Complex modeling for the quantification of nanoscale disorder using genetic algorithms, density functional theory and line-profile analysis
Abstract not provided
Koch, Robert J.↗
SEARCH · Engineering Papers
Results for “complex computing”
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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Non-analyticity in holographic complexity near critical points
Abstract The region near a critical point is studied using holographic models of second-order phase transitions. In a previous paper, we argued that the quantum circuit complexity of the vacuum ( C 0 ) is the largest at the critical point. When deforming away from the critical point by a term the complexity C ( τ ) has a piece non-analytic in τ , namely C 0 − C ( τ ) ∼ | τ − τ c | ν ( d − 1 ) + a n a l y t i c . Here, as usual, ν = 1 d − Δ and ξ is the correlation length ξ ∼ | τ − τ c | − ν and there are possible logarithmic corrections to this expression. That was derived using numerical results for the Bose–Hubbard model and general scaling considerations. In this paper, we show that the same is valid in the case of holographic complexity providing evidence that the results are universal, and at the same time providing evidence for holographic computations of complexity.
Physics↗
Tuned and screened range-separated hybrid density functional theory for describing electronic and optical properties of defective gallium nitride
We apply a hybrid density functional theory approach, based on a tuned and screened range-separated hybrid (SRSH) exchange-correlation functional, to describe the optoelectronic properties of defective gallium nitride (GaN). SRSH and time-dependent SRSH (TDSRSH) are tuned to produce accurate energetics for the pristine material and applied to the study of a series of point defects in bulk GaN, a blue light-emitting material that degrades in the presence of defects. We first establish the accuracy of the method by comparing the predicted quasiparticle gap and low-energy excitation spectra of (TD)SRSH and many-body perturbation theory for both pristine GaN and GaN containing a single nitrogen vacancy. Aided by the reduced computational cost of (TD)SRSH, we then report on three additional technologically relevant point defects and defect complexes in GaN: the gallium vacancy, the carbon interstitial, and the carbon-silicon complex. We compute the low-energy optical absorption spectra for these defects and show the presence of defect-centered transitions. Furthermore, by estimating the Stokes shift, we predict, in agreement with previous studies, that the carbon substitutional defect is a candidate for the detrimental yellow luminescence in GaN. Furthermore, this study indicates that TDSRSH is a promising and computationally feasible approach for quantitatively accurate, first-principles modeling of defective semiconductors.
36 MATERIALS SCIENCE↗
Automated Software for Manned Spacecraft - Bridging the Gap from Sci Fi to Reality
With a voice command or a few taps on the console, the spacecraft pivots on a dime at high velocity and gently docks to an orbiting space platform. This is the image most people have of the complex software computations and integrated hardware performance necessary for a spacecraft to successfully perform an automated launch, rendezvous, and docking. Today’s reality is that while computer operations are advancing rapidly, science fiction over-simplifies and over-sells current capabilities. This paper discusses the integration of spacecraft computer automation into the operation of one of the United States’ new Commercial Crew vehicles - the Boeing CST-100 Starliner. Lessons learned by the Boeing Mission Operations team, a private-public partnership with NASA, from conceptual design through real-time operation of the first test flight will be discussed. Focus will center on how operations has learned to use the automated software to their advantage while also knowing how to adjust the automation in response to spacecraft or mission anomalies. One goal of advanced spacecraft automation is the ability to reduce both the crew workload and the ground control footprint while at the same time increasing spacecraft and mission flexibility. Historically, crewed spacecraft required a large number of operators on the ground to use a plethora of tools to compute nominal and contingency mission trajectories. Moving those sophisticated software tools to being onboard the vehicle can reduce the need for such complex ground support. Given that today’s spacecraft software is not yet as capable or as flexible in all circumstances as the computers depicted in movies, there is usually a trade-off between software automation cost and the flexibility of that software resulting in a trade-off between what is performed on the spacecraft and what is left to onboard crew or ground control. For missions that go beyond the Moon, software that autonomously controls nearly every aspect of a crewed mission will become a necessity given the long time delays between the spacecraft and Earth’s ground control teams. The lessons learned by Boeing and its Mission Operations team, through the design and implementation of Starliner’s hardware and software automation, will be able to inform future public and private spacecraft design. As the technologies and capabilities evolve, incorporating lessons learned in successful low Earth orbit commercial crew vehicle missions, spacecraft designs will continue to improve and be able to better enable safe execution of human missions to the Moon and beyond.
Robert C Dempsey↗
Automated Software for Manned Spacecraft - Bridging the Gap from Sci Fi to Reality
With a voice command or a few taps on the console, the spacecraft pivots on a dime at high velocity and gently docks to an orbiting space platform. This is the image most people have of the complex software computations and integrated hardware performance necessary for a spacecraft to successfully perform an automated launch, rendezvous, and docking. Today’s reality is that while computer operations are advancing rapidly, science fiction over-simplifies and over-sells current capabilities. This paper discusses the integration of spacecraft computer automation into the operation of one of the United States’ new Commercial Crew vehicles - the Boeing CST-100 Starliner. Lessons learned by the Boeing Mission Operations team, a private-public partnership with NASA, from conceptual design through real-time operation of the first test flight will be discussed. Focus will center on how operations has learned to use the automated software to their advantage while also knowing how to adjust the automation in response to spacecraft or mission anomalies. One goal of advanced spacecraft automation is the ability to reduce both the crew workload and the ground control footprint while at the same time increasing spacecraft and mission flexibility. Historically, crewed spacecraft required a large number of operators on the ground to use a plethora of tools to compute nominal and contingency mission trajectories. Moving those sophisticated software tools to being onboard the vehicle can reduce the need for such complex ground support. Given that today’s spacecraft software is not yet as capable or as flexible in all circumstances as the computers depicted in movies, there is usually a trade-off between software automation cost and the flexibility of that software resulting in a trade-off between what is performed on the spacecraft and what is left to onboard crew or ground control. For missions that go beyond the Moon, software that autonomously controls nearly every aspect of a crewed mission will become a necessity given the long time delays between the spacecraft and Earth’s ground control teams. The lessons learned by Boeing and its Mission Operations team, through the design and implementation of Starliner’s hardware and software automation, will be able to inform future public and private spacecraft design. As the technologies and capabilities evolve, incorporating lessons learned in successful low Earth orbit commercial crew vehicle missions, spacecraft designs will continue to improve and be able to better enable safe execution of human missions to the Moon and beyond.
Robert C. Dempsey↗
Automated Software for Crewed Spacecraft - Bridging the Gap from Sci Fi to Reality
With a voice command or a few taps on the console, the spacecraft pivots on a dime at high velocity and gently docks to an orbiting space platform. This is the image most people have of the complex software computations and integrated hardware performance necessary for a spacecraft to successfully perform an automated launch, rendezvous, and docking. Today’s reality is that while computer operations are advancing rapidly, science fiction over-simplifies and over-sells current capabilities. This paper discusses the integration of spacecraft computer automation into the operation of one of the United States’ new Commercial Crew vehicles - the Boeing CST-100 Starliner. Lessons learned by the Boeing Mission Operations team, a private-public partnership with NASA, from conceptual design through real-time operation of the first test flight will be discussed. Focus will center on how operations has learned to use the automated software to their advantage while also knowing how to adjust the automation in response to spacecraft or mission anomalies. One goal of advanced spacecraft automation is the ability to reduce both the crew workload and the ground control footprint while at the same time increasing spacecraft and mission flexibility. Historically, crewed spacecraft required a large number of operators on the ground to use a plethora of tools to compute nominal and contingency mission trajectories. Moving those sophisticated software tools to being onboard the vehicle can reduce the need for such complex ground support. Given that today’s spacecraft software is not yet as capable or as flexible in all circumstances as the computers depicted in movies, there is usually a trade-off between software automation cost and the flexibility of that software resulting in a trade-off between what is performed on the spacecraft and what is left to onboard crew or ground control. For missions that go beyond the Moon, software that autonomously controls nearly every aspect of a crewed mission will become a necessity given the long time delays between the spacecraft and Earth’s ground control teams. The lessons learned by Boeing and its Mission Operations team, through the design and implementation of Starliner’s hardware and software automation, will be able to inform future public and private spacecraft design. As the technologies and capabilities evolve, incorporating lessons learned in successful low Earth orbit commercial crew vehicle missions, spacecraft designs will continue to improve and be able to better enable safe execution of human missions to the Moon and beyond.
Robert C Dempsey↗
Enabling machine learning-ready HPC ensembles with Merlin
With the growing complexity of computational and experimental facilities, many scientific researchers are turning to machine learning (ML) techniques to analyze large scale ensemble data. With complexities such as multi-component workflows, heterogeneous machine architectures, parallel file systems, and batch scheduling, care must be taken to facilitate this analysis in a high performance computing (HPC) environment. Here, we present Merlin, a workflow framework to enable large ML-friendly ensembles of scientific HPC simulations. By augmenting traditional HPC with distributed compute technologies, Merlin aims to lower the barrier for scientific subject matter experts to incorporate ML into their analysis. As a producer–consumer workflow model, Merlin enables multi-machine, cross-batch job, dynamically allocated yet persistent workflows capable of utilizing surge-compute resources. Key features of Merlin are a flexible HPC-centric interface, low per-task overhead, multi-tiered fault recovery, and a hierarchical sampling algorithm that allows for $\mathscr{O}$(N) task execution and $\mathscr{O}$(N ln N) task queuing to ensembles of millions of tasks. In addition to Merlin’s design, we test the algorithm’s performance in an HPC center and demonstrate the ability to enqueue 40 million simulations in 100 s, with a 30 millisecond per-task overhead that is independent of ensemble size. Finally, we describe some example applications that Merlin has enabled on leadership-class HPC resources, such as the ML-augmented optimization of nuclear fusion experiments and the calibration of infectious disease models to study the progression of and possible mitigation strategies for COVID-19.
97 MATHEMATICS AND COMPUTING↗
Variable-Complexity Multidisciplinary Optimization on Parallel Computers
This report covers work conducted under grant NAG1-1562 for the NASA High Performance Computing and Communications Program (HPCCP) from December 7, 1993, to December 31, 1997. The objective of the research was to develop new multidisciplinary design optimization (MDO) techniques which exploit parallel computing to reduce the computational burden of aircraft MDO. The design of the High-Speed Civil Transport (HSCT) air-craft was selected as a test case to demonstrate the utility of our MDO methods. The three major tasks of this research grant included: development of parallel multipoint approximation methods for the aerodynamic design of the HSCT, use of parallel multipoint approximation methods for structural optimization of the HSCT, mathematical and algorithmic development including support in the integration of parallel computation for items (1) and (2). These tasks have been accomplished with the development of a response surface methodology that incorporates multi-fidelity models. For the aerodynamic design we were able to optimize with up to 20 design variables using hundreds of expensive Euler analyses together with thousands of inexpensive linear theory simulations. We have thereby demonstrated the application of CFD to a large aerodynamic design problem. For the predicting structural weight we were able to combine hundreds of structural optimizations of refined finite element models with thousands of optimizations based on coarse models. Computations have been carried out on the Intel Paragon with up to 128 nodes. The parallel computation allowed us to perform combined aerodynamic-structural optimization using state of the art models of a complex aircraft configurations.
Grossman, Bernard↗
The engineering design integration (EDIN) system
A digital computer program complex for the evaluation of aerospace vehicle preliminary designs is described. The system consists of a Univac 1100 series computer and peripherals using the Exec 8 operating system, a set of demand access terminals of the alphanumeric and graphics types, and a library of independent computer programs. Modification of the partial run streams, data base maintenance and construction, and control of program sequencing are provided by a data manipulation program called the DLG processor. The executive control of library program execution is performed by the Univac Exec 8 operating system through a user established run stream. A combination of demand and batch operations is employed in the evaluation of preliminary designs. Applications accomplished with the EDIN system are described.
Glatt, C. R.↗
A general method for computing the total solar radiation force on complex spacecraft structures
The method circumvents many of the existing difficulties in computational logic presently encountered in the direct analytical or numerical evaluation of the appropriate surface integral. It may be applied to complex spacecraft structures for computing the total force arising from either specular or diffuse reflection or even from non-Lambertian reflection and re-radiation.
Chan, F. K.↗
Hybrid Analysis of Fusion Data for Online Understanding of Complex Science on Extreme Scale Computers
The current practice for fusion scientists running first principle simulations on high performance computing plat-forms is to either run their simulations and output their data for post-hoc analysis, or to place in situ analytics into their code. In this paper we examine a complex workflow using XGC fusions simulation run on the Oak Ridge Leadership Computing Facility's supercomputer Summit, which also involve three anal-yses as part of the results necessary for scientific discovery. We discuss the challenges faced when implementing these algorithms and present an original hybrid staging technique to help enable the physicists to make discoveries during the execution of the simulation. By creating this infrastructure, we can examine complicated physics results, which may not have been possible without the infrastructure. For example, our work enables the online visualization of turbulent homoclinic tangle around the magnetic X-point, breaking the last confinement surface. This visualization could help fusion scientists to better understand and improve the turbulence spread of plasma exhaust heat, which is crucial toward realizing plasmas beyond the currently accessible physics regimes of present-day tokamak reactors. The physics of turbulent homoclinic tangle will be reported in a future physics publication, by utilizing the original online analysis/visualization framework presented in this paper.
Suchyta, Eric↗
Towards robust and scalable dispatch modeling of long-duration energy storage
Not Available
Guerra, Omar J.↗
An Improved Wake Vortex Tracking Algorithm for Multiple Aircraft
The accurate tracking of vortex evolution from Large Eddy Simulation (LES) data is a complex and computationally intensive problem. The vortex tracking requires the analysis of very large three-dimensional and time-varying datasets. The complexity of the problem is further compounded by the fact that these vortices are embedded in a background turbulence field, and they may interact with the ground surface. Another level of complication can arise, if vortices from multiple aircrafts are simulated. This paper presents a new technique for post-processing LES data to obtain wake vortex tracks and wake intensities. The new approach isolates vortices by defining "regions of interest" (ROI) around each vortex and has the ability to identify vortex pairs from multiple aircraft. The paper describes the new methodology for tracking wake vortices and presents application of the technique for single and multiple aircraft.
Switzer, George F.↗
Toward large eddy simulation of turbulent flow over an airfoil
The flow field over an airfoil contains several distinct flow characteristics, e.g. laminar, transitional, turbulent boundary layer flow, flow separation, unstable free shear layers, and a wake. This diversity of flow regimes taxes the presently available Reynolds averaged turbulence models. Such models are generally tuned to predict a particular flow regime, and adjustments are necessary for the prediction of a different flow regime. Similar difficulties are likely to emerge when the large eddy simulation technique is applied with the widely used Smagorinsky model. This model has not been successful in correctly representing different turbulent flow fields with a single universal constant and has an incorrect near-wall behavior. Germano et al. (1991) and Ghosal, Lund & Moin have developed a new subgrid-scale model, the dynamic model, which is very promising in alleviating many of the persistent inadequacies of the Smagorinsky model: the model coefficient is computed dynamically as the calculation progresses rather than input a priori. The model has been remarkably successful in prediction of several turbulent and transitional flows. We plan to simulate turbulent flow over a '2D' airfoil using the large eddy simulation technique. Our primary objective is to assess the performance of the newly developed dynamic subgrid-scale model for computation of complex flows about aircraft components and to compare the results with those obtained using the Reynolds average approach and experiments. The present computation represents the first application of large eddy simulation to a flow of aeronautical interest and a key demonstration of the capabilities of the large eddy simulation technique.
Choi, Haecheon↗
Domain Decomposition By the Advancing-Partition Method
A new method of domain decomposition has been developed for generating unstructured grids in subdomains either sequentially or using multiple computers in parallel. Domain decomposition is a crucial and challenging step for parallel grid generation. Prior methods are generally based on auxiliary, complex, and computationally intensive operations for defining partition interfaces and usually produce grids of lower quality than those generated in single domains. The new technique, referred to as "Advancing Partition," is based on the Advancing-Front method, which partitions a domain as part of the volume mesh generation in a consistent and "natural" way. The benefits of this approach are: 1) the process of domain decomposition is highly automated, 2) partitioning of domain does not compromise the quality of the generated grids, and 3) the computational overhead for domain decomposition is minimal. The new method has been implemented in NASA's unstructured grid generation code VGRID.
Pirzadeh, Shahyar Z.↗
Domain Decomposition By the Advancing-Partition Method for Parallel Unstructured Grid Generation
A new method of domain decomposition has been developed for generating unstructured grids in subdomains either sequentially or using multiple computers in parallel. Domain decomposition is a crucial and challenging step for parallel grid generation. Prior methods are generally based on auxiliary, complex, and computationally intensive operations for defining partition interfaces and usually produce grids of lower quality than those generated in single domains. The new technique, referred to as "Advancing Partition," is based on the Advancing-Front method, which partitions a domain as part of the volume mesh generation in a consistent and "natural" way. The benefits of this approach are: 1) the process of domain decomposition is highly automated, 2) partitioning of domain does not compromise the quality of the generated grids, and 3) the computational overhead for domain decomposition is minimal. The new method has been implemented in NASA's unstructured grid generation code VGRID.
Pirzadeh, Shahyar Z.↗
Wind turbine generator application places unique demands on tower design and materials
The most relevant contractual tower design requirements and goal for the Mod-1 tower are related to steel truss tower construction, cost-effective state-of-the-art design, a design life of 30 years, and maximum wind conditions of 120 mph at 30 feet elevation. The Mod-1 tower design approach was an iterative process. Static design loads were calculated and member sizes and overall geometry chosen with the use of finite element computer techniques. Initial tower dynamic characteristics were then combined with the dynamic properties of the other wind turbine components, and a series of complex dynamic computer programs were run to establish a dynamic load set and then a second tower design.
Kita, J. P.↗
Inference of bipolar neutrino flavor oscillations near a core-collapse supernova based on multiple measurements at Earth
Neutrinos in compact-object environments, such as core-collapse supernovae, can experience various kinds of collective effects in flavor space, engendered by neutrino-neutrino interactions. These include “bipolar” collective oscillations, which are exhibited by neutrino ensembles where different flavors dominate at different energies. Considering the importance of neutrinos in the dynamics and nucleosynthesis in these environments, it is desirable to ascertain whether an Earth-based detection could contain signatures of bipolar oscillations that occurred within a supernova envelope. To that end, we, in this study, continue examining a cost-function formulation of statistical data assimilation (SDA) to infer solutions to a small-scale model of neutrino flavor transformation. SDA is an inference paradigm designed to optimize a model with sparse data. Our model consists of two monoenergetic neutrino beams with different energies emanating from a source and coherently interacting with each other and with a matter background, with radially varying interaction strengths. We attempt to infer flavor transformation histories of these beams using simulated measurements of the flavor content at locations “in vacuum” (that is, far from the source), which could in principle correspond to Earth-based detectors. Within the scope of this small-scale model, we found that: (i) based on such measurements, the SDA procedure is able to infer whether bipolar oscillations had occurred within the protoneutron star envelope, and (ii) if the measurements sample the full amplitude of the neutrino oscillations in vacuum, then the amplitude of the prior bipolar oscillations is well predicted. This result intimates that the inference paradigm can well complement numerical integration codes, via its ability to infer flavor evolution at physically inaccessible locations.
79 ASTRONOMY AND ASTROPHYSICS↗