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Results for “Variational wave functional methods”

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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1975

Analysis of the dynamic response of a supersonic inlet to flow-field perturbations upstream of the normal shock

A linearized mathematical analysis is presented for determining the response of normal shock position and subsonic duct pressures to flow-field perturbations upstream of the normal shock in mixed-compression supersonic inlets. The inlet duct cross-sectional area variation is approximated by constant-area sections; this approximation results in one-dimensional wave equations. A movable normal shock separates the supersonic and subsonic flow regions, and a choked exit is assumed for the inlet exit condition. The analysis leads to a closed-form matrix solution for the shock position and pressure transfer functions. Analytical frequency response results are compared with experimental data and a method of characteristics solution.

Cole, G. L.↗
DOE OSTI2025

Exploiting a Shortcoming of Coupled-Cluster Theory: The Extent of Non-Hermiticity as a Diagnostic Indicator of Computational Accuracy

The fundamental non-Hermitian nature of the forms of the coupled-cluster (CC) theory widely used in quantum chemistry has usually been viewed as a negative, but the present paper shows how this can be used to an advantage. Specifically, the non-symmetric nature of the reduced one-particle density matrix (in the molecular orbital basis) is advocated as a diagnostic indicator of computational quality. In the limit of the full coupled-cluster theory [which is equivalent to full configuration interaction (FCI)], the electronic wave function and correlation energy are exact within a given one-particle basis set, and the symmetric character of the exact density matrix is recovered. The extent of the density matrix asymmetry is shown to provide a measure of “how difficult the problem is” (like the well-known T 1 diagnostic), but its variation with the level of theory also gives information about “how well this particular method works”, irrespective of the difficulty of the problem at hand. The proposed diagnostic is described and applied to a select group of small molecules, and an example of its overall utility for the practicing quantum chemist is illustrated through its application to the beryllium dimer (Be 2 ). Future application of this idea to excited states, open-shell systems, and symmetry-breaking problems and an extension of the method to the two-particle density are then proposed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2011

Receive Mode Analysis and Design of Microstrip Reflectarrays

Traditionally microstrip or printed reflectarrays are designed using the transmit mode technique. In this method, the size of each printed element is chosen so as to provide the required value of the reflection phase such that a collimated beam results along a given direction. The reflection phase of each printed element is approximated using an infinite array model. The infinite array model is an excellent engineering approximation for a large microstrip array since the size or orientation of elements exhibits a slow spatial variation. In this model, the reflection phase from a given printed element is approximated by that of an infinite array of elements of the same size and orientation when illuminated by a local plane wave. Thus the reflection phase is a function of the size (or orientation) of the element, the elevation and azimuth angles of incidence of a local plane wave, and polarization. Typically, one computes the reflection phase of the infinite array as a function of several parameters such as size/orientation, elevation and azimuth angles of incidence, and in some cases for vertical and horizontal polarization. The design requires the selection of the size/orientation of the printed element to realize the required phase by interpolating or curve fitting all the computed data. This is a substantially complicated problem, especially in applications requiring a computationally intensive commercial code to determine the reflection phase. In dual polarization applications requiring rectangular patches, one needs to determine the reflection phase as a function of five parameters (dimensions of the rectangular patch, elevation and azimuth angles of incidence, and polarization). This is an extremely complex problem. The new method employs the reciprocity principle and reaction concept, two well-known concepts in electromagnetics to derive the receive mode analysis and design techniques. In the "receive mode design" technique, the reflection phase is computed for a plane wave incident on the reflectarray from the direction of the beam peak. In antenna applications with a single collimated beam, this method is extremely simple since all printed elements see the same angles of incidence. Thus the number of parameters is reduced by two when compared to the transmit mode design. The reflection phase computation as a function of five parameters in the rectangular patch array discussed previously is reduced to a computational problem with three parameters in the receive mode. Furthermore, if the beam peak is in the broadside direction, the receive mode design is polarization independent and the reflection phase computation is a function of two parameters only. For a square patch array, it is a function of the size, one parameter only, thus making it extremely simple.

Rengarajan, Sembiam↗
NASA NTRS1960

The Numerical Calculation of Flow Past Conical Bodies Supporting Elliptic Conical Shock Waves at Finite Angles of Incidence

The inverse method, with the shock wave prescribed to be an elliptic cone at a finite angle of incidence, is applied to calculate numerically the supersonic perfect-gas flow past conical bodies not having axial symmetry. Two formulations of the problem are employed, one using a pair of stream functions and the other involving entropy and components of velocity. A number of solutions are presented, illustrating the numerical methods employed, and showing the effects of moderate variation of the initial parameters.

Briggs, Benjamin R.↗
NASA NTRS1963

Application of Dorodnitsyn's Integral Method to Nonequilibrium Flows over Pointed Bodies

Dorodnitsyn's integral method is used to obtain an approximate solution to the supersonic nonequilibrium flow over pointed bodies with attached shock waves. The partial differential equations governing the flow are converted to an approximate set of ordinary equations, which are solved by numerical integration starting at the body tip. Detailed analytical and numerical results for the first approximation are presented, considering the vibrational relaxation of a diatomic gas over a wedge or cone. It is shown that the first approximation yields: (1) The exact flow-variable gradients at the wedge tip (2) Expressions for the flow-variable gradients at the cone tip which are in agreement with extrapolations of characteristics calculations (3) A good approximate algebraic solution for frozen or equilibrium conical flow (4) An approximate expression for the nonequilibrium-flow stream function which affords a means of obtaining variations across the shock layer of the temperature and vibrational energy. Numerical results for both the wedge and cone compare favorably with identical cases computed by the method of characteristics.

NONEQUILIBRIUM FLOW↗
NASA NTRS1972

Atmospheric pressure, density, temperature and wind variations between 50 and 200 km

Data on atmospheric pressure, density, temperature and winds between 50 and 200 km were collected from sources including Meteorological Rocket Network data, ROBIN falling sphere data, grenade release and pitot tube data, meteor winds, chemical release winds, satellite data, and others. These data were analyzed by a daily difference method and results on the distribution statistics, magnitude, and spatial structure of the irregular atmospheric variations are presented. Time structures of the irregular variations were determined by the analysis of residuals from harmonic analysis of time series data. The observed height variations of irregular winds and densities are found to be in accord with a theoretical relation between these two quantities. The latitude variations (at 50 - 60 km height) show an increasing trend with latitude. A possible explanation of the unusually large irregular wind magnitudes of the White Sands MRN data is given in terms of mountain wave generation by the Sierra Nevada range about 1000 km west of White Sands. An analytical method is developed which, based on an analogy of the irregular motion field with axisymmetric turbulence, allows measured or model correlation or structure functions to be used to evaluate the effective frequency spectra of scalar and vector quantities of a spacecraft moving at any speed and at any trajectory elevation angle.

Justus, C. G.↗
DOE OSTI2021

Scale-bridging with the extended/generalized finite element method for linear elastodynamics

This paper presents an extended/generalized finite element method for bridging scales in linear elastodynamics in the absence of scale separation. More precisely, the GFEMgl framework is expanded to enable the numerical solution of multiscale problems through the automated construction of specially-tailored shape functions, thereby enabling high-fidelity finite element modeling on simple, fixed finite element meshes. Furthermore, this introduces time-dependencies in the shape functions in that they are subject to continuous adaptation with time. The temporal aspects of the formulation are investigated by considering the Newmark-β time integration scheme, and the efficacy of mass lumping strategies is explored in an explicit time-stepping scheme. This method is demonstrated on representative wave propagation examples as well as a dynamic fracture problem to assess its accuracy and flexibility.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Evaluation of turbulence induced noise in coherent anti-Stokes Raman scattering

The effect of turbulence in a transonic wind tunnel on coherent anti-Stokes Raman scattering is considered. The driving pump and Stokes waves are taken to be coaxially propagating Gaussian beam waves which are focused on the Raman active medium through the turbulent boundary layer of the flow tube. The random index of refraction variations in the layer are modeled as phase perturbations of the driving waves which cause a reduction of the mean on-axis field and an increase in the mean diameter of the beams. Effective Gaussian beam parameters are developed and the radiated anti-Stokes power calculated as a function of the phase screen parameters. A significant reduction in signal strength occurs for realistic estimates of the phase screen parameter appropriate to a confined transonic flow. A method for estimating the signal degradation which could be applied to other experimental situations is presented.

Elliott, R. A.↗
DOE OSTI2020

Dual-cone variational calculation of the two-electron reduced density matrix

The computation of strongly correlated quantum systems is challenging because of its potentially exponential scaling in the number of electron configurations. Variational calculation of the two-electron reduced density matrix (2-RDM) without the many-electron wave function exploits the pairwise nature of the electronic Coulomb interaction to compute a lower bound on the ground-state energy with polynomial computational scaling. Recently, a dual-cone formulation of the variational 2-RDM calculation was shown to generate the ground-state energy, albeit not the 2-RDM, at a substantially reduced computational cost, especially for higher $\textit{N}$-representability conditions such as the T2 constraint. Here we generalize the dual-cone variational 2-RDM method to compute not only the ground-state energy but also the 2-RDM. The central result is that we can compute the 2-RDM from a generalization of the Hellmann-Feynman theorem. Specifically, we prove that in the Lagrangian formulation of the dual-cone optimization the 2-RDM is the Lagrange multiplier. Further, we apply the method to computing the energies and properties of strongly correlated electrons—including atomic charges, electron densities, dipole moments, and orbital occupations—in an illustrative hydrogen chain and the nitrogen-fixation catalyst FeMoco. The dual variational computation of the 2-RDM with T2 or higher N -representability conditions provides a polynomially scaling approach to strongly correlated molecules and materials with significant applications in atomic and molecular and condensed-matter chemistry and physics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Two-nucleon 𝑆-wave interactions at the SU(3) flavor-symmetric point with 𝑚 𝑢⁢𝑑 ≈ 𝑚$^{phys}_𝑠$: A first lattice QCD calculation with the stochastic Laplacian Heaviside method

We report on the first application of the stochastic Laplacian Heaviside method for computing multiparticle interactions with lattice QCD to the two-nucleon system. Like the Laplacian Heaviside method, this method allows for the construction of interpolating operators which can be used to construct a set of positive-definite two-nucleon correlation functions, unlike nearly all other applications of lattice QCD to two nucleons in the literature. It also allows for a variational analysis in which optimal linear combinations of the interpolating operators are formed that couple predominantly to the eigenstates of the system. Utilizing such methods has become of paramount importance to help resolve the discrepancy in the literature on whether two nucleons in either isospin channel form a bound state at pion masses heavier than physical, with the discrepancy persisting even in the SU(3)-flavor-symmetric point with all quark masses near the physical strange quark mass. This is the first in a series of papers aimed at resolving this discrepancy. In the present work, we employ the stochastic Laplacian Heaviside method without a hexaquark operator in the basis at a lattice spacing of 𝑎 ≈0.086 fm, lattice volume of 𝐿 = 48⁢𝑎 ≈ 4.1 fm and pion mass 𝑚 𝜋 ≈ 714 MeV. With this setup, the observed spectrum of two-nucleon energy levels strongly disfavors the presence of a bound state in either the deuteron or dineutron channel.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Finding simplicity: unsupervised discovery of features, patterns, and order parameters via shift-invariant variational autoencoders *

Abstract Recent advances in scanning tunneling and transmission electron microscopies (STM and STEM) have allowed routine generation of large volumes of imaging data containing information on the structure and functionality of materials. The experimental data sets contain signatures of long-range phenomena such as physical order parameter fields, polarization, and strain gradients in STEM, or standing electronic waves and carrier-mediated exchange interactions in STM, all superimposed onto scanning system distortions and gradual changes of contrast due to drift and/or mis-tilt effects. Correspondingly, while the human eye can readily identify certain patterns in the images such as lattice periodicities, repeating structural elements, or microstructures, their automatic extraction and classification are highly non-trivial and universal pathways to accomplish such analyses are absent. We pose that the most distinctive elements of the patterns observed in STM and (S)TEM images are similarity and (almost-) periodicity, behaviors stemming directly from the parsimony of elementary atomic structures, superimposed on the gradual changes reflective of order parameter distributions. However, the discovery of these elements via global Fourier methods is non-trivial due to variability and lack of ideal discrete translation symmetry. To address this problem, we explore the shift-invariant variational autoencoders (shift-VAEs) that allow disentangling characteristic repeating features in the images, their variations, and shifts that inevitably occur when randomly sampling the image space. Shift-VAEs balance the uncertainty in the position of the object of interest with the uncertainty in shape reconstruction. This approach is illustrated for model 1D data, and further extended to synthetic and experimental STM and STEM 2D data. We further introduce an approach for training shift-VAEs that allows finding the latent variables that comport to known physical behavior. In this specific case, the condition is that the latent variable maps should be smooth on the length scale of the atomic lattice (as expected for physical order parameters), but other conditions can be imposed. The opportunities and limitations of the shift VAE analysis for pattern discovery are elucidated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Quantum simulations of nuclear resonances with variational methods

Background: The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian Hamiltonian. Quantum computing, particularly for quantum many-body systems, offers a promising alternative, especially within the constraints of current noisy intermediate-scale quantum (NISQ) devices. Purpose: This work aims to simulate nuclear resonances using quantum algorithms by developing a variational framework compatible with non-Hermitian Hamiltonians and implementing it fully on a quantum simulator. Methods: We employ the complex scaling technique to extract resonance positions classically and adapt it for quantum simulations using a two-step algorithm. First, we transform the non-Hermitian Hamiltonian into a Hermitian form by using the energy variance as a cost function within a variational framework. Second, we perform 𝜃-trajectory calculations to determine optimal resonance positions in the complex energy plane. To address resource constraints on NISQ devices, we utilize Gray code (GC) encoding to reduce qubit requirements. Results: We first validate our approach using a schematic potential model that mimics a nuclear potential, successfully reproducing known resonance energies with high fidelity. We then extend the method to a more realistic 𝛼−𝛼 nuclear potential and compute the 𝐷- and 𝐺-wave resonance energies with a basis size of 𝑁=16, using only four qubits. The quantum simulation results closely match the classical values, demonstrating the feasibility of our approach. Conclusions: This study demonstrates, for the first time, that the complete 𝜃-trajectory method can be implemented on a quantum computer without relying on any classical input beyond the Hamiltonian. The results establish a scalable and efficient quantum framework for simulating resonance phenomena in nuclear systems. This work represents a significant step toward quantum simulations of open quantum systems and lays the foundation for future investigations into resonance structures in nuclear, atomic, and molecular physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic ΔSCF

Block-localized wave function is a useful method for optimizing constrained determinants. In this article, we extend the generalized block-localized wave function technique to relativistic two-component framework. Optimization of excited state determinants for two-component wave functions presents a unique challenge because the excited state manifold is often quite dense with degenerate states. Furthermore, we test the degree to which certain symmetries result naturally from the ΔSCF optimization such as time reversal symmetry and symmetry with respect to the total angular momentum operator on a series of atomic systems. Variational optimizations may often break symmetry in order to lower the overall energy, just as unrestricted Hartree-Fock breaks spin symmetry. Overall, we demonstrate that time reversal symmetry is roughly maintained when using Hartree-Fock, but less so when using Kohn-Sham density functional theory. Additionally, maintaining total angular momentum symmetry appears to be system dependent and not guaranteed. Finally, we were able to trace the breaking of total angular momentum symmetry to the relaxation of core electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Direct Calculation of the Scattering Amplitude Without Partial Wave Decomposition: Inclusion of Correlation Effects - III

In the first two papers in this series, we developed a method for studying electron-hydrogen scattering that does not use partial wave analysis. We constructed an ansatz for the wave function in both the static and static exchange approximations and calculated the full scattering amplitude. Here we go beyond the static exchange approximation, and include correlation in the wave function via a modified polarized orbital. This correlation function provides a significant improvement over the static exchange approximation: the resultant elastic scattering amplitudes are in very good agreement with fully converged partial wave calculations for electron-hydrogen scattering. A fully variational modification of this approach is discussed in the conclusion of the article Popular summary of Direct calculation of the scattering amplitude without partial wave expansion. III ....." by J. Shertzer and A. Temkin. In this paper we continue the development of In this paper we continue the development of a new approach to the way in which researchers have traditionally used to calculate the scattering cross section of (low-energy) electrons from atoms. The basic mathematical problem is to solve the Schroedinger Equation (SE) corresponding the above physical process. Traditionally it was always the case that the SE was reduced to a sequence of one-dimensional (ordinary) differential equations - called partial waves which were solved and from the solutions "phase shifts" were extracted, from which the scattering cross section was calculated.

Shertzer, Janine↗
NASA NTRS1981

Continuation of potential field data to a common altitude

It is noted that the distorsions introduced by the variation of distance between the sources and the measurement points can be important enough to create fake anomalies. The average amplitude of the anomalies at MAGSAT altitude is of the order of a few nT. Thus it is necessary to be careful in reducing MAGSAT data to a common elevation. The achievement of the corresponding anomaly map is of primary importance for the study of regional and long wave length anomalies. A method for the continuation of potential fields is described which consists in representing any harmonic function (in particular the anomaly is function of space coordinates) as a sum of elementary harmonic functions; the continuation being achieved by an inverse technique. Tests, made on a synthetic set of data, evaluate the method.

Lemouel, J. L.↗
NASA NTRS2001

A Robust Retrieval of Water Vapor Column In Dry Arctic Conditions Using the Rotating Shadowband Spectroradiometer

A method to retrieve water vapor column using the 940-nm water vapor absorption band in dry Arctic conditions is presented. The retrievals with this method are stable with respect to uncertainties in instrument radiometric calibration, air pressure, solar source function, and aerosols. The water vapor column was retrieved with this method using spectra obtained with the rotating shadowband spectroradiometer (RSS) that was deployed during an intensive observation period near Barrow, Alaska, in March 1999. A line-by-line radiative transfer model was used to compute water vapor transmittance. The retrievals with this method are compared with retrievals obtained from three independent measurements with microwave radiometers. All four measurements show the same pattern of temporal variations. The RSS results agree most closely with retrievals obtained with the millimeter-wave imaging radiometer (MIR) at its 183 GHz +/- 7 double-side band channel. Their correlation over a period of 7 days when water vapor column varied between 0.75 mm and 3.6 mm (according to RSS) is 0.968 with MIR readings 0.12 mm higher on average.

Kiedron, P.↗
NASA NTRS1978

Anomalous attenuation of ultrasound in ferrofluids under the influence of a magnetic field

Ultrasonic wave propagation has been studied in a water-base ferrofluid by pulse-echo methods. A commercial box-car integrator was used to measure the change in attenuation due to an external magnetic field applied at various angles relative to the ultrasonic propagation vector. Anomalous results were obtained when the attenuation was plotted as a function of the magnetic field strength. As the field increased, the attenuation reached a maximum and then decreased to a flat minimum before it approached saturation at a field of 2 KG. This variation of attenuation with magnetic field cannot be explained from the simple picture derivable from the work of McTague on the viscosity of ferrofluids. In no case was the viscosity seen to decrease with field, nor was the oscillatory behavior observed. The results of this study were compared with the theory developed by Parsons.

Isler, W. E.↗
DOE OSTI2022

Dynamic Rupture Modeling of the 1999 Chi-Chi, Taiwan Earthquake Using 3DFinite Element Method. Sensitivity Analysis of Slip Rate Function to Model Parameters of Crustal Weak-Zone

The main objective of this study was the dynamic rupture modeling of the M7.3 1999 Chi-Chi, Taiwan earthquake. The purpose of the numerical modeling was two folded. First, using models of rupture dynamics, derive kinematic rupture characteristics, including spatial and temporal variations of the slip rate time history and rupture speed, in the long-period ground motion generation area (LMGA), strong motion generation areas (SMGAs) and background fault area for a thrust shallow rupture. Second, investigate the sensitivity of source time function characteristics in the LMGA and SMGA areas to model parameterization of low-velocity weak zone, such as thickness and shear wave velocity.

58 GEOSCIENCES↗