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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Polar-core spin vortex of quasi-2D ferromagnetic spin-1 condensate in a flat-bottomed optical trap with a weak magnetic field

Motivated by the recent experiments realized in a flat-bottomed optical trap (Navon et al., 2015; Chomaz et al., 2015), we study the ground state of polar-core spin vortex of quasi-2D ferromagnetic spin-1 condensate in a finite-size homogeneous trap with a weak magnetic field. The exact spatial distribution of local spin is obtained with a variational method. Unlike the fully-magnetized planar spin texture with a zero-spin core, which was schematically demonstrated in previous studies for the ideal polar-core spin vortex in a homogeneous trap with infinitely large boundary, some plateaus and two-cores structure emerge in the distribution curves of spin magnitude in the polar-core spin vortex we obtained for the larger effective spin-dependent interaction. More importantly, the spin values of the plateaus are not 1 as expected in the fully-magnetized spin texture, except for the sufficiently large spin-dependent interaction and the weak-magnetic-field limit. We attribute the decrease of spin value to the effect of finite size of the system. The spin values of the plateaus can be controlled by the quadratic Zeeman energy q of the weak magnetic field, which decreases with the increase of q.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

On the Energy of a “One-Dimensional” Two-Electron Atom

Based on the perturbation theory and variational method long known for a “three-dimensional” atom, the ground and first excited state energies are calculated for a “one-dimensional” two-electron atom in the “one-dimensional ortho-helium” configuration, which can be obtained experimentally in principle, as has been already done for a Na Bose condensate, or produced in a super strong magnetic field B ≫ (2α){sup 2}B{sub 0} (B{sub 0} = m{sup 2}c{sup 3}/eħ ≈ 4.41 × 10{sup 13} G). The “screening constant” σ for this atom in the ground and excited states was about 0.20 and 0.17, 0.18, respectively, depending on the relative parity PP' of the electronic states, which is somewhat smaller than in “two-dimensional” and “three-dimensional” variants (in these cases, this constant in the ground state is almost the same and about 0.3). The frequencies of the main spectral lines of a “onedimensional” He atom representing a doublet split over the relative parity PP' are found. The presence of the close lines of this doublet in the emission spectrum of magnetars at frequencies ω{sub 1,2} ≈ {1.15; 1.17}α{sup 2}(c/λC) (α = e{sup 2}/ħc, λ{sub C} =ħ/mc) corresponding to the “one-dimensional ortho-helium” would suggest the existence of a superstrong magnetic field in such astrophysical objects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Constraints on the finite volume two-nucleon spectrum at 𝑚𝜋 ≈806 MeV

The low-energy, finite-volume spectrum of the two-nucleon system at a quark mass corresponding to a pion mass of 𝑚𝜋≈806 MeV is studied with lattice quantum chromodynamics (LQCD) using variational methods. The interpolating-operator sets used in [Variational study of two-nucleon systems with lattice QCD, Phys. Rev. D 107, 094508 (2023).] are extended by including a complete basis of local hexaquark operators, as well as plane-wave dibaryon operators built from products of both positive- and negative-parity nucleon operators. Results are presented for the isosinglet and isotriplet two-nucleon channels. In both channels, noticeably weaker variational bounds on the lowest few energy eigenvalues are obtained from operator sets which contain only hexaquark operators or operators constructed from the product of two negative-parity nucleons, while other operator sets produce low-energy variational bounds which are consistent within statistical uncertainties. The consequences of these studies for the LQCD understanding of the two-nucleon spectrum are investigated.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

The Heavy Rainfall Mechanism Revealed by a Terrain-Resolving 4DVar Data Assimilation System—A Case Study

In this study, a newly developed terrain-resolving four-dimensional variational (4DVar)-based data assimilation system, Immersed Boundary Method_Variational Doppler Radar Analysis System (IBM_VDRAS), is applied to investigate the mechanisms leading to a heavy precipitation event that occurred in Taiwan during the Southwesterly Monsoon Experiment (SoWMEX) conducted in 2008. The multivariate analyses using IBM_VDRAS and surface observations reveal that the warm and moist southwesterly flow from the ocean decelerates after making landfall, forming a surface convergence zone along the coast, which is further strengthened during the passage of a prefrontal rainband. The flow ascends as it advances inland until reaching the mountains, producing persistent precipitation and the enhancement of evaporative cooling as well as a widespread high pressure zone. A very shallow (<0.4 km) layer of offshore flow can be identified over the southwestern plain, which helps to generate a quasi-stationary convergence zone near the coast. Furthermore, sensitivity studies are carried out to quantify the relative importance of the contributions made by topographic blockage, evaporative cooling, and their nonlinear interaction, to the evolution of this type of convective system. The influence of the topography is identified as the dominant factor in modulating the flow structure of the rainfall system. However, it is the nonlinear interaction between terrain and evaporation that determines the distribution of the temperature and pressure fields.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Evaluation method of beam instability in laser ion source using solenoid

In a laser ion source using solenoid field confinement, it is known that an ion beam becomes unstable in the certain range of a magnetic field. Although it is essential to quantify the instability when discussing the unstable region of the beam, it is difficult to evaluate the beam instability by peak current or the amount of charge because an irregular change of temporal profile occurs in addition to the shot-by-shot fluctuation of amplitude. In this study, I propose the most appropriate method to evaluate the beam instability using the difference from an average waveform. The validity of the new method was evaluated by comparing three evaluation methods (variation of maximum value, variation of integral of waveforms, and the proposed evaluation method) with the experimentally obtained waveforms with the stable and unstable regions of a solenoid field. The proposed method was verified to best represent the beam instability by laser-induced plasma.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Mesoscopic structure of mixed type domain walls in multiaxial ferroelectrics

The structure of a 180° uncharged rotational domain wall in a multiaxial ferroelectric film is studied in the framework of an analytical Landau-Ginzburg-Devonshire (LGD) approach. Finite element modeling (FEM) is used to solve numerically the system of the coupled nonlinear Euler-Lagrange (EL) second-order differential equations for two components of polarization. We show that the structure of the domain wall and corresponding metastable or stable phase of the film are controlled by a single parameter—the dimensionless ferroelectric anisotropy factor μ. We fitted the static profile of a solitary domain wall, calculated by FEM, with kinklike functions for polarization components, and extracted the five μ-dependent parameters from the fitting to FEM curves. The surprisingly high accuracy of the fitting results for two polarization components in the entire μ range allows us to conclude that the analytical functions, which are trial functions in the direct variational method, can be treated as a high-accuracy variational solution of the static EL equations. We further derive exact two-component analytical solutions of the static EL equations for a polydomain 180° domain structure in a multiaxial ferroelectric film. Using these, we derive analytical expressions for the system free energy and analyze its dependence on the film thickness and boundary conditions at the film surfaces. The single-domain state is ground for zero polarization derivative at the surfaces, while the polydomain states minimize the system energy for zero polarization at the surfaces. Counterintuitively, the energy of the polydomain states split into two levels, “0” and “1,” for zero polarization at the surfaces, and each of the levels contains a large number of close-energy sublevels, whose structure is characterized by a different number and type of domain walls. The analytical solutions can become a useful tool for Bayesian analysis of high-resolution scanning transmission electron microscopy images in ferroelectric films.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Second-Order Chaos Indicators MEGNO2 and OMEGNO2: Theory

Modifications of the Mean Exponential Growth factor of Nearby Orbits (MEGNO) linear variational method called MEGNO2 and OMEGNO2 indicators are introduced. The modifications are based on taking into account not only the linear, but also the nonlinear part of the increment of the phase flow in the divergence among nearby trajectories according to the second-order formulas. The new indicators allow one to determine more quickly the nature of the orbits under study in dynamical systems with zero or small Lyapunov exponents in comparison with the first-order variational indicators. They improve the analysis of regular regions and, in particular, periodic orbits as well as prevent the appearance of spurious structures in the resulting mappings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Simulation of charge readout with segmented tiles in nEXO

nEXO is a proposed experiment to search for the neutrino-less double beta decay (0νββ) of 136 Xe in a tonne-scale liquid xenon time projection chamber (TPC). The nEXO TPC will be equipped with charge collection tiles to form the anode. In this work, the charge reconstruction performance of this anode design is studied with a dedicated simulation package. A multi-variate method and a deep neural network are developed to distinguish simulated 0νββ signals from backgrounds arising from trace levels of natural radioactivity in the detector materials. These simulations indicate that the nEXO TPC with charge-collection tiles shows promising capability to discriminate the 0νββ signal from backgrounds. Furthermore, the estimated half-life sensitivity for 0νββ decay is improved by 20 32)% with the multi-variate (deep neural network) methods considered here, e sensitivity estimated in the nEXO pre-conceptual design report.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Variational deep learning of equilibrium transition path ensembles

Here, we present a time-dependent variational method to learn the mechanisms of equilibrium reactive processes and efficiently evaluate their rates within a transition path ensemble. This approach builds off of the variational path sampling methodology by approximating the time-dependent commitment probability within a neural network ansatz. The reaction mechanisms inferred through this approach are elucidated by a novel decomposition of the rate in terms of the components of a stochastic path action conditioned on a transition. This decomposition affords an ability to resolve the typical contribution of each reactive mode and their couplings to the rare event. The associated rate evaluation is variational and systematically improvable through the development of a cumulant expansion. We demonstrate this method in both over- and under-damped stochastic equations of motion, in low-dimensional model systems, and in the isomerization of a solvated alanine dipeptide. In all examples, we find that we can obtain quantitatively accurate estimates of the rates of the reactive events with minimal trajectory statistics and gain unique insights into transitions through the analysis of their commitment probability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Constructing Current Singularity in a 3D Line-tied Plasma

We revisit Parker's conjecture of current singularity formation in 3D line-tied plasmas using a recently developed numerical method, variational integration for ideal magnetohydrodynamics in Lagrangian labeling. With the frozen-in equation built-in, the method is free of artificial reconnection, and hence it is arguably an optimal tool for studying current singularity formation. Using this method, the formation of current singularity has previously been confirmed in the Hahm–Kulsrud–Taylor problem in 2D. In this paper, we extend this problem to 3D line-tied geometry. The linear solution, which is singular in 2D, is found to be smooth for arbitrary system length. However, with finite amplitude, the linear solution can become pathological when the system is sufficiently long. The nonlinear solutions turn out to be smooth for short systems. Nonetheless, the scaling of peak current density versus system length suggests that the nonlinear solution may become singular at finite length. Finally, with the results in hand, we can neither confirm nor rule out this possibility conclusively, since we cannot obtain solutions with system length near the extrapolated critical value.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Calculation of Dynamical Response Functions Using a Bound-State Method

Abstract We investigate a method to extract response functions (dynamical polarisabilities) directly from a bound-state approach applied to calculations of perturbation-induced reactions. The use of a square-integrable basis leads to a response in the form of a sum of $$\delta $$ δ functions. We integrate this over energy and fit a smooth function to the resulting stepwise-continuous one. Its derivative gives the final approximation to the physical response function. We show that the method reproduces analytical results where known, and analyse the details for a variety of models. We apply it to some simple models, using the stochastic variational method as the numerical method. Albeit we find that this approach, and other numerical techniques, have some difficulties with the threshold behavior in coupled-channel problems with multiple thresholds, its stochastic nature allows us to extract robust results even for such cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Low-lying excited states by constrained DFT

Exploiting the machinery of Constrained Density Functional Theory (CDFT), we propose a variational method for calculating low-lying excited states of molecular systems. We dub this method eXcited CDFT (XCDFT). Excited states are obtained by self-consistently constraining a user-defined population of electrons, N c , in the virtual space of a reference set of occupied orbitals. By imposing this population to be N c = 1.0, we computed the first excited state of 15 molecules from a test set. Our results show that XCDFT achieves an accuracy in the predicted excitation energy only slightly worse than linear-response time-dependent DFT (TDDFT), but without incurring into problems of variational collapse typical of the more commonly adopted ΔSCF method. In addition, we selected a few challenging processes to test the limits of applicability of XCDFT. We find that in contrast to TDDFT, XCDFT is capable of reproducing energy surfaces featuring conical intersections (azobenzene and H3) with correct topology and correct overall energetics also away from the intersection. Venturing to condensed-phase systems, XCDFT reproduces the TDDFT solvatochromic shift of benzaldehyde when it is embedded by a cluster of water molecules. Finally, we find XCDFT to be a competitive method among single-reference methods for computations of excited states in terms of time to solution, rate of convergence, and accuracy of the result.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Constraining DALECv2 using multiple data streams and ecological constraints: analysis and application

We use a variational method to assimilate multiple data streams into the terrestrial ecosystem carbon cycle model DALECv2 (Data Assimilation Linked Ecosystem Carbon). Ecological and dynamical constraints have recently been introduced to constrain unresolved components of this otherwise ill-posed problem. We recast these constraints as a multivariate Gaussian distribution to incorporate them into the variational framework and we demonstrate their advantage through a linear analysis. By using an adjoint method we study a linear approximation of the inverse problem: firstly we perform a sensitivity analysis of the different outputs under consideration, and secondly we use the concept of resolution matrices to diagnose the nature of the ill-posedness and evaluate regularisation strategies. We then study the non-linear problem with an application to real data. Finally, we propose a modification to the model: introducing a spin-up period provides us with a built-in formulation of some ecological constraints which facilitates the variational approach.

58 GEOSCIENCES↗
DOE OSTI2021

Data Assimilation Methods for Dynamical Systems [Slides]

Models are not perfect. Observations are not perfect. Data assimilation combines these sources of imperfect information to provide better information. The outline for this presentation is as follows: Introduction to Data Assimilation Variational Methods 3 Kalman Filter Methods Lorenz 96 EnKF Example Data Assimilation Examples

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Variational study of fermionic and bosonic systems with non-Gaussian states: Theory and applications

We present a new variational method for investigating the ground state and out of equilibrium dynamics of quantum many-body bosonic and fermionic systems. Our approach is based on constructing variational wavefunctions which extend Gaussian states by including generalized canonical transformations between the fields. The key advantage of such states compared to simple Gaussian states is presence of non-factorizable correlations and the possibility of describing states with strong entanglement between particles. In contrast to the commonly used canonical transformations, such as the polaron or Lang–Firsov transformations, we allow parameters of the transformations to be time dependent, which extends their regions of applicability. We derive equations of motion for the parameters characterizing the states both in real and imaginary time using the differential structure of the variational manifold. The ground state can be found by following the imaginary time evolution until it converges to a steady state. Collective excitations in the system can be obtained by linearizing the real-time equations of motion in the vicinity of the imaginary time steady-state solution. Our formalism allows us not only to determine the energy spectrum of quasiparticles and their lifetime, but to obtain the complete spectral functions and to explore far out of equilibrium dynamics such as coherent evolution following a quantum quench. We illustrate and benchmark this framework with several examples: a single polaron in the Holstein and Su–Schrieffer–Heeger models, non-equilibrium dynamics in the spin-boson and Kondo models, the superconducting to charge density wave phase transitions in the Holstein model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

SU-F-J-102: Lower Esophagus Margin Implications Based On Rapid Computational Algorithm for SBRT

Purpose: To quantify inter-fraction esophagus-variation. Methods: Computed tomography and daily on-treatment 0.3-T MRI data sets for 7 patients were analyzed using a novel Matlab-based (Mathworks, Natick, MA) rapid computational method. Rigid registration was performed from the cricoid to the gastro-esophageal junction. CT and MR-based contours were compared at slice intervals of 3mm. Variation was quantified by “expansion,” defined as additional length in any radial direction from CT contour to MR contour. Expansion computations were performed with 360° of freedom in each axial slice. We partitioned expansions into left anterior, right anterior, right posterior, and left posterior quadrants (LA, RA, RP, and LP, respectively). Sample means were compared by analysis of variance (ANOVA) and Fisher’s Protected Least Significant Difference test. Results: Fifteen fractions and 1121 axial slices from 7 patients undergoing SBRT for primary lung cancer (3) and metastatic lung disease (4) were analyzed, generating 41,970 measurements. Mean LA, RA, RP, and LP expansions were 4.30±0.05 mm, 3.71±0.05mm, 3.17±0.07, and 3.98±0.06mm, respectively. 50.13% of all axial slices showed variation > 5 mm in one or more directions. Variation was greatest in lower esophagus with mean LA, RA, RP, and LP expansion (5.98±0.09 mm, 4.59±0.09 mm, 4.04±0.16 mm, and 5.41±0.16 mm, respectively). The difference was significant compared to mid and upper esophagus (p<.0001). The 95th percentiles of expansion for LA, RA, RP, LP were 13.36 mm, 9.97 mm, 11.29 mm, and 12.19 mm, respectively. Conclusion: Analysis of on-treatment MR imaging of the lower esophagus during thoracic SBRT suggests margin expansions of 13.36 mm LA, 9.97 mm RA, 11.29 mm RP, 12.19 mm LP would account for 95% of measurements. Our novel algorithm for rapid assessment of margin expansion for critical structures with 360° of freedom in each axial slice enables continuously adaptive patient-specific margins which may reduce overlap with high-dose regions.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Variational treatment of electron–polyatomic-molecule scattering calculations using adaptive overset grids

In this paper, the complex Kohn variational method for electron–polyatomic-molecule scattering is formulated using an overset-grid representation of the scattering wave function. The overset grid consists of a central grid and multiple dense atom-centered subgrids that allow the simultaneous spherical expansions of the wave function about multiple centers. Scattering boundary conditions are enforced by using a basis formed by the repeated application of the free-particle Green's function and potential G ^ 0 + V ^ on the overset grid in a Born-Arnoldi solution of the working equations. The theory is shown to be equivalent to a specific Padé approximant to the T matrix and has rapid convergence properties, in both the number of numerical basis functions employed and the number of partial waves employed in the spherical expansions. The method is demonstrated in calculations on methane and CF 4 in the static-exchange approximation and compared in detail with calculations performed with the numerical Schwinger variational approach based on single-center expansions. Finally, an efficient procedure for operating with the free-particle Green's function and exchange operators (to which no approximation is made) is also described.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Role of momentum in the generator-coordinate method applied to barrier penetration

Nuclear fission at barrier-top energies is conventionally modeled by a one-dimensional Schrödinger equation applied to internal fission channels, but that treatment is hard to justify in the configuration-interaction approach to nuclear Hamiltonians. Here we show that inclusion of states of finite momentum by the generator coordinate method (GCM) considerably extends the range of energies at which GCM-based Hamiltonians could reproduce the Schrödinger treatment. Furthermore, the transmission probabilities for crossing the barrier are calculated by a discrete version of Kohn's variational method, which may also be useful for other systems of interacting fermions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗