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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Impact of isolation and fiducial cuts on qT and N-jettiness subtractions

Kinematic selection cuts and isolation requirements are a necessity in experimental measurements for identifying prompt leptons and photons that originate from the hard-interaction process of interest. We analyze how such cuts affect the application of the q T and N-jettiness subtraction methods for fixed-order calculations. We consider both fixed-cone and smooth-cone isolation methods. We find that kinematic selection and isolation cuts both induce parametrically enhanced power corrections with considerably slower convergence compared to the standard power corrections that are already present in inclusive cross sections without additional cuts. Using analytic arguments at next-to-leading order we derive their general scaling behavior as a function of the subtraction cutoff. We also study their numerical impact for the case of gluon-fusion Higgs production in the H → γγdecay mode and for pp → γγ direct diphoton production. We find that the relative enhancement of the additional cut-induced power corrections tends to be more severe forq T , where it can reach an order of magnitude or more, depending on the choice of parameters and subtraction cutoffs. We discuss how all such cuts can be incorporated without causing additional power corrections by implementing the subtractions differentially rather than through a global slicing method. We also highlight the close relation of this formulation of the subtractions to the projection-to-Born method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Quantum Simulation of Molecular Dynamics Processes─A Benchmark Study Using a Classical Simulator and Present-Day Quantum Hardware

Here, we explore how the fundamental problems in quantum molecular dynamics can be modeled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes propagation of a free wave packet, vibration of a harmonic oscillator, and tunneling through a barrier. Each of these problems starts with the initial wave packet setup. Although Qiskit provides a general method for initializing wave functions, in most cases it generates deep quantum circuits. While these circuits perform well on noiseless simulators, they suffer from excessive noise on quantum hardware. To overcome this issue, we designed a shallower quantum circuit for preparing a Gaussian-like initial wave packet, which improves the performance of real hardware. Next, quantum circuits are implemented to apply the kinetic and potential energy operators for the evolution of a wave function over time. The results of our modeling on classical emulators of quantum hardware agree perfectly with the results obtained using the traditional (classical) methods. This serves as a benchmark and demonstrates that the quantum algorithms and Qiskit codes we developed are accurate. However, the results obtained on the actual quantum hardware available today, such as IBM’s superconducting qubits and IonQ’s trapped ions, indicate large discrepancies due to hardware limitations. This work highlights both the potential and challenges of using quantum computers to solve fundamental quantum molecular dynamics problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

A generalized procedure for constructing an upwind based TVD scheme

A generalized formulation for constructing second- and higher-order accurate TVD (total variation diminishing) schemes is presented. A given scheme is made TVD by limiting antidiffusive flux differences with some linear functions, so-called limiters. The general idea of the formulation and its mathematical proof of Harten's TVD conditions is shown by applying the Lax-Wendroff method to scalar nonlinear equations and a constant-coefficient system of conservation laws. For the system of equations, several definitions are derived for the argument used in the limiter function and present their performance in numerical experiments. The formulation is extended to the nonlinear system. It is demonstrated that the present procedure can easily convert existing central or upwind, and second- or higher-order differencing schemes to preserve monotonicity and yield physically admissible solutions. The formulation is simple mathematically as well as numerically; both matrix-vector multiplication and Riemann solver are avoided. Although the notion of TVD is based on the initial value problem, application to the steady Euler equations of the formulation is also made.

Liou, Meng-Sing↗
NASA NTRS1987

A generalized procedure for constructing an upwind-based TVD scheme

A generalized formulation for constructing second- and higher-order accurate TVD (total variation diminishing) schemes is presented. A given scheme is made TVD by limiting antidiffusive flux differences with some nonlinear functions, so-called limiters. The general idea of the formulation and its mathematical proof of Harten's TVD conditions is shown by applying the Lax-Wendroff method to a scalar nonlinear equation and constant-coefficient system of conservation laws. For the system of equations, several definitions are derived for the argument used in the limiter function and present their performance to numerical experiments. Then the formulation is formally extended to the nonlinear system of equations. It is demonstrated that use of the present procedure allows easy conversion of existing central or upwind, and second- or higher-order differencing schemes so as to preserve monotonicity and to yield physically admissible solutions. The formulation is simple mathematically as well as numerically; neither matrix-vector multiplication nor Riemann solver is required. Roughly twice as much computational effort is needed as compared to conventional scheme. Although the notion of TVD is based on the initial value problem, application to the steady Euler equations of the formulation is also made. Numerical examples including various ranges of problems show both time- and spatial-accuracy in comparison with exact solutions.

Liou, Meng-Sing↗
DOE OSTI2024

Shock compression of crystalline TeO 2 to the high-pressure fluid regime: Insights from ab initio molecular dynamics simulations

The shock response of fully-dense and porous crystalline tellurium dioxide (TeO 2 ⁠) to the high-pressure and high-temperature fluid regime was investigated within the framework of density functional theory with Mermin’s generalization to finite temperatures. The principal and porous shock Hugoniot curves were predicted from canonical ab initio molecular dynamics (AIMD) simulations, with the phase space sampled along isotherms up to 80 000 K, for densities ranging from ρ = 3 to 17 g/cm 3 . The polymorphs investigated are α-TeO 2 paratellurite (⁠P4 1 2 1 2), TeO 2 cotunnite (⁠Pnma⁠), and TeO 2 post-cotunnite (⁠P2 1 /m⁠). Based on the discontinuity found in the calculated U s – u p slope of TeO 2 post-cotunnite at a shock velocity of U s ≃ 8.35km/s and a particle velocity of u p ≃ 3.64 km/s, the shock melting temperature and pressure are predicted to be ≃ 6500 K and ≃ 170 GPa. Results from the AIMD simulations are in line with the static compression data of TeO 2 paratellurite and cotunnite, and with the recent shock Hugoniot data for single-crystal α- TeO 2 for pressures up to 85 GPa, obtained using the inclined-mirror method and the velocity interferometer system for any reflector combined with powder gun and two-stage light-gas gun.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Linear convergence of accelerated conditional gradient algorithms in spaces of measures

A class of generalized conditional gradient algorithms for the solution of optimization problem in spaces of Radon measures is presented. The method iteratively inserts additional Dirac-delta functions and optimizes the corresponding coefficients. Under general assumptions, a sub-linear [see formula in PDF] rate in the objective functional is obtained, which is sharp in most cases. To improve efficiency, one can fully resolve the finite-dimensional subproblems occurring in each iteration of the method. We provide an analysis for the resulting procedure: under a structural assumption on the optimal solution, a linear [see formula in PDF] convergence rate is obtained locally.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Ab initio self-consistent many-body theory of polarons at all couplings

We present a theoretical framework to describe polarons from first principles within a many-body Green’s function formalism. Starting from a general electron-phonon Hamiltonian, we derive a self-consistent Dyson equation in which the phonon-mediated self-energy is composed by two distinct terms. One term is the Fan-Migdal self-energy and describes dynamic electron-phonon processes, the other term is a contribution to the self-energy originating from the static displacements of the atomic nuclei in the polaronic ground state. The lowest-order approximation to the present theory yields the standard many-body perturbation theory approach to electron-phonon interactions in the limit of large polarons, and the ab initio polaron equations introduced in the limit of small polarons. Here, a practical recipe to implement the present unifying formalism in first-principles calculations is outlined. We apply our method to the Fröhlich model, and obtain remarkably accurate polaron energies at all couplings, in line with Feynman’s polaron theory and diagrammatic Monte Carlo calculations. We also recover the well-known results of Fröhlich and Pekar at weak and strong coupling, respectively. The present approach enables predictive many-body calculations of polarons in real materials at all couplings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nonlinear Matrix Approximation with Radial Basis Function Components

We introduce and investigate matrix approximation by decomposition into a sum of radial basis function (RBF) components. An RBF component is a generalization of the outer product between a pair of vectors, where an RBF function replaces the scalar multiplication between individual vector elements. Even though the RBF functions are positive definite, the summation across components is not restricted to convex combinations and allows us to compute the decomposition for any real matrix that is not necessarily symmetric or positive definite. We formulate the problem of seeking such a decomposition as an optimization problem with a nonlinear and non-convex loss function. Several modern versions of the gradient descent method, including their scalable stochastic counterparts, are used to solve this problem. We provide extensive empirical evidence of the effectiveness of the RBF decomposition and that of the gradient-based fitting algorithm. While being conceptually motivated by singular value decomposition (SVD), our proposed nonlinear counterpart outperforms SVD by drastically reducing the memory required to approximate a data matrix with the same L2 error for a wide range of matrix types. For example, it leads to 2 to 6 times memory save for Gaussian noise, graph adjacency matrices, and kernel matrices. Moreover, this proximity-based decomposition can offer additional interpretability in applications that involve, e.g., capturing the inner low-dimensional structure of the data, retaining graph connectivity structure, and preserving the acutance of images.

Rebrova, Elizaveta↗
NASA NTRS2005

A Simple, Powerful Method for Optimal Guidance of Spacecraft Formations

One of the most interesting and challenging aspects of formation guidance law design is the coupling of the orbit design and the science return. The analyst s role is more complicated than simply to design the formation geometry and evolution. He or she is also involved in designing a significant portion of the science instrument itself. The effectiveness of the formation as a science instrument is intimately coupled with the relative geoniet,ry and evolution of the collection of spacecraft. Therefore, the science return can be maximized by optimizing the orbit design according to a performance metric relevant to the science mission goals. In this work, we present a simple method for optimal formation guidance that is applicable to missions whose performance metric, requirements, and constraints can be cast as functions that are explicitly dependent upon the orbit states and spacecraft relative positions and velocities. We present a general form for the cost and constraint functions, and derive their semi-analytic gradients with respect to the formation initial conditions. The gradients are broken down into two types. The first type are gradients of the mission specific performance metric with respect to formation geometry. The second type are derivatives of the formation geometry with respect to the orbit initial conditions. The fact that these two types of derivatives appear separately allows us to derive and implement a general framework that requires minimal modification to be applied to different missions or mission phases. To illustrate the applicability of the approach, we conclude with applications to twc missims: the Magnetospheric Mu!tiscale mission (MMS), a,nd the TJaser Interferometer Space Antenna (LISA).

Hughes, Steven P.↗
NASA NTRS2006

A Simple, Powerful Method for Optimal Guidance of Spacecraft Formations

One of the most interesting and challenging aspects of formation guidance law design is the coupling of the orbit design and the science return. The analyst's role is more complicated than simply to design the formation geometry and evolution. He or she is also involved in designing a significant portion of the science instrument itself. The effectiveness of the formation as a science instrument is intimately coupled with the relative geometry and evolution of the collection of spacecraft. Therefore, the science return can be maximized by optimizing the orbit design according to a performance metric relevant to the science mission goals. In this work, we present a simple method for optimal formation guidance that is applicable to missions whose performance metric, requirements, and constraints can be cast as functions that are explicitly dependent upon the orbit states and spacecraft relative positions and velocities. We present a general form for the cost and constraint functions, and derive their semi-analytic gradients with respect to the formation initial conditions. The gradients are broken down into two types. The first type are gradients of the mission specific performance metric with respect to formation geometry. The second type are derivatives of the formation geometry with respect to the orbit initial conditions. The fact that these two types of derivatives appear separately allows us to derive and implement a general framework that requires minimal modification to be applied to different missions or mission phases. To illustrate the applicability of the approach, we conclude with applications to two missions: the Magnetospheric Multiscale mission (MMS) , and the Laser Interferometer Space Antenna (LISA).

Hughes, Steven P.↗
DOE OSTI2020

Domain wall diode based on functionally graded Dzyaloshinskii–Moriya interaction

In this work, we present a general approach for studying the dynamics of domain walls in biaxial ferromagnetic stripes with functionally graded Dzyaloshinskii–Moriya interaction (DMI). By engineering the spatial profile of the DMI parameter we propose the concept of a diode, which implements filtering of domain walls of certain topological charge and helicity. We base our study on phenomenological Landau–Lifshitz–Gilbert equations with additional Zhang–Li spin-transfer terms using a collective variable approach. In the effective equations of motion the gradients of DMI play the role of a driving force which competes with current driving. All analytical predictions are confirmed by numerical simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

On the distribution of stacking faults at dissociated medium-angle grain boundaries: Crystallographic geometry and metastability

Grain boundaries in FCC metals with low stacking-fault energy can form in dissociated configurations of stacking faults. Perhaps the most studied example is 9R stacking at boundaries near Σ3{112}, where the distribution of stacking faults is related to the emission of Shockley partial dislocations. Here, we combine atomic-resolution electron microscopy, atomistic simulations, and dislocation theory to demonstrate that boundaries vicinal to Σ33a support the stabilization of dissociated 9R stacking within a narrow range of inclinations. This boundary is interesting since its misorientation (20.05°) lies in the medium-angle regime, just past the upper misorientation limit for low-angle boundaries, motivating questions for how best to describe it in terms of dislocations. Our HAADF-STEM observations of thin film bicrystals, supported by atomistic modeling, reveal that this inclination dependence arises from specific geometric constraints on the arrangement of Shockley partial dislocations at the interface. Quantification of stacking-fault distributions across multiple boundaries indicates that the density and spacing of faults closely follow the ideal 9R motif, with subtle variations reflecting the complex energy landscape of these boundaries. Through energetic analysis, we establish the presence of competing metastable states enabled by variations in stacking sequences, emphasizing the significant role of crystallographic geometry. We generalize our analysis as a function of misorientation, showing how 9R at the Σ33a boundary is related to previous observations and calculations of HCP at a 29.7° boundary. This study provides a crystallographically grounded framework connecting dislocation structures, stacking-fault distributions, and metastability at grain boundaries in FCC metals.

Atomistic modeling↗
DOE OSTI2026

Advanced measurement techniques in quantum Monte Carlo: The permutation matrix representation approach

In a typical finite temperature quantum Monte Carlo (QMC) simulation, estimators for simple static observables such as specific heat and magnetization are known. With a great deal of system-specific manual labor, one can sometimes also derive more complicated non-local or even dynamic observable estimators. In contrast, we show that arbitrary static observables can be estimated within the permutation matrix representation (PMR) flavor for any Hamiltonian. We then generalize these results to general imaginary-time correlation functions and non-trivial integrated susceptibilities thereof. Finally, we demonstrate the practical versatility of our method by estimating various non-local, random observables for the transverse-field Ising model on a square lattice and a toy random model.

Permutation matrix representation↗
DOE OSTI2024

Permutation-adapted complete and independent basis for atomic cluster expansion descriptors

Atomic cluster expansion (ACE) methods provide a systematic way to describe particle local environments of arbitrary body order. For practical applications it is often required that the basis of cluster functions be symmetrized with respect to rotations and permutations. Existing methodologies yield sets of symmetrized functions that are over-complete. These methodologies thus require an additional numerical procedure, such as singular value decomposition (SVD), to eliminate redundant functions. In this work, it is shown that analytical linear relationships for subsets of cluster functions may be derived using recursion and permutation properties of generalized Wigner symbols. From these relationships, subsets (blocks) of cluster functions can be selected such that, within each block, functions are guaranteed to be linearly independent. It is conjectured that this block-wise independent set of permutation-adapted rotation and permutation invariant (PA-RPI) functions forms a complete, independent basis for ACE. Along with the first analytical proofs of block-wise linear dependence of ACE cluster functions and other theoretical arguments, numerical results are offered to demonstrate this. The utility of the method is demonstrated in the development of an ACE interatomic potential for tantalum. Using the new basis functions in combination with Bayesian compressive sensing sparse regression, some high degree descriptors are observed to persist and help achieve high-accuracy models.

Angular momentum↗
DOE OSTI2024

Collective excitations and low-energy ionization signatures of relativistic particles in silicon detectors

Abstract Solid-state detectors with a low energy threshold have several applications, including searches of non-relativistic halo dark-matter particles with sub-GeV masses. When searching for relativistic, beyond-the-Standard-Model particles with enhanced cross sections for small energy transfers, a small detector with a low energy threshold may have better sensitivity than a larger detector with a higher energy threshold. In this paper, we calculate the low-energy ionization spectrum from high-velocity particles scattering in a dielectric material. We consider the full material response including the excitation of bulk plasmons. We generalize the energy-loss function to relativistic kinematics, and benchmark existing tools used for halo dark-matter scattering against electron energy-loss spectroscopy data. Compared to calculations commonly used in the literature, such as the Photo-Absorption-Ionization model or the free-electron model, including collective effects shifts the recoil ionization spectrum towards higher energies, typically peaking around 4–6 electron-hole pairs. We apply our results to the three benchmark examples: millicharged particles produced in a beam, neutrinos with a magnetic dipole moment produced in a reactor, and upscattered dark-matter particles. Our results show that the proper inclusion of collective effects typically enhances a detector’s sensitivity to these particles, since detector backgrounds, such as dark counts, peak at lower energies.

Physics↗
DOE OSTI2025

Systematic improvement of redox potential calculation of Fe(III)/Fe(II) complexes using a three-layer micro-solvation model

Electrochemical transformations of metal ions in aqueous media are challenging to model accurately due to the dynamic solvation structure surrounding ions at different charge states. Predictive modeling at the atomistic scale is essential for understanding these solvation architectures but is often computationally prohibitive. In this contribution, we present a simple, fast, and accurate three-layer micro-solvation model to evaluate the redox potential of metal ions in aqueous solutions. Our model, developed and validated for Fe 3+ /Fe 2+ redox potentials, combines the DFT-based geometry optimizations of the octahedral Fe complex with two layers of explicit water molecules to capture solute–solvent interactions and an implicit solvation model to account for bulk solvent effects. This approach yields accurate predictions for Fe 3+ /Fe 2+ redox potentials in water, achieving errors of 0.02 V with ωB97X-V, 0.01 V with ωB97X-D3, 0.04 V with ωB97M-V, and 0.02 V with B3LYP-D3 functionals. We further demonstrate the generality of our model by applying it to additional metal complexes, including the challenging Fe(CN) 6 3−/4− system, where our model successfully achieves close agreement with experimental values, with an error of 0.07 V and an average error of 0.21 V for all five systems. In summary, the presented simple solvation model has broad applicability and potential for enhancing computational efficiency in redox potential predictions across various chemical and industrial processes of metal ions.

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