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DOE OSTI2021

The response field and the saddle points of quantum mechanical path integrals

Highlights: • Moyal quantum mechanics and Marinov’s path integral. • Classical and semiclassical limits of Marinov’s path integral. • Oscillating functional integrals. • Instantons of the Marinov’s path integral. In quantum statistical mechanics, Moyal’s equation governs the time evolution of Wigner functions and of more general Weyl symbols that represent the density matrix of arbitrary mixed states. A formal solution to Moyal’s equation is given by Marinov’s path integral. In this paper we demonstrate that this path integral can be regarded as the natural link between several conceptual, geometric, and dynamical issues in quantum mechanics. A unifying perspective is achieved by highlighting the pivotal role which the response field, one of the integration variables in Marinov’s integral, plays for pure states even. The discussion focuses on how the integral’s semiclassical approximation relates to its strictly classical limit; unlike for Feynman type path integrals, the latter is well defined in the Marinov case. The topics covered include a random force representation of Marinov’s integral based upon the concept of “Airy averaging”, a related discussion of positivity-violating Wigner functions describing tunneling processes, and the role of the response field in maintaining quantum coherence and enabling interference phenomena. The double slit experiment for electrons and the Bohm–Aharonov effect are analyzed as illustrative examples. Furthermore, a surprising relationship between the instantons of the Marinov path integral over an analytically continued (“Wick rotated”) response field, and the complex instantons of Feynman-type integrals is found. The latter play a prominent role in recent work towards a Picard–Lefschetz theory applicable to oscillatory path integrals and the resurgence program.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

High-throughput validation of phase formability and simulation accuracy of Cantor alloys

High-throughput methods enable accelerated discovery of novel materials in complex systems such as high-entropy alloys, which exhibit intricate phase stability across vast compositional spaces. Computational approaches, including Density Functional Theory (DFT) and calculation of phase diagrams (CALPHAD), facilitate screening of phase formability as a function of composition and temperature. However, the integration of computational predictions with experimental validation remains challenging in high-throughput studies. In this work, we introduce a quantitative confidence metric to assess the agreement between predictions and experimental observations, providing a quantitative measure of the confidence of machine learning models trained on either DFT or CALPHAD input in accounting for experimental evidence. The experimental dataset was generated via high-throughput in-situ synchrotron X-ray diffraction on compositionally varied FeNiMnCr alloy libraries, heated from room temperature to ~1000 °C. Agreement between the observed and predicted phases was evaluated using either temperature-independent phase classification or a model that incorporates a temperature-dependent probability of phase formation. This integrated approach demonstrates where strong overall agreement between computation and experiment exists, while also identifying key discrepancies, particularly in FCC/BCC predictions at Mn-rich regions to inform future model refinement.

36 - MATERIALS SCIENCE↗

DOE OSTI2022

Computational Predictions of the Hydrolysis of 2,4,6-Trinitrotoluene (TNT) and 2,4-Dinitroanisole (DNAN)

Hydrolysis is a common transformation reaction that can affect the environmental fate of many organic compounds. In this study, three proposed mechanisms of alkaline hydrolysis of 2,4,6-trinitrotoluene (TNT) and 2,4-dinitroaniline (DNAN) were investigated with plane-wave density functional theory (DFT) combined with ab initio and classical molecular dynamics (AIMD/MM) free energy simulations, Gaussian basis set DFT calculations, and correlated molecular orbital theory calculations. Most of the computations in this study were carried out using the Arrows web based tools. For each mechanism: Meisenheimer complex formation, nucleophilic aromatic substitution, and proton abstraction reaction energies and activation barriers were calculated for the reaction at each relevant site. For TNT, it was found that the most kinetically favorable first hydrolysis steps involve Meisenheimer complex formation by attachment of OH$^{-}$ at the C1 and C3 arene carbons and proton abstraction from the methyl group. The nucleophilic aromatic substitution reactions at the C2 and C4 arene carbons were found to be thermodynamically favorable. However, the calculated activation barriers were slightly lower than previous studies, but still found to be $\Delta$G$^{\ddagger} \approx 18$ kcal/mol using PBEo AIMD/MM free energy simulations, suggesting the reactions are not kinetically significant. For DNAN, the barriers of nucleophilic aromatic substitution were even greater ($\Delta$G$^{\ddagger} > 29$ kcal/mol PBEo AIMD/MM). Further, the most favorable hydrolysis reaction for DNAN was found to be a two-step process in which the hydroxyl first attacks the C1 carbon to form a Meisenheimer complex at the C1 arene carbon C1-(OCH$_3$)OH$^{-}$, subsequently, the methoxy anion (-OCH$_3$) at the C1 arene carbon dissociates and the proton shuttles from the C1-OH to the dissociated methoxy group, resulting in methanol and an aryloxy anion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Hydrogen in disordered titania: connecting local chemistry, structure, and stoichiometry through accelerated exploration

Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a passivating layer on a variety of titanium alloys for structural and functional applications. These oxides tend to be structurally diverse, featuring polymorphic phases, grain boundaries, and amorphous regions that generate a disparate set of unique local environments for hydrogen. Here, we introduce a workflow that can efficiently and accurately navigate this complexity. First, a machine learning force field, trained on ab initio molecular dynamics simulations, was used to generate amorphous configurations. Density functional theory calculations were then performed on these structures to identify local oxygen environments, which were compared against experimental observations. Second, to classify subtle differences across the disordered configuration space, we employ a graph-based sampling procedure. Finally, local hydrogen binding energies and hopping kinetics are computed using exhaustive density functional theory calculations on representative configurations. Here, we leverage this methodology to show that hydrogen binding energetics are described by local oxygen coordination, which in turn is affected by stoichiometry, and form the basis of hopping kinetics and diffusion. Together these results imply that hydrogen incorporation and transport in TiO x can be tailored through compositional engineering, with implications for improving the performance and durability of titanium-derived alloys in hydrogen environments.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Two-dimensional ring polymer molecular dynamics determination of the MnO + + H 2 /D 2 reaction rates on a Δ-machine learned potential energy surface

In this work, we investigate the impact of nuclear quantum effects in the kinetics of the MnO + + H 2 reaction, a prototypical system for gas-phase H 2 activation by transition metal oxide ions. The DFT based potential energy surfaces (PESs) for the lowest-lying quintet and septet spin states reported in our previous work are improved by 2953 newly calculated CCSD(T)/AVDZ points using a delta-machine learning (Δ-ML) method. To examine nuclear quantum effects, the rate coefficients are computed using ring-polymer molecular dynamics (RPMD). Due to the mechanistic complexity of the reaction, two reaction coordinates are necessary to map out the free-energy surface and an extended RPMD rate theory is developed. The calculated RPMD rate coefficients on the new PES are in better agreement with experimental data. The calculated kinetic isotope effects (KIEs) range from 1.6 to 1.8, also in good agreement with the experimental values. Additionally, the converged RPMD rate coefficients are 2.3 to 3.1 times higher than their classical counterparts across the studied temperature range, suggesting the presence of moderate nuclear quantum effects in this reaction.

Liu, Yang [University of New Mexico, Albuquerque, ↗

DOE OSTI2020

On a variational formulation of the weakly nonlinear magnetic Rayleigh–Taylor instability

The magnetic-Rayleigh–Taylor (MRT) instability is a ubiquitous phenomenon that occurs in magnetically-driven Z-pinch implosions. It is important to understand this instability since it can decrease the performance of such implosions. In this work, I present a theoretical model for the weakly nonlinear MRT instability. I obtain such a model by asymptotically expanding an action principle, whose Lagrangian leads to the fully nonlinear MRT equations. After introducing a suitable choice of coordinates, I show that the theory can be cast as a Hamiltonian system, whose Hamiltonian is calculated up to the sixth order in a perturbation parameter. The resulting theory captures the harmonic generation of MRT modes. It is shown that the amplitude at which the linear magnetic-Rayleigh–Taylor instability exponential growth saturates depends on the stabilization effect of the magnetic-field tension. Overall, the theory provides an intuitive interpretation of the weakly nonlinear MRT instability and provides a systematic approach for studying this instability in more complex settings.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Photophysical characterization of new osmium (II) photocatalysts for hydrohalic acid splitting

Two osmium(II) photocatalysts bearing a dicationic 4,4'-bis-(trimethylaminomethyl)-2,2'-bipyridine (tmam) ligand and 2,2'-bipyridine {[Os(bpy) 2 (tmam)] 4+ } or 4,4'-(CF 3 ) 2 -2,2'-bipyridine {[Os((CF3)2bpy) 2 (tmam)] 4+ } ancillary ligands were synthesized and characterized for application in HX splitting. Iodide titration studies in acetone solutions provided evidence for an in situ formed terionic complex with two iodide ions as evidenced by 1H NMR and UV-visible absorption spectroscopies, as well as by density functional theory calculations and natural bond order analysis. The photocatalyst [Os(bpy)2(tmam)] 4+ was shown to be inefficient in iodide oxidation. In contrast, visible light excitation of [Os((CF3)2bpy)2(tmam)]4+ led to rapid iodide oxidation, kq = 2.8 × 1011 M-1 s-1. The data reveal that Os(II) photocatalysts can be fine-tuned for application in HX splitting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Weighted active space protocol for multireference machine-learned potentials

Multireference methods such as multiconfiguration pair-density functional theory accurately capture electronic correlation in systems with strong multiconfigurational character, but their cost precludes direct use in molecular dynamics. Combining these methods with machine-learned interatomic potentials (MLPs) can extend their reach. However, the sensitivity of multireference calculations to the choice of the active space complicates the consistent evaluation of energies and gradients across structurally diverse nuclear configurations. To overcome this limitation, we introduce the weighted active space protocol (WASP), a systematic approach to assign a consistent active space for a given system across uncorrelated configurations. By integrating WASP with MLPs and enhanced sampling techniques, we propose a data-efficient active learning cycle that enables the training of an MLP on multireference data. We demonstrated the approach on the TiC + -catalyzed C–H activation of methane, a reaction that poses challenges for Kohn–Sham density functional theory due to its significant multireference character. This framework enables accurate and efficient modeling of catalytic dynamics, establishing a paradigm for simulating complex reactive processes beyond the limits of conventional electronic-structure methods.

enhanced sampling↗

DOE OSTI2026

Hybrid Oscillator-Qubit Quantum Processors: Instruction Set Architectures, Abstract Machine Models, and Applications

This tutorial offers a pedagogical guide to hybrid quantum processors that integrate discrete-variable (DV) qubits and continuous-variable (CV) oscillators. Aimed at computer scientists, engineers, and physicists, it provides an overview of the experimental, algorithmic, and architectural aspects of this novel and rapidly developing hardware model. Experimental realizations of this model include superconducting, trapped-ion, and neutral-atom platforms. By combining DV and CV components, hybrid oscillator-qubit processors enable a powerful new paradigm that offers complementary strengths for quantum control, error correction, computation, and simulation. Working toward the goal of a full-stack system connecting applications to CV-DV hardware, we define and formulate abstract machine models and instruction set architectures. These essential abstractions enable codesign of hardware and software, and resource estimation for exploring the potential of current and future hardware for computational and simulation tasks. Using these abstractions, we present both new and existing examples that illustrate the benefits of hybrid CV-DV processors relative to traditional DV-only hardware in computation as well as quantum simulation of physical models. Examples include algorithms for transferring states between DV and CV systems, performing the quantum Fourier transform, and simulation of lattice gauge theories. Relative to qubit-only hardware, the bosonic degrees of freedom natively available in hybrid architectures can substantially reduce the circuit complexity of simulations for physical models containing bosons. A key technique is the extension of quantum signal processing ideas to CV-DV systems. This work is intended to serve as a timely and comprehensive guide to this relatively unexplored yet promising approach to quantum computation and to provide a road map to guide future development.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Exact solution of two simple non-equilibrium electron-phonon and electron-electron coupled systems: The atomic limit of the Holstein-Hubbard model and the generalized Hatsugai-Komoto model

One of the challenges in many-body physics is determining the effects of phonons on strongly correlated electrons. The difficulty arises from strong correlations at differing energy scales—for band metals, Migdal-Eliashberg theory accurately determines electron-phonon coupling effects due to the absence of vertex corrections, but strongly correlated electrons require a more complex description, and the standard Migdal-Eliashberg approach does not necessarily apply. In this work, we solve for the atomic limit Green's function of the Holstein-Hubbard model with both time-dependent electron-electron and electron-phonon couplings. Then, we examine the photoemission spectra of this model in and out of equilibrium. Next, we use similar methods to exactly solve an extended version of the Hatsugai-Komoto model and examine its behavior in and out of equilibrium. These calculations lead us to propose using the first moment of the photoemission spectra to signal non-equilibrium changes in electron-electron and electron-phonon couplings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1976

Stimulation of a turbofan engine for evaluation of multivariable optimal control concepts

The development of control systems for jet engines requires a real-time computer simulation. The simulation provides an effective tool for evaluating control concepts and problem areas prior to actual engine testing. The development and use of a real-time simulation of the Pratt and Whitney F100-PW100 turbofan engine is described. The simulation was used in a multi-variable optimal controls research program using linear quadratic regulator theory. The simulation is used to generate linear engine models at selected operating points and evaluate the control algorithm. To reduce the complexity of the design, it is desirable to reduce the order of the linear model. A technique to reduce the order of the model; is discussed. Selected results between high and low order models are compared. The LQR control algorithms can be programmed on digital computer. This computer will control the engine simulation over the desired flight envelope.

Seldner, K.↗

NASA NTRS1983

Wave scattering and guidance by dielectric waveguides with periodic surfaces

The extended-boundary-condition method is used to solve the wave scattering and guidance by a stratified medium with a periodic surface. First, the transition matrix for two sets of Flocquet waves incident from above and below a periodic surface separating the two media is derived. The results are applied to the diffraction of an incident plane wave by a multilayered medium having a periodic surface. The theoretical results can easily be applied to the guidance problem for which the complex guiding constant of the periodic structure is obtained. Numerical results for both the scattering and the guidance problems are obtained. The theory is compared with experiment for metallic gratings with surface-plasmon excitations. The calculated guiding constants of a thin film with a periodic sinusoidal surface are also compared with other numerical methods.

Chuang, S. L.↗

NASA NTRS1984

The evolution of arguments regarding the existence of field-aligned currents

The present understanding of Birkeland (magnetically-field-aligned) currents was not obtained by a direct, logical course. The story is rather more complex. Starting at the end of the 19th century, the Norwegian scientist Kristian Birkeland laid out a compelling case, supported by both theory and experiment, for the existence of field-aligned currents that cause both the aurora and polar geomagnetic disturbances. Sydney Chapman, the British geophysicist, became the acknowledged leader and opinion maker in the field in the decades following Birkeland's death. Chapman proposed, in contradistinction to Birkeland's ideas, equivalent currents that were restricted to flow in the ionosphere with no vertical or field-aligned components. Birkeland's ideas may have faded completely if it had not been for Hannes Alfven, who became involved well after Chapman's ideas gained predominance. Alfven kept insisting that Birkeland's current system made more sense because field-aligned currents were required to drive most of the ionospheric currents. The author became personally involved when Zmuda et al. (1966) submitted to the Journal of Geophysical Research a paper reporting satellite data showing magnetic disturbances above the ionosphere that were consistent with field-aligned Birkeland currents, but which they did not interpret as being due to such currents.

Dessler, A. J.↗

NASA NTRS1987

Recent advances in structural dynamics of large space structures

Recent progress in the area of structural dynamics of large space structures is reviewed. Topics include system identification, large angle slewing of flexible structures, definition of scaling limitations in structural models, and recent results on a tension-stabilized antenna concept known as the hoop-column. Increasingly complex laboratory experiments guide most of the activities leading to realistic technological developments. Theoretical progress in system identification based on system realization theory resulting in unification of several methods is reviewed. Experimental results from implementation of a theoretical large-angle slewing control approach are shown. Status and results of the development of a research computer program for analysis of the transient dynamics of large angle motion of flexible structures are presented. Correlation of results from analysis and vibration tests of the hoop-column antenna concepts are summarized.

Pinson, Larry D.↗

NASA NTRS1987

Recent advances in structural dynamics of large space structures

Pinson, Larry D.↗

NASA NTRS1990

Two-dimensional caustics in disturbed galaxy disks

Interacting galaxies show a variety of exotic morphologies besides the well-known rings, spirals, and bars. It is proposed that many of these can be identified with nonlinear, caustic structures that are known from singularity theory to be generic in collisionless dynamics. A simple kinematical model for stellar orbits is used to study the development of caustic waveforms in galaxy disks following impulsive, nonaxially symmetric (collisional) disturbances. It appears that all of the caustics known from singularity theory to be generic in two dimensions develop as transient forms in at least some moderately off-center collisions. The more complex, higher-order caustics appear most prominently in the more off-center and larger amplitude disturbances. It is further suggested that the highly nonlinear caustic waves may play an important role in interaction-induced star formation.

Struck-Marcell, Curtis↗

NASA NTRS1992

Code validation for the simulation of supersonic viscous flow about the F-16XL

The viewgraphs and discussion on code validation for the simulation of supersonic viscous flow about the F-16XL are provided. Because of the large potential gains related to laminar flow on the swept wings of supersonic aircraft, interest in the applications of laminar flow control (LFC) techniques in the supersonic regime has increased. A supersonic laminar flow control (SLFC) technology program is currently underway within NASA. The objective of this program is to develop the data base and design methods that are critical to the development of laminar flow control technology for application to supersonic transport aircraft design. Towards this end, the program integrates computational investigations underway at NASA Ames-Moffett and NASA Langley with flight-test investigations being conducted on the F-16XL at the NASA Ames-Dryden Research Facility in cooperation with Rockwell International. The computational goal at NASA Ames-Moffett is to integrate a thin-layer Reynolds averaged Navier-Stokes flow solver with a stability analysis code. The flow solver would provide boundary layer profiles to the stability analysis code which in turn would predict transition on the F-16XL wing. To utilize the stability analysis codes, reliable boundary layer data is necessary at off-design cases. Previously, much of the prediction of boundary layer transition has been accomplished through the coupling of boundary layer codes with stability theory. However, boundary layer codes may have difficulties at high Reynolds numbers, of the order of 100 million, and with the current complex geometry in question. Therefore, a reliable code which solves the thin-layer Reynolds averaged Navier-Stokes equations is needed. Two objectives are discussed, the first in greater depth. The first objective is method verification, via comparisons of computations with experiment, of the reliability and robustness of the code. To successfully implement LFC techniques to the F-16XL wing, the flow about the leading edge must be maintained as laminar flow. Therefore, the second objective is to focus on a series of numerical simulations with different values of angle of attack, alpha, and Reynolds numbers. The purpose of the simulations is to study their effects on the two main factors which precipitate transition to turbulence at leading edges of highly swept wings (e.g., 'spanwise contamination' and 'crossflow instability').

Flores, Jolen↗

NASA NTRS1994

TBell: A mathematical tool for analyzing decision tables

This paper describes the development of mathematical theory and software to analyze specifications that are developed using decision tables. A decision table is a tabular format for specifying a complex set of rules that chooses one of a number of alternative actions. The report also describes a prototype tool, called TBell, that automates certain types of analysis.

Hoover, D. N.↗