Search NASA⌕ Search

SEARCH · Search NASA

Results for “complex system theory”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Pseudo-fragment approach for extended systems derived from linear-scaling DFT

We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which arc optimized either for the accurate description of pristine, bulk-like Wannier functions, or for the in situ treatment of deformations induced by defective constituents such as boundaries or impurities. Our method enables one to identify the regions of an extended system which require dedicated optimization of the Kohn-Sham degrees of freedom, and provides the user with a reliable estimation of the errors-if any-induced by the locality of the approach. Such a method facilitates on the one hand an effective reduction of the computational degrees of freedom needed to simulate systems at the nanoscale, while in turn providing a description that can be straightforwardly put in relation to effective models, like tight binding Hamiltonians. In conclusion, we present our methodology with SiC nanotube-like cages as a test bed. Nonetheless, the wavelet-based method employed in this paper makes possible calculation of systems with different dimensionalities, including slabs and fully periodic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Accurate and efficient description of interacting carriers in quantum nanostructures by selected configuration interaction and perturbation theory

In this paper, we present a method to accurately and efficiently calculate many-body states of interacting carriers in quantum nanostructures based on a combination of iterative selection of configurations and perturbation theory. This method enables investigations of large excitonic complexes and multielectron systems with near full configuration interaction accuracy, even though only a small subspace of the full many-body Hilbert space is sampled, thus saving orders of magnitudes in computational resources. Important advantages of this method are that the convergence is controlled by a single parameter, the threshold, and that ground and excited states can be treated on an equal footing. On the example of InAsP nanowire quantum dots described using a million-atom tight-binding approach, we demonstrate the extreme efficiency of the method by numerical studies of large excitonic complexes filling up to the fourth electronic shell. We find that the method generally converges fast as a function of the threshold, profiting from a significant acceleration due to the perturbative corrections. The role of the choice of single-particle basis states is discussed. It is found that the algorithm converges faster in the Hartree-Fock basis only for highly charged systems, where Coulomb repulsion dominates. Finally, based on the observation that second-order perturbative energy corrections only depend on off-diagonal elements of the many-body Hamiltonian, we present a way to accurately calculate many-body states that requires only a relatively small number of Coulomb matrix elements.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Inertial Motion-Tracking Technology for Virtual 3-D

In the 1990s, NASA pioneered virtual reality research. The concept was present long before, but, prior to this, the technology did not exist to make a viable virtual reality system. Scientists had theories and ideas they knew that the concept had potential, but the computers of the 1970s and 1980s were not fast enough, sensors were heavy and cumbersome, and people had difficulty blending fluidly with the machines. Scientists at Ames Research Center built upon the research of previous decades and put the necessary technology behind them, making the theories of virtual reality a reality. Virtual reality systems depend on complex motion-tracking sensors to convey information between the user and the computer to give the user the feeling that he is operating in the real world. These motion-tracking sensors measure and report an object s position and orientation as it changes. A simple example of motion tracking would be the cursor on a computer screen moving in correspondence to the shifting of the mouse. Tracking in 3-D, necessary to create virtual reality, however, is much more complex. To be successful, the perspective of the virtual image seen on the computer must be an accurate representation of what is seen in the real world. As the user s head or camera moves, turns, or tilts, the computer-generated environment must change accordingly with no noticeable lag, jitter, or distortion. Historically, the lack of smooth and rapid tracking of the user s motion has thwarted the widespread use of immersive 3-D computer graphics. NASA uses virtual reality technology for a variety of purposes, mostly training of astronauts. The actual missions are costly and dangerous, so any opportunity the crews have to practice their maneuvering in accurate situations before the mission is valuable and instructive. For that purpose, NASA has funded a great deal of virtual reality research, and benefited from the results.

Source record↗
NASA NTRS2023

Identifying and Documenting Expert Knowledge, A Practical Study of Design Patterns

Globalization, powered by digitization, is increasing technology growth and knowledge transfer rates to levels not seen in the previous 3500 years, obscuring absolute truth and accelerating rates of innovation and production. Competing,or remaining competitive, in this global marketplace requires a learning organization adopt a method of capture, retention, and reuse for demonstrated tacit knowledge to accelerate the development of increasingly complex systems of high quality at a reasonable cost. The architectural theory of Patterns and Pattern Language is a validated methodology for mining tacit domain knowledge from a proven system. This work applies architectural theory to a multi-year development experiment and captures exposed knowledgeas a design patternin a model based systems engineering tool, demonstrating applicability ofdigital engineering initiativesin thedescription and reuse of expert design knowledge.By creating and archiving model based expressions of expert knowledge,a learning organization canimprovepractical decision making and avoid uninformed concept phase decision making

systems engineering↗
DOE OSTI2025

A stress-sensitive precipitate nucleation model beyond classical nucleation theory

The dynamic evolution of precipitates and second phases dictates the strength and stability of most engineering alloys. By design, or as a consequence of thermo-mechanical aging, engineering metals and alloys often form precipitates of second phases when subjecting to diverse thermal and mechanical loads. Precipitation is governed by several factors, including the alloy’s composition, processing/operating temperature, and stresses — either as a result of external loads or from residual stresses. However, state-of-the-art models for precipitate nucleation (i.e., classical nucleation theory) typically lacks consistent method to capture the effects of externally applied and/or internal stresses on nucleation; thereby severely limiting the applicability of these models to complex materials systems and to representative loading scenarios. Here, in this work, we extend upon classical nucleation theory to account for the effect of stresses on precipitation kinetics and thermodynamics. This is achieved via the use of an Eshelbian micromechanics framework keeping track of (i) the stress build up resulting from second phase formation as a function of mechanical load and, (ii) the effects of dislocations on precipitate formation. This new model is applied to σ precipitate in Fe–Cr binary alloys and M 23 C 6 precipitate in 316H stainless steel (SS). Simulations demonstrate the important role of both the remotely applied loads and dislocation pile ups on precipitate nucleation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics

Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations [A. M. N. Niklasson et al., J. Chem. Phys. 144, 234101 (2016)] is adapted to the most recent shadow potential formulations of extended Lagrangian Born–Oppenheimer molecular dynamics, including fractional molecular-orbital occupation numbers [A. M. N. Niklasson, J. Chem. Phys. 152, 104103 (2020) and A. M. N. Niklasson, Eur. Phys. J. B 94, 164 (2021)], which enables stable simulations of sensitive complex chemical systems with unsteady charge solutions. The proposed formulation includes a preconditioned Krylov subspace approximation for the integration of the extended electronic degrees of freedom, which requires quantum response calculations for electronic states with fractional occupation numbers. For the response calculations, we introduce a graph-based canonical quantum perturbation theory that can be performed with the same natural parallelism and linear scaling complexity as the graph-based electronic structure calculations for the unperturbed ground state. Further, the proposed techniques are particularly well-suited for semi-empirical electronic structure theory, and the methods are demonstrated using self-consistent charge density-functional tight-binding theory both for the acceleration of self-consistent field calculations and for quantum-mechanical molecular dynamics simulations. Graph-based techniques combined with the semi-empirical theory enable stable simulations of large, complex chemical systems, including tens-of-thousands of atoms.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1986

COFS 1: Beam dynamics and control technology overview

The Control of Flexible Structures (COFS) 1 Project provides the invaluable opportunity to test, validate, and measure the effectiveness of theories, structural concepts, control systems, and flight certification processes for future missions through a research program focusing on multiple issues in large flexible structures, dynamics, and controls. The COFS 1 Project consists of a series of ground and flight activities building progressively from modeling and dynamic characterization of large space systems to the more complex issues of flexible-body control. The program objectives are to: determine the degree to which theory and ground testing can predict flight performance of next-generation low-frequency structures; evaluate structural fidelity of representative next-generation large deployable precision structure; assess math modeling requirements for large lightweight complex systems on which ground test results are questionable; determine degree to which scale model analysis and tests can be correlated to full-scale performance; evaluate system identification and state estimation algorithms on complex lightweight structures in the space environment; evaluate and verify controls/structures modeling capability; evaluate control laws and control systems; and evaluate damping effects in micro-g environment.

Allen, John L.↗
NASA NTRS1998

Explaining Synthesized Software

Motivated by NASA's need for high-assurance software, NASA Ames' Amphion project has developed a generic program generation system based on deductive synthesis. Amphion has a number of advantages, such as the ability to develop a new synthesis system simply by writing a declarative domain theory. However, as a practical matter, the validation of the domain theory for such a system is problematic because the link between generated programs and the domain theory is complex. As a result, when generated programs do not behave as expected, it is difficult to isolate the cause, whether it be an incorrect problem specification or an error in the domain theory. This paper describes a tool we are developing that provides formal traceability between specifications and generated code for deductive synthesis systems. It is based on extensive instrumentation of the refutation-based theorem prover used to synthesize programs. It takes augmented proof structures and abstracts them to provide explanations of the relation between a specification, a domain theory, and synthesized code. In generating these explanations, the tool exploits the structure of Amphion domain theories, so the end user is not confronted with the intricacies of raw proof traces. This tool is crucial for the validation of domain theories as well as being important in everyday use of the code synthesis system. It plays an important role in validation because when generated programs exhibit incorrect behavior, it provides the links that can be traced to identify errors in specifications or domain theory. It plays an important role in the everyday use of the synthesis system by explaining to users what parts of a specification or of the domain theory contribute to what pieces of a generated program. Comments are inserted into the synthesized code that document these explanations.

VanBaalen, Jeffrey↗
DOE OSTI2015

Speckle contrast diffuse correlation tomography of complex turbid medium flow

Purpose: Developed herein is a three-dimensional (3D) flow contrast imaging system leveraging advancements in the extension of laser speckle contrast imaging theories to deep tissues along with our recently developed finite-element diffuse correlation tomography (DCT) reconstruction scheme. This technique, termed speckle contrast diffuse correlation tomography (scDCT), enables incorporation of complex optical property heterogeneities and sample boundaries. When combined with a reflectance-based design, this system facilitates a rapid segue into flow contrast imaging of larger, in vivo applications such as humans. Methods: A highly sensitive CCD camera was integrated into a reflectance-based optical system. Four long-coherence laser source positions were coupled to an optical switch for sequencing of tomographic data acquisition providing multiple projections through the sample. This system was investigated through incorporation of liquid and solid tissue-like phantoms exhibiting optical properties and flow characteristics typical of human tissues. Computer simulations were also performed for comparisons. A uniquely encountered smear correction algorithm was employed to correct point-source illumination contributions during image capture with the frame-transfer CCD and reflectance setup. Results: Measurements with scDCT on a homogeneous liquid phantom showed that speckle contrast-based deep flow indices were within 12% of those from standard DCT. Inclusion of a solid phantom submerged below the liquid phantom surface allowed for heterogeneity detection and validation. The heterogeneity was identified successfully by reconstructed 3D flow contrast tomography with scDCT. The heterogeneity center and dimensions and averaged relative flow (within 3%) and localization were in agreement with actuality and computer simulations, respectively. Conclusions: A custom cost-effective CCD-based reflectance 3D flow imaging system demonstrated rapid acquisition of dense boundary data and, with further studies, a high potential for translatability to real tissues with arbitrary boundaries. A requisite correction was also found for measurements in the fashion of scDCT to recover accurate speckle contrast of deep tissues.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

Self-organized topology of recurrence-based complex networks

With the rapid technological advancement, network is almost everywhere in our daily life. Network theory leads to a new way to investigate the dynamics of complex systems. As a result, many methods are proposed to construct a network from nonlinear time series, including the partition of state space, visibility graph, nearest neighbors, and recurrence approaches. However, most previous works focus on deriving the adjacency matrix to represent the complex network and extract new network-theoretic measures. Although the adjacency matrix provides connectivity information of nodes and edges, the network geometry can take variable forms. The research objective of this article is to develop a self-organizing approach to derive the steady geometric structure of a network from the adjacency matrix. We simulate the recurrence network as a physical system by treating the edges as springs and the nodes as electrically charged particles. Then, force-directed algorithms are developed to automatically organize the network geometry by minimizing the system energy. Further, a set of experiments were designed to investigate important factors (i.e., dynamical systems, network construction methods, force-model parameter, nonhomogeneous distribution) affecting this self-organizing process. Interestingly, experimental results show that the self-organized geometry recovers the attractor of a dynamical system that produced the adjacency matrix. This research addresses a question, i.e., “what is the self-organizing geometry of a recurrence network?” and provides a new way to reproduce the attractor or time series from the recurrence plot. As a result, novel network-theoretic measures (e.g., average path length and proximity ratio) can be achieved based on actual node-to-node distances in the self-organized network topology. The paper brings the physical models into the recurrence analysis and discloses the spatial geometry of recurrence networks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Accelerating lattice gauge theory studies with Agentic AI

Lattice gauge theory research, with its computationally intensive simulations and complex multi‑stage workflows, is well positioned to benefit from agentic AI systems. We demonstrate how such tools can support key components of lattice gauge theory research, including novel simulation code development using standard LQCD frameworks, HPC job orchestration, simulation data analysis, and expert‑guided tuning of algorithmic parameters such as Hasenbusch mass preconditioning and multigrid solvers. Our results show that agentic AI can reduce manual effort, improve productivity, and accelerate the research cycle while maintaining essential human oversight.

Ayyar, Venkitesh [Fermilab]↗
DOE OSTI2015

Relativistic configuration interaction plus linearized-coupled-cluster calculations of U 2 + energies, g factors, transition rates, and lifetimes

In this study, excitation energies, term designations, g factors, transition rates, and lifetimes of U 2+ are determined using a relativistic configuration interaction (CI) + linearized-coupled-cluster (LCC) approach. The CI-LCC energies are compared with CI + many-body-perturbation-theory (MBPT) and available experimental energies. Close agreement has been found with experiment, within hundreds of cm -1 . In addition, lifetimes of higher levels have been calculated for comparison with three experimentally measured lifetimes, and close agreement has been found within the experimental error. CI-LCC calculations constitute a benchmark test of the CI + all-order method in complex relativistic systems such as actinides and their ions with many valence electrons. The theory yields many energy levels, g factors, transition rates, and lifetimes of U 2+ that are not available from experiment. Lastly, the theory can be applied to other multivalence atoms and ions, which would be of interest to many applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Continuum Microkinetic Rate Theory of Lattice Systems: Formalization, Current Limitations, and a Possible Basis for Continuum Rate Theory

A broad class of reaction networks are controlled not by any thermodynamic ensemble but by rates and are referred to as “kinetically constrained”. Here in this paper, microkinetic rate theory is extended into a model of arbitrarily complex reaction networks. This microkinetic rate theory takes a form where the constraints imposed by kinetically constrained systems apply naturally. This model is compared to numerically complete results and is shown to be quantitatively predictive. Model deviations are shown to emerge for systems with incomplete mixing. Finally, this model is analytical and may serve as a basis for device and continuum scale rate modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

Robust root clustering for linear uncertain systems using generalized Lyapunov theory

Consideration is given to the problem of matrix root clustering in subregions of a complex plane for linear state space models with real parameter uncertainty. The nominal matrix root clustering theory of Gutman & Jury (1981) using the generalized Liapunov equation is extended to the perturbed matrix case, and bounds are derived on the perturbation to maintain root clustering inside a given region. The theory makes it possible to obtain an explicit relationship between the parameters of the root clustering region and the uncertainty range of the parameter space.

Yedavalli, R. K.↗
DOE OSTI2021

A science paradigm shift is needed for Earth and Environmental Systems Sciences (EESS) to integrate Knowledge-Guided Artificial Intelligence (KGAI) and lead new EESS-KGAI theories

The focal area of this white paper is learning from complex data through the use of AI techniques and AI-derived model components. Specifically, we advocate for research programs to develop knowledge-guided AI (KGAI) in the Earth and Environmental Systems sciences (EESS) as a basic research paradigm that is separate from (but supports) any specific Earth system model, modeling components, and modeling workflows, and even separates from specific hypothesis-driven questions about individual Earth system processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Accelerating Instanton Theory with the Line Integral Nudged Elastic Band Method and Gaussian Process Regression

Quantum tunneling plays a fundamental role in many chemical reactions, particularly proton transfer processes. Ring polymer instanton theory offers a practical framework for computing tunneling rates in complex molecular systems. However, applying the ring polymer instanton method with a potential energy surface generated on-the-fly using electronic structure calculations can be computationally demanding. Here, in this work, we present a new efficient implementation of the ring polymer instanton method by combining the Line Integral Nudged Elastic Band (LI-NEB) approach with Gaussian Process Regression (GPR). We benchmarked this method on prototypical ground-state proton transfer systems, including the benchmark gas-phase hydrogen abstraction reaction H + CH 4 → H 2 + CH 3 , malonaldehyde, and Z-3-amino-propenal (aminopropenal). Our results show that this approach is an order of magnitude faster than traditional instanton algorithms while maintaining excellent agreement with their tunneling rates. This development opens the door to studying proton transfer in larger systems with improved efficiency.

chemical physics↗
DOE OSTI2016

Construction of the landscape for multi-stable systems: Potential landscape, quasi-potential, A-type integral and beyond

Motivated by the famous Waddington’s epigenetic landscape metaphor in developmental biology, biophysicists and applied mathematicians made different proposals to construct the landscape for multi-stable complex systems. We aim to summarize and elucidate the relationships among these theories from a mathematical point of view. We systematically investigate and compare three different but closely related realizations in the recent literature: the Wang’s potential landscape theory from steady state distribution of stochastic differential equations (SDEs), the Freidlin-Wentzell quasi-potential from the large deviation theory, and the construction through SDE decomposition and A-type integral. We revisit that the quasi-potential is the zero noise limit of the potential landscape, and the potential function in the third proposal coincides with the quasi-potential. We compare the difference between local and global quasi-potential through the viewpoint of exchange of limit order for time and noise amplitude. We argue that local quasi-potentials are responsible for getting transition rates between neighboring stable states, while the global quasi-potential mainly characterizes the residence time of the states as the system reaches stationarity. The difference between these two is prominent when the transitivity property is broken. The most probable transition path by minimizing the Onsager-Machlup or Freidlin-Wentzell action functional is also discussed. As a consequence of the established connections among different proposals, we arrive at the novel result which guarantees the existence of SDE decomposition while denies its uniqueness in general cases. It is, therefore, clarified that the A-type integral is more appropriate to be applied to the decomposed SDEs rather than its primitive form as believed by previous researchers. Our results contribute to a deeper understanding of landscape theories for biological systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗