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At least 271 records · Page 15

All sources NASA NTRS DOE OSTI

DOE OSTI2026

Realization of a Quantum Slide Rule for 1+1 Dimensional Quantum Field Theories Using Josephson Superconducting Circuits

We have built a special type of electronic circuit—a “superconducting quantum simulator”—that allows us to mimic the behavior of complex quantum systems that are impossible to compute with ordinary computers. Our device is a long transmission line made of thousands of tiny superconducting junctions, acting as a one-dimensional “vacuum” for microwave photons. By terminating this line with a tunable, weak Josephson junction, we can control how strongly photons interact with each other.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2022

Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory

Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger than otherwise possible. While increasingly complex and interesting systems have been successfully tackled with relatively simple functional approximations, there has also been increasing awareness that these functionals tend to fail for certain classes of approximations. Here I review the fundamental challenges the approximate functionals have in describing double excitations and charge-transfer excitations, which are two of the most common impediments for the theory to be applied in a black-box way. At the same time, I describe the progress made in recent decades in developing functional approximations that give useful predictions for these excitations.

Chemistry↗

DOE OSTI2024

Phase Diagrams of Alloys and Their Hydrides via On-Lattice Graph Neural Networks and Limited Training Data

Efficient prediction of sampling-intensive thermodynamic properties is needed to evaluate material performance and permit high-throughput materials modeling for a diverse array of technology applications. To alleviate the prohibitive computational expense of high-throughput configurational sampling with density functional theory (DFT), surrogate modeling strategies like cluster expansion are many orders of magnitude more efficient but can be difficult to construct in systems with high compositional complexity. We therefore employ minimal-complexity graph neural network models that accurately predict and can even extrapolate to out-of-train distribution formation energies of DFT-relaxed structures from an ideal (unrelaxed) crystallographic representation. This enables the large-scale sampling necessary for various thermodynamic property predictions that may otherwise be intractable and can be achieved with small training data sets. Two exemplars, optimizing the thermodynamic stability of low-density high-entropy alloys and modulating the plateau pressure of hydrogen in metal alloys, demonstrate the power of this approach, which can be extended to a variety of materials discovery and modeling problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Study of Self-Interaction Errors in Density Functional Calculations of Magnetic Exchange Coupling Constants Using Three Self-Interaction Correction Methods

We examine the role of self-interaction errors (SIE) removal on the evaluation of magnetic exchange coupling constants. In particular we analyze the effect of scaling down the self-interaction-correction (SIC) for three non-empirical density functional approximations (DFAs) namely, the local spin density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation, and recent SCAN family of meta-GGA functionals. To this end, we employ three one-electron SIC methods: Perdew-Zunger [Perdew, J. P.; Zunger, A. Phys. Rev. B, 1981, 23, 5048] SIC, the orbitalwise scaled SIC method [Vydrov, O. A. et al., J. Chem. Phys. 2006, 124, 094108], and the recent local scaling method [Zope, R. R. et al., J. Chem. Phys. 2019, 151, 214108]. We compute the magnetic exchange coupling constants using the spin projection and non projection approaches for sets of molecules composed of dinuclear and polynuclear H-He models, organic radical molecules, and chlorocuprate, and compare these results against accurate theories and experiment. Our results show that for the systems that mainly consist of single electron regions, PZSIC performs well but for more complex organic systems and the chlorcuprates, an overcorrecting tendency of PZSIC combined with the DFAs utilized in this work is more pronounced, and in such cases LSIC with kinetic energy density ratio performs better than PZSIC. Furthermore, analysis of the results in terms of SIC corrections to the density and to the total energy shows that both density and energy correction are required to obtain an improved prediction of magnetic exchange couplings.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1990

Three-dimensional potential flows from functions of a 3D complex variable

Potential, or ideal, flow velocities can be found from the gradient of an harmonic function. An ordinary complex valued analytic function can be written as the sum of two real valued functions, both of which are harmonic. Thus, 2D complex valued functions serve as a source of functions that describe two-dimensional potential flows. However, this use of complex variables has been limited to two-dimensions. Recently, a new system of three-dimensional complex variables has been developed at the NASA Ames Research Center. As a step toward application of this theory to the analysis of 3D potential flow, several functions of a three-dimensional complex variable have been investigated. The results for two such functions, the 3D exponential and 3D logarithm, are presented in this paper. Potential flows found from these functions are investigated. Important characteristics of these flows fields are noted.

Kelly, Patrick↗

NASA NTRS1995

A linguistic geometry for 3D strategic planning

This paper is a new step in the development and application of the Linguistic Geometry. This formal theory is intended to discover the inner properties of human expert heuristics, which have been successful in a certain class of complex control systems, and apply them to different systems. In this paper we investigate heuristics extracted in the form of hierarchical networks of planning paths of autonomous agents. Employing Linguistic Geometry tools the dynamic hierarchy of networks is represented as a hierarchy of formal attribute languages. The main ideas of this methodology are shown in this paper on the new pilot example of the solution of the extremely complex 3D optimization problem of strategic planning for the space combat of autonomous vehicles. This example demonstrates deep and highly selective search in comparison with conventional search algorithms.

Stilman, Boris↗

NASA NTRS1999

Cellular Decomposition Based Hybrid-Hierarchical Control Systems with Applications to Flight Management Systems

The work in this research project has been focused on the construction of a hierarchical hybrid control theory which is applicable to flight management systems. The motivation and underlying philosophical position for this work has been that the scale, inherent complexity and the large number of agents (aircraft) involved in an air traffic system imply that a hierarchical modelling and control methodology is required for its management and real time control. In the current work the complex discrete or continuous state space of a system with a small number of agents is aggregated in such a way that discrete (finite state machine or supervisory automaton) controlled dynamics are abstracted from the system's behaviour. High level control may then be either directly applied at this abstracted level, or, if this is in itself of significant complexity, further layers of abstractions may be created to produce a system with an acceptable degree of complexity at each level. By the nature of this construction, high level commands are necessarily realizable at lower levels in the system.

Caines, P. E.↗

DOE OSTI2023

Automated Symbolic Upscaling: 2. Model Generation for Extended Applicability Regimes

Abstract In this second part of the two paper series, we detail an algorithmic procedure for systematically implementing the generalized closure form strategy presented in Part 1. This strategy extends the applicability of homogenized models with respect to classical homogenization theory, as demonstrated in Part 1 where upscaled models are rigorously derived in moderately reactive physical regimes. After encoding the algorithm into Symbolica, an automated upscaling framework, we upscale two reactive mass transport problems and numerically validate the resulting nonlinear homogenized models by showing the absolute error estimates predicted by homogenization theory are satisfied. In both problems, nontrivial closure forms and closure problems are automatically formulated using the encoded strategy with no human interaction, nor prior knowledge regarding the closure required for the systems. We hope these demonstrations spark further interest in automated analytical frameworks for multiscale modeling, as such capabilities are invaluable for generating rigorous multiscale models of complex phenomena in porous media.

Pietrzyk, Kyle↗

DOE OSTI2021

Cold ion beam in a storage ring as a platform for large-scale quantum computers and simulators: Challenges and directions for research and development

The purpose of this paper is to evaluate the possibility of constructing a large-scale storage-ring-type ion-trap system capable of storing, cooling, and controlling a large number of ions as a platform for scalable quantum computing (QC) and quantum simulations. In such a trap, the ions form a crystalline beam moving along a circular path with a constant velocity determined by the frequency and intensity of the cooling lasers. In this paper, we consider a large leap forward in terms of the number of ions that serve as qubits in QC, from fewer than 100 available in state of the art linear ion-trap devices today to an order of 10 5 crystallized ions in the storage-ring setup. This new trap design unifies two different concepts: the storage rings of charged particles and the linear ion traps used for QC and mass spectrometry. In this paper, we use the language of particle accelerators to discuss the ion state and dynamics. We outline the differences between the above concepts, analyze challenges of the large ring with a revolving chain of ions, and propose goals for the research and development required to enable future quantum computers with 1000 times more qubits than available today. The challenge of creating such a large-scale quantum system while maintaining the necessary coherence of the qubits and the high fidelity of quantum logic operations is significant. Performing analog quantum simulations may be an achievable initial goal for such a device. Quantum calculations and simulations of complex quantum systems will move forward both the fundamental science and the applied research. Nuclear and particle physics, many-body quantum systems, lattice gauge theories, and nuclear structure calculations are just a few examples in which a large-scale quantum simulation system will become a very powerful tool to move forward our understanding of nature.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Stochastic density functional theory combined with Langevin dynamics for warm dense matter

Here, this study overviews and extends a recently developed stochastic finite-temperature Kohn-Sham density functional theory to study warm dense matter using Langevin dynamics, specifically under periodic boundary conditions. The method's algorithmic complexity exhibits nearly linear scaling with system size and is inversely proportional to the temperature. Additionally, a linear-scaling stochastic approach is introduced to assess the Kubo-Greenwood conductivity, demonstrating exceptional stability for dc conductivity. Utilizing the developed tools, we investigate the equation of state, radial distribution, and electronic conductivity of hydrogen at a temperature of 30 000 K. As for the radial distribution functions, we reveal a transition of hydrogen from gaslike to liquidlike behavior as its density exceeds 4 g/cm 3 . As for the electronic conductivity as a function of the density, we identified a remarkable isosbestic point at frequencies around 7 eV, which may be an additional signature of a gas-liquid transition in hydrogen at 30 000 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Fuzzy logic based robotic controller

Existing Proportional-Integral-Derivative (PID) robotic controllers rely on an inverse kinematic model to convert user-specified cartesian trajectory coordinates to joint variables. These joints experience friction, stiction, and gear backlash effects. Due to lack of proper linearization of these effects, modern control theory based on state space methods cannot provide adequate control for robotic systems. In the presence of loads, the dynamic behavior of robotic systems is complex and nonlinear, especially where mathematical modeling is evaluated for real-time operators. Fuzzy Logic Control is a fast emerging alternative to conventional control systems in situations where it may not be feasible to formulate an analytical model of the complex system. Fuzzy logic techniques track a user-defined trajectory without having the host computer to explicitly solve the nonlinear inverse kinematic equations. The goal is to provide a rule-based approach, which is closer to human reasoning. The approach used expresses end-point error, location of manipulator joints, and proximity to obstacles as fuzzy variables. The resulting decisions are based upon linguistic and non-numerical information. This paper presents a solution to the conventional robot controller which is independent of computationally intensive kinematic equations. Computer simulation results of this approach as obtained from software implementation are also discussed.

Attia, F.↗

NASA NTRS1999

The Cognitive Consequences of Patterns of Information Flow

The flight deck of a moderm commercial airliner is a complex system consisting of two or more crew and a suite of technological devices. When everything goes right, all modem flight decks are easy to use. When things go sour, however, automated flight decks provide opportunities for new kinds of problems. A recent article in Aviation Week cited industry concern over the problem of verifying the safety of complex systems on automated, digital aircraft, stating that the industry must "guard against the kind of incident in which people and the automation seem to mismanage a minor occurrence or non-routine situation into larger trouble." The design of automated flight deck systems that flight crews find easy to use safely is a challenge in part because this design activity requires a theoretical perspective which can simultaneously cover the interactions of people with each other and with technology. In this paper, I will introduce some concepts that can be used to understand the flight deck as a system that is composed of two or more pilots and a complex suite of automated devices. As I will try to show, without a theory, we can repeat what seems to work, but we may not know why it worked or how to make it work in novel circumstances. Theory allows us to rise above the particulars of specific situations and makes the application of the roots of success in one setting applicable to other settings.

Hutchins, Edwin↗

NASA NTRS1974

Iconics and iconology

The term iconics covers the complex of methods and equipment for obtaining images, integrated on a common methodological basis. The concept combines such methods and equipment for obtaining images as photography, television, phototelevision, thermovision, and radar. The term iconics has been used previously, but in a narrower sense, as the name for the theory of image reproduction systems, primarily in the sense of their optimization. Iconics must include two branches; theoretical and practical. The system optimization problem then takes its place in theoretical iconics along with other problems. The term iconology has been proposed to cover the complex of image interpretation methods and equipment.

Rodionov, B. N.↗

DOE OSTI2026

Fiber coupled laser ultrasound system using a single mode hollow core fiber for excitation laser: Theory and demonstration for on-machine thickness gauging

Laser ultrasound (LU) is a technique that uses a pump laser and a probe laser to optically generate and detect elastic waves in a material. Despite its advantages over traditional contact transducer-based ultrasound, industrial adoption has been limited by complex optical setups and the inability of multi-mode fibers to deliver a stable Gaussian profile for the pump laser. Here, we report a fully fiber-coupled thermoelastic LU system that uses an anti-resonant hollow-core single-mode fiber to deliver 1 mJ nanosecond pulses of 1064 nm light, while preserving the fundamental Gaussian mode (pump laser). When combined with a fiber-coupled interferometer (probe laser), a small, flexible, and environmentally robust sensor capable of optically generating and detecting high frequency broadband ultrasound is realized. We demonstrate such an LU system implemented in situ on a four-axis precision lathe. High-resolution thickness gauging is performed, before and after precision cutting, by exciting and measuring a zero-group velocity guided wave mode. The measurements are verified with ex-situ traceable coordinate measuring machine data. Mean absolute deviations of 0.1%, of nominal thickness, before cutting, and 0.2% and 0.3%, after stepped and tapered cuts, respectively, are reported. A theoretical background for thermoelastic ultrasound generation in an elastic waveguide is also presented. Attention is given to the effect of the pump laser profile on wave generation to elucidate the importance of using single-mode laser light. The fiber-coupled system demonstrated is well-suited for use in scientific and engineering sensing applications and facilitates the adoption of LU for industrial non-destructive testing.

Engineering↗

NASA NTRS2016

A Study of Coaxial Rotor Performance and Flow Field Characteristics

As a precursor to studying the acoustics of a coaxial rotor system, the aerodynamics and flow field of a coaxial rotor were simulated to better understand the interaction between the two rotors. RotUNS, an unsteady Navier-Stokes solver that uses a simplified blade aerodynamics model, was used to predict coaxial rotor performance in hover and forward flight. RotUNS steady hover calculations showed improved performance compared to blade element momentum theory. Prior to examining the complex 3D flow field of a coaxial rotor in detail, two airfoils traveling in opposite directions with a vertical separation distance equivalent to the separation between the upper and lower rotor of the coaxial system were simulated. The pressure field generated by the two airfoils aided our interpretation of the more complex coaxial rotor system flow field. The pressure fields above, between, and below the coaxial rotor system were then examined for different azimuth positions of the upper and lower rotor blades.

Barbely, Natasha L.↗

DOE OSTI2024

Mapping the Binary Covalent Alloy Space to Pursue Superior Nitrogen Reduction Reaction Catalysts

The electrochemical nitrogen reduction reaction (NRR) has the potential to decarbonize industrial ammonia production. However, NRR has poor activity and selectivity versus the competing hydrogen evolution reaction for catalysts that adhere to scaling relations. Overcoming the limitations imposed by scaling relations requires more complex catalyst materials, however, evaluating materials beyond simple metal systems is a large combinatorial problem that requires an improved understanding of the electrocatalyst surface to rationally guide the discovery of superior catalysts. The study uses grand canonical density functional theory to uncover NRR trends on a large and disparate set of binary covalent alloys (BCA) with variable compositions and active-site geometries. The studied BCAs generally follow scaling relations, albeit with larger variance and several systems that significantly break scaling. BCAs with early- to mid-transition metals tend to lie near the volcano peak and activate the N 2 triple bond via a side-on binding configuration. Trends in the BCA space cannot be readily predicted using simple electronic descriptors, which is ascribed to the large geometric variability of the BCA surfaces. Furthermore, it is anticipated that these findings will provide a foundation for the rational design of superior NRR electrocatalysts with increasing material complexity.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Real-Time Time-Dependent Density Functional Theory for Simulating Nonequilibrium Electron Dynamics

The explicit real-time propagation approach for time-dependent density functional theory (RT-TDDFT) has increasingly become a popular first-principles computational method for modeling various time-dependent electronic properties of complex chemical systems. Here, in this Perspective, we provide a nontechnical discussion of how this first-principles simulation approach has been used to gain novel physical insights into nonequilibrium electron dynamics phenomena in recent years. Following a concise overview of the RT-TDDFT methodology from a practical standpoint, we discuss our recent studies on the electronic stopping of DNA in water and the Floquet topological phase as examples. Our discussion focuses on how RT-TDDFT simulations played a unique role in deriving new scientific understandings. We then discuss existing challenges and some new advances at the frontier of RT-TDDFT method development for studying increasingly complex dynamic phenomena and systems.

Hamiltonians↗

DOE OSTI2020

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light–matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials).

74 ATOMIC AND MOLECULAR PHYSICS↗