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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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13 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

FESTR: Finite-Element Spectral Transfer of Radiation spectroscopic modeling and analysis code (New Version Announcement)

We report on the release of a new version of the FESTR (P. Hakel, Comput. Phys. Commun. 207 (2016) 415–425., https://github.com/LANLhakel/FESTR) spectral postprocessor of hydrodynamic simulations of hot, dense plasmas. Based on given time histories of one-, two-, and three-dimensional spatial distributions of materials, and their local temperature and density conditions, spectroscopically-resolved signals are computed. The effects of radiation emission and absorption by the plasma on the emergent spectra are simultaneously taken into account. Furthermore this program can also be used independently of hydrodynamic calculations to analyze available experimental data with the goal of inferring plasma conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Large-Scale Materials Modeling at Quantum Accuracy: Ab Initio Simulations of Quasicrystals and Interacting Extended Defects in Metallic Alloys

Ab initio electronic-structure has remained dichotomous between achievable accuracy and length-scale. Quantum many-body (QMB) methods realize quantum accuracy but fail to scale. Density functional theory (DFT) scales favorably but remains far from quantum accuracy. We present a framework that breaks this dichotomy by use of three interconnected modules: (i) invDFT: a methodological advance in inverse DFT linking QMB methods to DFT; (ii) MLXC: a machine-learned density functional trained with invDFT data, commensurate with quantum accuracy; (iii) DFT-FE-MLXC: an adaptive higher-order spectral finite-element (FE) based DFT implementation that integrates MLXC with efficient solver strategies and HPC innovations in FE-specific dense linear algebra, mixed-precision algorithms, and asynchronous compute-communication. Furthermore, we demonstrate a paradigm shift in DFT that not only provides an accuracy commensurate with QMB methods in ground-state energies, but also attains an unprecedented performance of 659.7 PFLOPS (43.1% peak FP64 performance) on 619,124 electrons using 8,000 GPU nodes of Frontier supercomputer.

density functional theory↗
DOE OSTI2019

DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations

We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching ~100,000 electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local real-space variational formulation of the Kohn-Sham DFT energy functional that is discretized using a higher-order adaptive spectral finite-element (FE) basis, and treats pseudopotential and all-electron calculations in the same framework, while accommodating non-periodic, semi-periodic and periodic boundary conditions. We discuss the main aspects of the code, which include, the various strategies of adaptive FE basis generation, and the different approaches employed in the numerical implementation of the solution of the discrete Kohn-Sham problem that are focused on significantly reducing the floating point operations, communication costs and latency. We demonstrate the accuracy of DFT-FE by comparing the energies, ionic forces and periodic cell stresses on a wide range of problems with popularly used DFT codes. Further, we demonstrate that DFT-FE significantly outperforms widely used plane-wave codes---both in CPU-times and wall-times, and on both non-periodic and periodic systems---at systems sizes beyond a few thousand electrons, with over 5-10 fold speedups in systems with more than 10,000 electrons. In conclusion, the benchmark studies also highlight the excellent parallel scalability of DFT-FE, with strong scaling demonstrated on up to 192,000 MPI tasks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization

In this work, we present DFT-FE 1.0, building on DFT-FE 0.6 [Comput. Phys. Commun. 246, 106853 (2020)], to conduct fast and accurate large-scale density functional theory (DFT) calculations (reaching ~ 100,000 electrons) on both many-core CPU and hybrid CPU-GPU computing architectures. This work involves improvements in the real-space formulation—via an improved treatment of the electrostatic interactions that substantially enhances the computational efficiency—as well high-performance computing aspects, including the GPU acceleration of all the key compute kernels in DFT-FE. We demonstrate the accuracy by comparing the ground-state energies, ionic forces and cell stresses on a wide-range of benchmark systems against those obtained from widely used DFT codes. Further, we demonstrate the numerical efficiency of our implementation, which yields ~ 20× CPU-GPU speed-up by using GPU acceleration on hybrid CPU-GPU nodes. Notably, owing to the parallel-scaling of the GPU implementation, we obtain wall-times of 80–140 seconds for full ground-state calculations, with stringent accuracy, on benchmark systems containing ~ 6, 000 – 15,000 electrons.

pseudopotential↗
DOE OSTI2024

Classifying topology in photonic crystal slabs with radiative environments

Abstract In the recent years, photonic Chern materials have attracted substantial interest as they feature topological edge states that are robust against disorder, promising to realize defect-agnostic integrated photonic crystal slab devices. However, the out-of-plane radiative losses in those photonic Chern slabs has been previously neglected, yielding limited accuracy for predictions of these systems’ topological protection. Here, we develop a general framework for measuring the topological protection in photonic systems, such as in photonic crystal slabs, while accounting for in-plane and out-of-plane radiative losses. Our approach relies on the spectral localizer that combines the position and Hamiltonian matrices of the system to draw a real-picture of the system’s topology. This operator-based approach to topology allows us to use an effective Hamiltonian directly derived from the full-wave Maxwell equations after discretization via finite-elements method (FEM), resulting in the full account of all the system’s physical processes. As the spectral FEM-localizer is constructed solely from FEM discretization of the system’s master equation, the proposed framework is applicable to any physical system and is compatible with commonly used FEM software. Moving forward, we anticipate the generality of the method to aid in the topological classification of a broad range of complex physical systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Quantifying spectral albedo effects on bifacial photovoltaic module measurements and system model predictions

We provide a comprehensive analysis of the effect of spectral albedo on photovoltaic (PV) module measurements and system model predictions. We demonstrate how to account for albedo in indoor bifacial device measurements by adjusting the applied irradiance using the scaled rear irradiance method, exemplified on fabricated silicon heterojunction (SHJ) modules. System model performance is studied using a detailed 3D finite-element model, DUET, for fixed-tilt and horizontal single-axis tracked (SAT) arrays between 15 and 75°N. Spectral effects cause variations in measured SHJ module short-circuit current up to 2% and efficiency variation up to 0.3% abs. We further demonstrate that rear-side spectral mismatch factors (SMMs) resulting from including or omitting spectral albedo in PV system modeling vary between ±13%, while total (front+rear) SMMs vary up to 3%, depending on the deployment configuration and latitude. SAT array SMMs are weakly correlated with latitude, while fixed-tilt array SMMs increase with latitude, driven by an increasing proportion of ground-reflected light on the front-side of modules. Ground-reflections can constitute between 2% and 32% of total incident module irradiance, with notably high (>10%) contributions for fixed-tilt arrays at high latitude. Effects of spectral albedo are most significant for: (1) fixed-tilt deployments at high latitudes, (2) wide bandgap technologies such as perovskite and cadmium telluride cells, (3) albedos which vary steeply over the technology's absorption range, and (4) high albedo ground covers. Overall, we demonstrate that omitting spectral albedo effects can result in PV measurement and system-level modeling uncertainties on the order of several percent in these cases.

14 SOLAR ENERGY↗
DOE OSTI2019

Real time time-dependent density functional theory using higher order finite-element methods

We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real time using higher order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this end, we develop an a priori mesh adaption technique, based on the semidiscrete (discrete in space but continuous in time) error estimate on the time-dependent Kohn-Sham orbitals, to construct an efficient finite-element discretization. Subsequently, we obtain the full-discrete error estimate to guide our choice of the time step. We employ spectral finite elements along with special reduced order quadrature to render the overlap matrix diagonal, thereby simplifying the inversion of the overlap matrix that features in the evaluation of the discrete time-evolution operator. We use the second-order Magnus operator as the time-evolution operator, wherein the action of the discrete Magnus operator, expressed as exponential of a matrix, on the Kohn-Sham orbitals is obtained efficiently through an adaptive Lanczos iteration. We observe close to optimal rates of convergence of the dipole moment with respect to spatial and temporal discretization, for both pseudopotential and all-electron calculations. We demonstrate a staggering 100-fold reduction in the computational time afforded by higher order finite elements over linear finite elements, for both pseudopotential and all-electron calculations. Further, for similar level of accuracy, we obtain significant computational savings by our approach as compared to state-of-the-art finite-difference methods. Here, we also demonstrate the competence of higher order finite elements for all-electron benchmark systems. Lastly, we observe good parallel scalability of the proposed method on many hundreds of processors.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Model for Characterization and Optimization of Spectrally Selective Structures to Reduce the Operating Temperature and Improve the Energy Yield of Photovoltaic Modules

Many existing commercially manufactured photovoltaic modules include a cover layer of glass, commonly coated with a single layer antireflection coating (ARC) to reduce reflection losses. As many common photovoltaic cells, including c-Si, CdTe, and CIGS, decrease in efficiency with increasing temperature, a more effective coating would increase reflection of sub-bandgap light while still acting as an antireflection coating for higher energy photons. The sub-bandgap reflection would reduce parasitic sub-bandgap absorption and therefore reduce operating temperature. This reduction under realistic outdoor conditions would lead to an increase in annual energy yield of a photovoltaic module beyond what is achieved by a single layer ARC. However, calculating the actual increase in energy yield provided by this approach is difficult without using time-consuming simulation. Here, we present a time-independent matrix model which can quickly determine the percentage change in annual energy yield of a module with a spectrally selective mirror by comparison to a baseline module with no mirror. The energy benefit is decomposed into a thermal component from temperature reduction and an optical component from increased transmission of light above the bandgap and therefore increased current generation. Time-independent matrix model calculations are based on real irradiance conditions that vary with geographic location and module tilt angle. The absolute predicted values of energy yield improvement from the model are within 0.1% of those obtained from combined ray-tracing and time-dependent finite-element simulations and compute 1000x faster. Uncertainty in the model result is primarily due to effects of wind speed on module temperature. Optimization of the model result produces a 13-layer and a 20-layer mirror, which increase annual module energy yield by up to 4.0% compared to a module without the mirror, varying depending on the module location and tilt angle. Finally, we analyze how spectrally selective mirrors affect the loss pathways of the photovoltaic module.

14 SOLAR ENERGY↗
DOE OSTI2022

Preliminary benchmarks and analysis of boundary conditions in a trenched microstructured silicon radiation detector

Microstructured neutron detectors have the benefit of enhanced neutron detection efficiency as compared to planar devices, achieved by etching 6 LiF-filled trenches on the top surface of a silicon PIN diode. This sensor geometry results in a complex electric field distribution and depletion characteristics within the diode under reverse bias. For the first time on record, the effects of a fixed oxide charge on the microstructured device depletion characteristics and mobile carrier transport is investigated. Prototype detectors were fabricated with non-conformal surface doping. Capacitance voltage and current voltage measurements were performed for these prototypes and compared with COMSOL Multiphysics simulations. A spectral response from an 241Am alpha particle source was acquired and analyzed. It was found that monoenergetic alpha particles produce three prominent peaks in the pulse height spectrum output by the device. The peaks were confirmed by simulations to correlate with dead layers and incident trajectories into the microstructure. It was also found that significant differences in pulse rise time result, corresponding with events arriving in a low-field region in the fins and a high-field region in the bulk. Geant4 was utilized for radiation transport, interaction modeling, and benchmarking the spectral data. The results of this simulation work provide confidence in the ability to attain and benchmark electrical characteristics and spectral data for semiconductor radiation detectors employing complex microstructures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

A high-order multiscale finite-element method for time-domain elastic wave modeling in strongly heterogeneous media

Efficient and accurate numerical methods for elastic wave modeling in complex media have many important applications. However, it is fairly challenging to model elastic wave propagation in strongly heterogeneous media with high computational efficiency and high-order accuracy simultaneously. We develop a novel high-order multiscale finite-element method to model elastic wave propagation in strongly heterogeneous media in the time domain. The most important feature of our method is a generalization of standard multiscale finite element method by using high-order multiscale finite-element basis functions to capture the fine-scale heterogeneities on the coarse mesh, in contrast to conventional finite-element basis functions that are merely determined by the order of polynomials. These multiscale basis functions leads to a system matrix with significantly reduced dimension, thus enable us to solve the elastic wave equation on the coarse mesh with high-order accuracy and very low computational time cost. In conclusion, we use 2D and 3D numerical examples to demonstrate the superior efficiency and accuracy of our new modeling method compared with the conventional spectral-element method.

58 GEOSCIENCES↗
DOE OSTI2019

Long lifetime of thermally excited magnons in bulk yttrium iron garnet

Spin currents are generated within the bulk of magnetic materials due to heat flow, an effect called intrinsic spin Seebeck. This bulk bosonic spin current consists of a diffusing thermal magnon cloud, parametrized by the magnon chemical potential (μ m ), with a diffusion length of several microns in yttrium iron garnet (YIG). Transient optothermal measurements of the spin-Seebeck effect (SSE) as a function of temperature reveal the time evolution of μ m due to intrinsic SSE in YIG. The interface SSE develops at times <2 ns while the intrinsic SSE signal continues to evolve at times >500 μs, dominating the temperature dependence of SSE in bulk YIG. Time-dependent SSE data are fit to a multitemperature model of coupled spin/heat transport using the finite-element method (FEM), where the magnon spin lifetime (τ) and magnon-phonon thermalization time (τ mp ) are used as fit parameters. From 300 to 4 K, τ mp ) varies from 1 to 10 ns, whereas tau varies from 2 to 60 μ s with the spin lifetime peaking at 90 K. At low temperature, a reduction in τ is observed consistent with impurity relaxation reported in ferromagnetic resonance measurements. Finally, these results demonstrate that the thermal magnon cloud in YIG contains extremely low-frequency magnons (similar to 10 GHz), providing spectral insight to the microscopic scattering processes involved in magnon spin/heat diffusion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Electromagnetic wave propagation based upon spectral-element methodology in dispersive and attenuating media

SUMMARY We build on mathematical equivalences between Maxwell’s wave equations for an electromagnetic medium and elastic seismic wave equations. This allows us to readily model Maxwell’s wave propagation in the spectral-element codes SPECFEM2D and SPECFEM3D, written for acoustic, viscoelastic and poroelastic seismic wave propagation, providing the ability to handle complex geometries, inherent to finite-element methods and retaining the strength of exponential convergence and accuracy due to the use of high-degree polynomials to interpolate field functions on the elements, characteristic to spectral-element methods (SEMs). Attenuation and dispersion processes related to the frequency dependence of dielectric permittivity and conductivity are also included using a Zener model, similar to shear attenuation in viscoelastic media or viscous diffusion in poroelastic media, and a Kelvin–Voigt model, respectively. Ability to account for anisotropic media is also discussed. Here, we limit ourselves to certain dielectric permittivity tensor geometries, in order to conserve a diagonal mass matrix after discretization of the system of equations. Doing so, simulation of Maxwell’s wave equations in the radar frequency range based on SEM can be solved using explicit time integration schemes well suited for parallel computation. We validate our formulation with analytical solutions. In 2-D, our implementation allows for the modelling of both a transverse magnetic (TM) mode, suitable for surface based reflection ground penetration radar type of applications, and a transverse electric (TE) mode more suitable for crosshole and vertical radar profiling setups. Two 2-D examples are designed to demonstrated the use of the TM and TE modes. A 3-D example is also presented, which allows for the full TEM solution, different antenna orientations, and out-of-plane variations in material properties.

58 GEOSCIENCES↗
DOE OSTI2022

Islet: interpolation semi-Lagrangian element-based transport

Abstract. Advection of trace species, or tracers, also called tracer transport, in models of the atmosphere and other physical domains is an important and potentially computationally expensive part of a model's dynamical core. Semi-Lagrangian (SL) advection methods are efficient because they permit a time step much larger than the advective stability limit for explicit Eulerian methods without requiring the solution of a globally coupled system of equations as implicit Eulerian methods do. Thus, to reduce the computational expense of tracer transport, dynamical cores often use SL methods to advect tracers. The class of interpolation semi-Lagrangian (ISL) methods contains potentially extremely efficient SL methods. We describe a finite-element ISL transport method that we call the interpolation semi-Lagrangian element-based transport (Islet) method, such as for use with atmosphere models discretized using the spectral element method. The Islet method uses three grids that share an element grid: a dynamics grid supporting, for example, the Gauss–Legendre–Lobatto basis of degree three; a physics parameterizations grid with a configurable number of finite-volume subcells per element; and a tracer grid supporting use of Islet bases with particular basis again configurable. This method provides extremely accurate tracer transport and excellent diagnostic values in a number of verification problems.

58 GEOSCIENCES↗