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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Hamiltonian parameter inference from resonant inelastic x-ray scattering with active learning

Identifying model Hamiltonians is a vital step toward creating predictive models of materials. Here, in this study, we combine Bayesian optimization with the EDRIXS numerical package to infer Hamiltonian parameters from resonant inelastic x-ray scattering (RIXS) spectra within the single atom approximation. To evaluate the efficacy of our method, we test it on experimental RIXS spectra of NiPS 3 , NiCl 2 , Ca 3 ⁢LiOsO 6 , and Fe 2⁢ O 3 , and demonstrate that it can reproduce results obtained from hand-fitted parameters to a precision similar to expert human analysis while providing a more systematic mapping of parameter space. Our work provides a key first step toward solving the inverse scattering problem to extract effective multi-orbital models from information-dense RIXS measurements, which can be applied to a host of quantum materials. We also propose atomic model parameter sets for two materials, Ca 3⁢ LiOsO 6 and Fe 2⁢ O 3 , that were previously missing from the literature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Machine Learning assisted optimization and parameter space exploration dataset of spin ice Hamiltonian

This repository contains both simulated and experimental structure factor data for the data challenge involving the inverse scattering problem. The simulated data were generated during a machine-learning-assisted optimization routine described in ref[1]. The experimental structure factor was measured on a rare-earth oxide, Dy2Ti2O7 using diffuse neutron scattering from time-of-flight techniques on the CORELLI instrument at the Spallation Neutron Source, Oak Ridge National Laboratory. A Metropolis Monte Carlo code implemented to run in a High-performance computing setting was used to calculated simulated structure factors for the spin-ice Hamiltonian at 680 mK, which is the same temperature as for the experimental data. The total size of all the files in this repository is 5.12 GB. A detailed description of the files is given below. ExperimentalData_630mK.dat – A linearized version of 3-dimensional experimental data of size 61×81×21. This data was processed to remove an estimation of non-magnetic background, including nuclear scattering signal and instrumentation background. Parameters.dat – 6700 samples were evaluated over the 4-dimensional parameter space (J_1, J_2, J_3 and J_(3^' )). There is an additional parameter, D in the spin Hamiltonian to mimic the dipolar interaction between magnetic ions. However, this parameter, D was fixed to a value determined by prior work. This file contains five columns for the parameters J_1, J_2, J_3, J_(3^' ) and D respectively. 3D_Simulation_Data.dat – The simulated structure factor, S(Q) data are included in this file. Each raw contains a linearized array of 3D volumes of S(Q) calculated for the parameter set given in the corresponding row of the file Parameters.dat. The size of the volume data was matched to the experimental data. Qx(h,-h,0).dat, Qy(k,k,-2k).dat, Qz(l,l,l).dat – These files contain the h, k, and l values along with the reciprocal vectors [h,-h,0], [k,k,-2k] and [l,l,l] respectively.

36 MATERIALS SCIENCE↗
NASA NTRS1975

Prolongation structures of nonlinear evolution equations

A technique is developed for systematically deriving a 'prolongation structure' - a set of interrelated potentials and pseudopotentials - for nonlinear partial differential equations in two independent variables. When this is applied to the Korteweg-de Vries equation, a new infinite set of conserved quantities is obtained. Known solution techniques are shown to result from the discovery of such a structure: related partial differential equations for the potential functions, linear 'inverse scattering' equations for auxiliary functions, Backlund transformations. Generalizations of these techniques will result from the use of irreducible matrix representations of the prolongation structure.

Wahlquist, H. D.↗
NASA NTRS1977

Reduction of the equation for lower hybrid waves in a plasma to a nonlinear Schroedinger equation

Equations describing the nonlinear propagation of waves in an anisotropic plasma are rarely exactly soluble. However it is often possible to make approximations that reduce the exact equations into a simpler equation. The use of MACSYMA to make such approximations, and so reduce the equation describing lower hybrid waves into the nonlinear Schrodinger equation which is soluble by the inverse scattering method is demonstrated. MACSYMA is used at several stages in the calculation only because there is a natural division between calculations that are easiest done by hand, and those that are easiest done by machine.

Karney, C. F. F.↗
NASA NTRS1979

On certain families of rational functions arising in dynamics

It is noted that linear systems, depending on parameters, can occur in diverse situations including families of rational solutions to the Korteweg-de Vries equation or to the finite Toda lattice. The inverse scattering method used by Moser (1975) to obtain canonical coordinates for the finite homogeneous Toda lattice can be used for the synthesis of RC networks. It is concluded that the multivariable RC setting is ideal for the analysis of the periodic Toda lattice.

Byrnes, C. I.↗
NASA NTRS1982

Initial conditions and Korteweg-de Vries solitons

The effects of rectangular initial data on the evolution of solitons governed by the Korteweg-de Vries equation is studied. Both isolated and separated disturbances are considered, providing some general insight into how the nature of the initial condition influences the appearance of solitons in the asymptotic state. The analytic approach is based on the inverse scattering transform which relates the initial condition to Schroedinger's equation. The results are used to model the initial shallow-water disturbances, and the results can be summarized by stating that the number of evolved solitons depends on the strength of each rectangular disturbance, the relative amplitudes of the rectangular disturbances, and the relative proximity of the disturbances.

Weidman, P. D.↗
NASA NTRS1984

Response characteristics of laser diffraction particle size analyzers - Optical sample volume extent and lens effects

The response characteristics of laser diffraction particle sizing instruments were studied theoretically and experimentally. In particular, the extent of optical sample volume and the effects of receiving lens properties were investigated in detail. The experimental work was performed with a particle size analyzer using a calibration reticle containing a two-dimensional array of opaque circular disks on a glass substrate. The calibration slide simulated the forward-scattering characteristics of a Rosin-Rammler droplet size distribution. The reticle was analyzed with collection lenses of 63 mm, 100 mm, and 300 mm focal lengths using scattering inversion software that determined best-fit Rosin-Rammler size distribution parameters. The data differed from the predicted response for the reticle by about 10 percent. A set of calibration factor for the detector elements was determined that corrected for the nonideal response of the instrument. The response of the instrument was also measured as a function of reticle position, and the results confirmed a theoretical optical sample volume model presented here.

Hirleman, E. D.↗
NASA NTRS1992

Stability and bifurcation of quasiparallel Alfven solitons

The inverse scattering transformation (IST) is used to study the one-parameter and two-parameter soliton families of the derivative nonlinear Schroedinger (DNLS) equation. The two-parameter soliton family is determined by the discrete complex eigenvalue spectrum of the Kaup-Newell scattering problem and the one-parameter soliton family corresponds to the discrete real eigenvalue spectrum. The structure of the IST is exploited to discuss the existence of discrete real eigenvalues and to prove their structural stability to perturbations of the initial conditions. Also, though the two-parameter soliton is structurally stable in general, it is shown that a perturbation of the initial conditions may change the two-parameter soliton into a degenerate soliton which, in turn, is structurally unstable. This degenerate, or double pole, soliton may bifurcate due to a perturbation of the initial conditions into a pair of one-parameter solitons. If the initial profile is on compact support, then this pair of one-parameter solitons must be compressive and rarefactive respectively. Finally, the Gelfand-Levitan equations appropriate for the double pole soliton are solved.

Hamilton, R. L.↗
NASA NTRS1992

Formation of quasiparallel Alfven solitons

The formation of quasi-parallel Alfven solitons is investigated through the inverse scattering transformation (IST) for the derivative nonlinear Schroedinger (DNLS) equation. The DNLS has a rich complement of soliton solutions consisting of a two-parameter soliton family and a one-parameter bright/dark soliton family. In this paper, the physical roles and origins of these soliton families are inferred through an analytic study of the scattering data generated by the IST for a set of initial profiles. The DNLS equation has as limiting forms the nonlinear Schroedinger (NLS), Korteweg-de-Vries (KdV) and modified Korteweg-de-Vries (MKdV) equations. Each of these limits is briefly reviewed in the physical context of quasi-parallel Alfven waves. The existence of these limiting forms serves as a natural framework for discussing the formation of Alfven solitons.

Hamilton, R. L.↗
NASA NTRS1991

Krylov Subspace Methods for Complex Non-Hermitian Linear Systems

We consider Krylov subspace methods for the solution of large sparse linear systems Ax = b with complex non-Hermitian coefficient matrices. Such linear systems arise in important applications, such as inverse scattering, numerical solution of time-dependent Schrodinger equations, underwater acoustics, eddy current computations, numerical computations in quantum chromodynamics, and numerical conformal mapping. Typically, the resulting coefficient matrices A exhibit special structures, such as complex symmetry, or they are shifted Hermitian matrices. In this paper, we first describe a Krylov subspace approach with iterates defined by a quasi-minimal residual property, the QMR method, for solving general complex non-Hermitian linear systems. Then, we study special Krylov subspace methods designed for the two families of complex symmetric respectively shifted Hermitian linear systems. We also include some results concerning the obvious approach to general complex linear systems by solving equivalent real linear systems for the real and imaginary parts of x. Finally, numerical experiments for linear systems arising from the complex Helmholtz equation are reported.

Freund, Roland W.↗
NASA NTRS1993

The soliton transform and a possible application to nonlinear Alfven waves in space

The inverse scattering transform (IST) based on the derivative nonlinear Schroedinger (DNLS) equation is applied to a complex time series of nonlinear Alfven wave data generated by numerical simulation. The IST describes the long-time evolution of quasi-parallel Alfven waves more efficiently than the Fourier transform, which is adapted to linear rather than nonlinear problems. When dissipation is added, so the conditions for the validity of the DNLS are not strictly satisfied, the IST continues to provide a compact description of the wavefield in terms of a small number of decaying envelope solitons.

Hada, T.↗
NASA NTRS1996

There aren't Non-Standard Solutions for the Braid Group Representations of the QYBE Associated with 10-D Representations of SU(4)

It is well known that the quantum Yang-Baxter equations (QYBE) play an important role in various theoretical and mathematical physics, such as completely integrable system in (1 + 1)-dimensions, exactly solvable models in statistical mechanics, the quantum inverse scattering method and the conformal field theories in 2-dimensions. Recently, much remarkable progress has been made in constructing the solutions of the QYBE associated with the representations of lie algebras. It is shown that for some cases except the standard solutions, there also exist new solutions, but the others have not non-standard solutions. In this paper by employing the weight conservation and the diagrammatic techniques we show that the solution associated with the 10-D representations of SU (4) are standard alone.

Yijun, Huang↗
NASA NTRS2005

A Tower-based Prototype VHF/UHF Radar for Subsurface Sensing: System Description and Data Inversion Results

Knowledge of subsurface characteristics such as permittivity variations and layering structure could provide a breakthrough in many terrestrial and planetary science disciplines. For Earth science, knowledge of subsurface and subcanopy soil moisture layers can enable the estimation of vertical flow in the soil column linking surface hydrologic processes with that in the subsurface. For planetary science, determining the existence of subsurface water and ice is regarded as one of the most critical information needs for the study of the origins of the solar system. The subsurface in general can be described as several near-parallel layers with rough interfaces. Each homogenous rough layer can be defined by its average thickness, permittivity, and rms interface roughness assuming a known surface spectral distribution. As the number and depth of layers increase, the number of measurements needed to invert for the layer unknowns also increases, and deeper penetration capability would be required. To nondestructively calculate the characteristics of the rough layers, a multifrequency polarimetric radar backscattering approach can be used. One such system is that we have developed for data prototyping of the Microwave Observatory of Subcanopy and Subsurface (MOSS) mission concept. A tower-mounted radar makes backscattering measurements at VHF, UHF, and L-band frequencies. The radar is a pulsed CW system, which uses the same wideband antenna to transmit and receive the signals at all three frequencies. To focus the beam at various incidence angles within the beamwidth of the antenna, the tower is moved vertically and measurements made at each position. The signals are coherently summed to achieve focusing and image formation in the subsurface. This requires an estimate of wave velocity profiles. To solve the inverse scattering problem for subsurface velocity profile simultaneously with radar focusing, we use an iterative technique based on a forward numerical solution of the layered rough surface problem. The layers are each defined in terms of a small number of unknown distributions as given above. An a priori estimate of the solution is first assumed, based on which the forward problem is solved for the backscattered measurements. This is compared with the measured data and using iterative techniques an update to the solution for the unknowns is calculated. The process continues until convergence is achieved. Numerical results will be shown using actual radar data acquired with the MOSS tower radar system in Arizona in Fall 2003, and compared with in-situ measurements.

Moghaddam, Mahta↗
DOE OSTI2025

Scattering-based structural inversion of soft materials via Kolmogorov–Arnold networks

Small-angle scattering techniques are indispensable tools for probing the structure of soft materials. However, traditional analytical models often face limitations in structural inversion for complex systems, primarily due to the absence of closed-form expressions of scattering functions. To address these challenges, we present a machine learning framework based on the Kolmogorov–Arnold Network (KAN) for directly extracting real-space structural information from scattering spectra in reciprocal space. This model-independent, data-driven approach provides a versatile solution for analyzing intricate configurations in soft matter. By applying the KAN to lyotropic lamellar phases and colloidal suspensions—two representative soft matter systems—we demonstrate its ability to accurately and efficiently resolve structural collectivity and complexity. Here, our findings highlight the transformative potential of machine learning in enhancing the quantitative analysis of soft materials, paving the way for robust structural inversion across diverse systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

3D strain field reconstruction by inversion of dynamical scattering

Strain governs not only the mechanical response of materials but also their electronic, optical, and catalytic properties. For this reason, the measurement of the 3D strain field is crucial for a detailed understanding and for further development of material properties through strain engineering. However, measuring strain variations along the electron beam direction has remained a major challenge for (scanning-) transmission electron microscopy (S/TEM). In this article, we present a method for 3D strain field determination using 4D-STEM. The method is based on the inversion of dynamical diffraction effects, which occur at strain field variations along the beam direction. We test the method against simulated data with a known ground truth and demonstrate its application to an experimental 4D-STEM dataset from an inclined pseudomorphically grown Al0.47Ga0.53N layer.

Niermann, Laura↗