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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Coarse-Graining Conformational Dynamics with Multidimensional Generalized Langevin Equation: How, When, and Why

A data-driven ab initio generalized Langevin equation (AIGLE) approach is developed to learn and simulate high-dimensional, heterogeneous, coarse-grained (CG) conformational dynamics. Constrained by the fluctuation–dissipation theorem, the approach can build CG models in dynamical consistency (DC) with all-atom molecular dynamics. Here, we also propose practical criteria for AIGLE to enforce long-term DC. Case studies of a toy polymer, with 20 CG sites, and the alanine dipeptide, with two dihedral angles, elucidate why one should adopt AIGLE or its Markovian limit for modeling CG conformational dynamics in practice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials

Silicon carbide (SiC) divacancies are attractive candidates for spin-defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for their study by first-principles molecular dynamics. In this work, we develop and deploy machine learning interatomic potentials (MLIPs) to accelerate defect dynamics simulations while retaining ab initio accuracy. We employ an active learning strategy comprising symmetry-adapted collective variable discovery and enhanced sampling to compile configurationally diverse training data, calculation of energies and forces using density functional theory (DFT), and training of an E(3)-equivariant MLIP based on the Allegro model. Here, the trained MLIP reproduces DFT-level accuracy in defect transition activation free energy barriers, enables the efficient and stable simulation of multidefect 216-atom supercells, and permits an analysis of the temperature dependence of defect thermodynamic stability and formation/annihilation kinetics to propose an optimal annealing temperature to maximally stabilize VV divacancies.

Computer simulations↗
DOE OSTI2020

Evidence of Skewness and Sub-Gaussian Character in Temperature-Dependent Distributions of One Million Electronic Excitation Energies in PbS Quantum Dots

Obtaining statistical distributions by sampling a large number of conformations is vital for an accurate description of temperature-dependent properties of chemical systems. However, constructing distributions with 105??106 samples is computationally challenging because of the prohibitively high computational cost of performing rst-principles quantum-mechanical calculations. In this work, we present a new technique called the Eective Stochastic Potential Conguration Interaction Singles (ESP-CIS) method to obtain excitation energies. The ESP-CIS method uses random matrix theory for the construction of an eective stochastic representation of the Fock operator and combines it with linear-response theory. Here, we perform excitation calculations on PbS quantum dots (0.75-1.75 nm) at temperatures of 200-400 K. Results from a total of 15 million excitation energy calculations (1 million samples for each of the three dots at ve dierent temperatures) revealed the distributions to be sub-Gaussian in nature with negative skewness. The distributions progressively became red-shifted with increasing temperature. The study shows that random distortions in structure from the minimum-energy geometry of these quantum dots are more likely to lower the excitation energies.

Scher, Jeremy A.↗
DOE OSTI2022

Scaling patch analysis of planar turbulent mixing layers

Proper scales for the mean flow and Reynolds shear stress in planar turbulent mixing layers are determined from a scaling patch analysis of the mean continuity and momentum equations. By seeking an admissible scaling of the mean continuity equation, a proper scale for the mean transverse flow is determined as V ref =(dδ/dx)U ref , where dδ/dx is the growth rate of the mixing layer width and U ref =U h –U l is the difference between the velocity of the high speed stream U h and the velocity of the low speed stream U l . By seeking an admissible scaling for the mean momentum equation, a proper scale for the kinematic Reynolds shear stress is determined as R uv,ref =U avg V ref =[$\frac{1}{2A_u}$$\frac{dδ}{dx}$]$U^{2}_{ref}$ where A u $_{=}^{def}$(U h –U l )/(U h +U l ) is the normalized velocity difference that emerges naturally in the admissible scaling of the mean momentum equation. Self-similar equations for the scaled mean transverse flow V* and Reynolds shear stress $R^{*}_{uv}$=R uv /R uv,ref are derived from the mean continuity and mean momentum equations. Finally, approximate equations for V* and $R^{*}_{uv}$ are developed and found to agree well with experimental data.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Efficient Estimation of Pauli Observables by Derandomization

In this work, we consider the problem of jointly estimating expectation values of many Pauli observables, a crucial subroutine in variational quantum algorithms. Starting with randomized measurements, we propose an efficient derandomization procedure that iteratively replaces random single-qubit measurements by fixed Pauli measurements; the resulting deterministic measurement procedure is guaranteed to perform at least as well as the randomized one. In particular, for estimating any L low-weight Pauli observables, a deterministic measurement on only of order log(L) copies of a quantum state suffices. In some cases, for example, when some of the Pauli observables have high weight, the derandomized procedure is substantially better than the randomized one. Specifically, numerical experiments highlight the advantages of our derandomized protocol over various previous methods for estimating the ground-state energies of small molecules.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Techniques for improved statistical convergence in quantification of eddy diffusivity moments

While recent approaches, such as the macroscopic forcing method (MFM) or Green's function-based approaches, can be used to compute Reynolds-averaged Navier-Stokes closure operators using forced direct numerical simulations, MFM can also be used to directly compute moments of the effective nonlocal and anisotropic eddy diffusivities. The low-order spatial and temporal moments contain limited information about the eddy diffusivity but are often sufficient for quantification and modeling of nonlocal and anisotropic effects. However, when using MFM to compute eddy diffusivity moments, the statistical convergence can be slow for higher-order moments. In this work, we demonstrate that using the same direct numerical simulation (DNS) for all forced MFM simulations improves statistical convergence of the eddy diffusivity moments. We present its implementation in conjunction with a decomposition method that handles the MFM forcing semianalytically and allows for consistent boundary condition treatment, which we develop for both scalar and momentum transport. We demonstrate that for a two-dimensional Rayleigh-Taylor instability case study, using the same DNS for all forced MFM simulations results in convergence with 𝒪⁡(100) simulations rather than 𝒪⁡(1000) simulations. In conclusion, we then demonstrate the impacts of improved convergence on the quantification of the eddy diffusivity.

general physics↗
DOE OSTI2023

Non-commutative disintegrations: Existence and uniqueness in finite dimensions

Motivated by advances in categorical probability, we introduce non-commutative almost everywhere (a.e.) equivalence and disintegrations in the setting of C*-algebras. We show that C*-algebras (resp. W*-algebras) and a.e. equivalence classes of 2-positive (resp. positive) unital maps form a category. We prove non-commutative disintegrations are a.e. unique whenever they exist. We provide an explicit characterization for when disintegrations exist in the setting of finite-dimensional C*-algebras, and we give formulas for the associated disintegrations.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2013

Complexity of the Quantum Adiabatic Algorithm

The Quantum Adiabatic Algorithm (QAA) has been proposed as a mechanism for efficiently solving optimization problems on a quantum computer. Since adiabatic computation is analog in nature and does not require the design and use of quantum gates, it can be thought of as a simpler and perhaps more profound method for performing quantum computations that might also be easier to implement experimentally. While these features have generated substantial research in QAA, to date there is still a lack of solid evidence that the algorithm can outperform classical optimization algorithms.

Hen, Itay↗
NASA NTRS2016

Cyclotron Resonant Scattering Feature Simulations I. Thermally Averaged Cyclotron Scattering Cross Sections, Mean Free Photon-Path Tables, and Electron Momentum Sampling

Electron cyclotron resonant scattering features (CRSFs) are observed as absorption-like lines in the spectra of X-ray pulsars. A significant fraction of the computing time for Monte Carlo simulations of these quantum mechanical features is spent on the calculation of the mean free path for each individual photon before scattering, since it involves a complex numerical integration over the scattering cross section and the (thermal) velocity distribution of the scattering electrons. We aim to numerically calculate interpolation tables which can be used in CRSF simulations to sample the mean free path of the scattering photon and the momentum of the scattering electron. The tables also contain all the information required for sampling the scattering electron's final spin. The tables were calculated using an adaptive Simpson integration scheme. The energy and angle grids were refined until a prescribed accuracy is reached. The tables are used by our simulation code to produce artificial CRSF spectra. The electron momenta sampled during these simulations were analyzed and justified using theoretically determined boundaries. We present a complete set of tables suited for mean free path calculations of Monte Carlo simulations of the cyclotron scattering process for conditions expected in typical X-ray pulsar accretion columns (0.01 B/B(sub crit) is less than or equal to 0.12, where B(sub crit) = 4.413 x 1013 G, and 3 keV kBT 15 keV). The sampling of the tables is chosen such that the results have an estimated relative error of at most 1/15 for all points in the grid. The tables are available online (see link in footnote, page 1).

Schwarm, F.-W.↗
DOE OSTI2020

Computing real time correlation functions on a hybrid classical/quantum computer

Quantum devices may overcome limitations of classical computers in studies of nuclear structure functions and parton Wigner distributions of protons and nuclei. In this talk, we discuss a worldline approach to compute nuclear structure functions in the high energy Regge limit of QCD using a hybrid quantum computer, by expressing the fermion determinant in the QCD path integral as a quantum mechanical path integral over 0 + 1-dimensional fermionic and bosonic world-lines in background gauge fields. Our simplest example of computing the well-known dipole model result for the structure function F 2 in the high energy Regge limit is feasible with NISQ era technology using few qubits and shallow circuits. We note this example can be scaled up in complexity and extended in scope to compute structure functions, scattering amplitudes and other real-time correlation functions in QCD, relevant for example to describe non-equilibrium transport of quarks and gluons in a Quark-Gluon-Plasma.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗