with a variable mobility

Here we present a general strategy for developing structure and property preserving numerical algorithms for thermodynamically consistent models of incompressible multiphase polymer solutions with a variable mobility. We first present a formalism to derive thermodynamically consistent, incompressible, multiphase polymer models. Then, we develop the general strategy, known as the supplementary variable method, to devise thermodynamically consistent numerical approximations to the models. We illustrate the numerical strategy using newly developed models of incompressible diblock copolymer solutions coupled with an electric and a magnetic field, respectively. Mesh refinement is conducted to verify convergence rates of the developed schemes. Some numerical examples are given to exhibit underlying dynamics absent from and driven by the external fields, respectively, highlighting differences between models with the variable and constant mobilities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

DFTB+ is a versatile community developed open source software package offering fast and efficient methods for carrying out atomistic quantum mechanical simulations. By implementing various methods approximating density functional theory (DFT), such as the density functional based tight binding (DFTB) and the extended tight binding method, it enables simulations of large systems and long timescales with reasonable accuracy while being considerably faster for typical simulations than the respective ab initio methods. Based on the DFTB framework, it additionally offers approximated versions of various DFT extensions including hybrid functionals, time dependent formalism for treating excited systems, electron transport using non-equilibrium Green’s functions, and many more. DFTB+ can be used as a user-friendly standalone application in addition to being embedded into other software packages as a library or acting as a calculation-server accessed by socket communication. We give an overview of the recently developed capabilities of the DFTB+ code, demonstrating with a few use case examples, discuss the strengths and weaknesses of the various features, and also discuss on-going developments and possible future perspectives.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Resurgence and Lefschetz thimble in three-dimensional $\mathcal{N}=2$ supersymmetric Chern–Simons matter theories

We study a certain class of supersymmetric (SUSY) observables in three-dimensional N=2 SUSY Chern–Simons (CS) matter theories and investigate how their exact results are related to the perturbative series with respect to coupling constants given by inverse CS levels. We show that the observables have non-trivial resurgent structures by expressing the exact results as a full transseries consisting of perturbative and non-perturbative parts. As real mass parameters are varied, we encounter Stokes phenomena at an infinite number of points, where the perturbative series becomes non-Borel-summable due to singularities on the positive real axis of the Borel plane. We also investigate the Stokes phenomena when the phase of the coupling constant is varied. For these cases, we find that the Borel ambiguities in the perturbative sector are canceled by those in non-perturbative sectors and end up with an unambiguous result which agrees with the exact result even on the Stokes lines. We also decompose the Coulomb branch localization formula, which is an integral representation for the exact results, into Lefschetz thimble contributions and study how they are related to the resurgent transseries. We interpret the non-perturbative effects appearing in the transseries as contributions of complexified SUSY solutions which formally satisfy the SUSY conditions but are not on the original path integral contour.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Dynamics of a qubit in a high-impedance transmission line from a bath perspective

We investigate the quantum dynamics of a generic model of light-matter interaction in the context of high-impedance waveguides, focusing on the behavior of the photonic states generated in the waveguide. The model treated consists simply of a two-level system coupled to a bosonic bath (the Ohmic spin-boson model). Quantum quenches as well as scattering of an incident coherent pulse are studied using two complementary methods. First, we develop an approximate ansatz for the electromagnetic waves based on a single multimode coherent state wave function; formally, this approach combines in a single framework ideas from adiabatic renormalization, the Born-Markov approximation, and input-output theory. Second, we present numerically exact results for scattering of a weak intensity pulse by using numerical renormalization group (NRG) calculations. NRG provides a benchmark for any linear response property throughout the ultrastrong-coupling regime. We find that in a sudden quantum quench, the coherent state approach produces physical artifacts, such as improper relaxation to the steady state. These previously unnoticed problems are related to the simplified form of the ansatz that generates spurious correlations within the bath. In the scattering problem, NRG is used to find the transmission and reflection of a single photon, as well as the inelastic scattering of that single photon. Simple analytical formulas are established and tested against the NRG data that predict quantitatively the transport coefficients for up to moderate environmental impedance. These formulas resolve pending issues regarding the presence of inelastic losses in the spin-boson model near absorption resonances, and could be used for comparison to experiments in Josephson waveguide quantum electrodynamics. Finally, the scattering results using the coherent state wave-function approach are compared favorably to the NRG results for very weak incident intensity. Finally, we end our study by presenting results at higher power where the response of the system is nonlinear.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Phonon thermal conductance across GaN-AlN interfaces from first principles

The vibrational thermal conductances (G) across GaN-AlN interfaces are computed using a nonequilibrium Green's function formalism in the harmonic limit with bulk and interfacial interatomic force constants (IFCs) fully from density functional theory. Several numerical methods and supercell configurations are employed to examine the sensitivity of G to variances of IFCs. In particular, the effects of supercell size, the enforcement of symmetry constraints, and truncation of IFCs near the interface, and atomic relaxation on phonon transmission and conductance are explored. Our fully first-principles calculations are compared with common approximations and measured G values inferred from thermal conductivity measurements for GaN-AlN superlattices. Here, our calculated value, G~300MWm -2 K -1 , is nearly half that from measurements. This discrepancy is critically analyzed in terms of the physical assumptions of the calculations and the derivation of the experimental values. This work provides guidelines to determine “physically correct” sets of interfacial IFCs from first principles for thermal conductance calculations using minimal computational resources. It also contributes toward developing predictive calculations and a more complete picture of thermal conduction across interfaces, a step toward first-principles multiscale thermal transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

DELTACON: A Principled Massive-Graph Similarity Function with Attribution

How much did a network change since yesterday? How different is the wiring between Bob's brain (a left-handed male) and Alice's brain (a right-handed female)? Graph similarity with known node correspondence, i.e. the detection of changes in the connectivity of graphs, arises in numerous settings. In this work, we formally state the axioms and desired properties of the graph similarity functions, and evaluate when state-of-the-art methods fail to detect crucial connectivity changes in graphs. We propose DeltaCon, a principled, intuitive, and scalable algorithm that assesses the similarity between two graphs on the same nodes (e.g. employees of a company, customers of a mobile carrier). In our experiments on various synthetic and real graphs we showcase the advantages of our method over existing similarity measures. We also employ DeltaCon to real applications: (a) we classify people to groups of high and low creativity based on their brain connectivity graphs, and (b) do temporal anomaly detection in the who-emails-whom Enron graph.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Treatments for Neutron Resonance Elastic Scattering Using the Multipole Formalism in Monte Carlo Codes

The elastic scattering cross sections of resonant nuclides can vary drastically within small energy intervals. In reactor physics simulations, accurate treatment of neutron resonance elastic scattering is vital, as the phenomenon can have a strong effect on scattering kinematics which, in turn, affect macroscopic values, such as the fuel temperature reactivity coefficient. To reduce memory requirements and facilitate coupling with heat transfer, a new representation for cross sections was recently adopted in OpenMC based on the multipole formalism. However, this new approach invalidates the previous implementations of correct resonance treatments, including the Doppler Broadening Rejection Correction (DBRC) method. This work thus developed a modified DBRC algorithm, called DBRC-MP, compatible with the new data representation. This new method is also verified against the previous DBRC method. While slightly more computationally costly than the traditional DBRC approach using ACE format cross sections, the use of the multipole representation in treating resonance scattering enables the reduction of memory requirements by a hundred-fold and facilitates the representation of temperature dependent cross sections. (authors)

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2016

3D magnetospheric parallel hybrid multi-grid method applied to planet–plasma interactions

We present a new method to exploit multiple refinement levels within a 3D parallel hybrid model, developed to study planet–plasma interactions. This model is based on the hybrid formalism: ions are kinetically treated whereas electrons are considered as a inertia-less fluid. Generally, ions are represented by numerical particles whose size equals the volume of the cells. Particles that leave a coarse grid subsequently entering a refined region are split into particles whose volume corresponds to the volume of the refined cells. The number of refined particles created from a coarse particle depends on the grid refinement rate. In order to conserve velocity distribution functions and to avoid calculations of average velocities, particles are not coalesced. Moreover, to ensure the constancy of particles' shape function sizes, the hybrid method is adapted to allow refined particles to move within a coarse region. Another innovation of this approach is the method developed to compute grid moments at interfaces between two refinement levels. Indeed, the hybrid method is adapted to accurately account for the special grid structure at the interfaces, avoiding any overlapping grid considerations. Some fundamental test runs were performed to validate our approach (e.g. quiet plasma flow, Alfven wave propagation). Lastly, we also show a planetary application of the model, simulating the interaction between Jupiter's moon Ganymede and the Jovian plasma.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Rapid simulations of hyperspectral near-field images of three-dimensional heterogeneous surfaces

The scattering-type scanning near-field optical microscope (s-SNOM) has emerged as a powerful tool for resolving nanoscale inhomogeneities in laterally heterogeneous samples. However, most analytical models used to predict the scattering near-field signals are assuming homogenous landscapes (bulk materials), resulting in inconsistencies when applied to samples with more complex configurations. In this work, we combine the point-dipole model (PDM) to the finite-element method (FEM) to account for the lateral and vertical heterogeneities while keeping the computation time manageable. Full images, spectra, or hyperspectral line profiles can be simulated by calculating the self-consistent dipole radiation demodulated at higher harmonics of the tip oscillation, mimicking real experimental procedures. Using this formalism, we clarify several important yet puzzling experimental observations in near-field images on samples with rich typography and complex material compositions, heterostructures of two-dimensional material flakes, and plasmonic antennas. The developed method serves as a basis for future investigations of nano-systems with nontrivial topography.

36 MATERIALS SCIENCE↗
DOE OSTI2017

A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics

Kinetic Monte Carlo (KMC) simulations are used to study long-time dynamics of a wide variety of systems. Unfortunately, the conventional KMC algorithm is not scalable to larger systems, since its time scale is inversely proportional to the simulated system size. A promising approach to resolving this issue is the synchronous parallel KMC (SPKMC) algorithm, which makes the time scale size-independent. This paper introduces a formal derivation of the SPKMC algorithm based on local transition-state and time-dependent Hartree approximations, as well as its scalable parallel implementation based on a dual linked-list cell method. The resulting algorithm has achieved a weak-scaling parallel efficiency of 0.935 on 1024 Intel Xeon processors for simulating biological electron transfer dynamics in a 4.2 billion-heme system, as well as decent strong-scaling parallel efficiency. The parallel code has been used to simulate a lattice of cytochrome complexes on a bacterial-membrane nanowire, and it is broadly applicable to other problems such as computational synthesis of new materials.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Efficient implicit LES method for the simulation of turbulent cavitating flows

We present a numerical method for efficient large-eddy simulation of compressible liquid flows with cavitation based on an implicit subgrid-scale model. Phase change and subgrid-scale interface structures are modeled by a homogeneous mixture model that assumes local thermodynamic equilibrium. Unlike previous approaches, emphasis is placed on operating on a small stencil (at most four cells). The truncation error of the discretization is designed to function as a physically consistent subgrid-scale model for turbulence. We formulate a sensor functional that detects shock waves or pseudo-phase boundaries within the homogeneous mixture model for localizing numerical dissipation. In smooth regions of the flow field, a formally non-dissipative central discretization scheme is used in combination with a regularization term to model the effect of unresolved subgrid scales. The new method is validated by computing standard single- and two-phase test-cases. Comparison of results for a turbulent cavitating mixing layer obtained with the new method demonstrates its suitability for the target applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Variational multiscale reinforcement learning for discovering reduced order closure models of nonlinear spatiotemporal transport systems

Abstract A central challenge in the computational modeling and simulation of a multitude of science applications is to achieve robust and accurate closures for their coarse-grained representations due to underlying highly nonlinear multiscale interactions. These closure models are common in many nonlinear spatiotemporal systems to account for losses due to reduced order representations, including many transport phenomena in fluids. Previous data-driven closure modeling efforts have mostly focused on supervised learning approaches using high fidelity simulation data. On the other hand, reinforcement learning (RL) is a powerful yet relatively uncharted method in spatiotemporally extended systems. In this study, we put forth a modular dynamic closure modeling and discovery framework to stabilize the Galerkin projection based reduced order models that may arise in many nonlinear spatiotemporal dynamical systems with quadratic nonlinearity. However, a key element in creating a robust RL agent is to introduce a feasible reward function, which can be constituted of any difference metrics between the RL model and high fidelity simulation data. First, we introduce a multi-modal RL to discover mode-dependant closure policies that utilize the high fidelity data in rewarding our RL agent. We then formulate a variational multiscale RL (VMRL) approach to discover closure models without requiring access to the high fidelity data in designing the reward function. Specifically, our chief innovation is to leverage variational multiscale formalism to quantify the difference between modal interactions in Galerkin systems. Our results in simulating the viscous Burgers equation indicate that the proposed VMRL method leads to robust and accurate closure parameterizations, and it may potentially be used to discover scale-aware closure models for complex dynamical systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Bayesian Monte Carlo Evaluation Framework for Imperfect Data and Models [Abstract]

Nuclear data evaluation methods conventionally make the following assumptions: prior and posterior probability distribution functions (PDFs) of all model parameters and data are normal (Gaussian); the linear approximation is sufficiently accurate for minimization of a cost function (even for non-linear models); and that both the model (of, e.g., neutron cross section) and experimental data (including their covariance data) are perfect. These assumptions are inherent to the well-known generalized linear least squares (GLLS) minimization method commonly used for evaluations of resolved resonance region (RRR) neutron cross sections. However, these assumptions are often not justified due to the presence of non-normal PDFs, non-linear models (e.g. R -matrix formalism), and inherent imperfections in data and models (e.g. discrepant data sets, discrepancies between the previous evaluation and newly measured data, or imperfect covariance data). We remove the said assumptions in a mathematical framework of Bayes’ theorem, and implement it using the Metropolis-Hastings Monte Carlo method. Parameters of a new kind are introduced to parameterize inherent imperfections, e.g. , any discrepancies between the theoretical model and measured data. These new parameters enable evaluators to quantify their expert judgement about any discrepancies or imperfections in a reproducible manner. We demonstrate the framework with an ongoing evaluation of 233 U in the eV region using the ENDF-B/VIII library and transmission data measured by Guber, et al. , and compare the posterior parameters to those obtained by conventional evaluation methods.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Benchmarking structural evolution methods for training of machine learned interatomic potentials

When creating training data for machine-learned interatomic potentials (MLIPs), it is common to create initial structures and evolve them using molecular dynamics (MD) to sample a larger configuration space. Here, we benchmark two other modalities of evolving structures, contour exploration (CE) and dimer-method (DM) searches against MD for their ability to produce diverse and robust density functional theory training data sets for MLIPs. We also discuss the generation of initial structures which are either from known structures or from random structures in detail to further formalize the structure-sourcing processes in the future. The polymorph-rich zirconium-oxygen composition space is used as a rigorous benchmark system for comparing the performance of MLIPs trained on structures generated from these structural evolution methods. Using Behler–Parrinello neural networks as our MLIP models, we find that CE and the DM searches are generally superior to MD in terms of spatial descriptor diversity and statistical accuracy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal

The present work describes a new method to compute accurate spin densities for open shell systems. The proposed approach follows two steps: first, it provides molecular orbitals which correctly take into account the spin delocalization; second, a proper CI treatment allows to account for the spin polarization effect while keeping a restricted formalism and avoiding spin contamination. The main idea of the optimization procedure is based on the orbital relaxation of the various charge transfer determinants responsible for the spin delocalization. The algorithm is tested and compared to other existing methods on a series of organic and inorganic open shell systems. The results reported here show that the new approach (almost black-box) provides accurate spin densities at a reasonable computational cost making it suitable for a systematic study of open shell systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Partition Density Functionals: Theory and Applications. Final Technical Report

Partition Density Functional Theory is a method to calculate the energy and density of a molecule via self-consistent calculations on isolated fragments. At the start of this project, Partition Density Functional Theory (PDFT) had only been applied to one-dimensional model systems of non-interacting electrons. Its most appealing feature (the reason why PDFT was born in the first place) was that it allowed one to construct an internally-consistent Density Functional Theory (DFT) valid for non-integer electron numbers to be used in the context of Chemical Reactivity Theory. Many formal properties of the quantities entering the theory, such as partition potentials, were unknown when the project started. The connections with other fragment-based electronic structure methods, and especially with embedding theories, were unclear, and the potential of PDFT for fixing problems of approximate exchange-correlation functionals was unanticipated. Supported by grant DE-SC0005031, we made progress in developing, understanding, implementing, and applying PDFT. We discovered its potential for applications in situations where approximate DFT fails, such as when stretching bonds or when calculating the energy of weakly-interacting systems, both cases of importance for energy research applications. We extended PDFT in several directions (spin-densities, current densities, external electric and magnetic fields), and carried out many calculations on diatomic molecules and small clusters to test ideas for approximate non-additive functionals. As a result, we were able to propose physically-motivated fragment-density approximations for both covalent and weak bonds. Because many applications will increasingly benefit from efficient and accurate electronic-structure calculations via density-embedding techniques, the research results enabled by this grant should prove useful for addressing complex problems in a wide variety of fields, from chemistry to molecular biology and materials engineering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗