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At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Identifying finite-time coherent sets from limited quantities of Lagrangian data

A data-driven procedure for identifying the dominant transport barriers in a time-varying flow from limited quantities of Lagrangian data is presented. Our approach partitions state space into coherent pairs, which are sets of initial conditions chosen to minimize the number of trajectories that “leak” from one set to the other under the influence of a stochastic flow field during a pre-specified interval in time. In practice, this partition is computed by solving an optimization problem to obtain a pair of functions whose signs determine set membership. From prior experience with synthetic, “data rich” test problems, and conceptually related methods based on approximations of the Perron-Frobenius operator, we observe that the functions of interest typically appear to be smooth. We exploit this property by using the basis sets associated with spectral or “mesh-free” methods, and as a result, our approach has the potential to more accurately approximate these functions given a fixed amount of data. In practice, this could enable better approximations of the coherent pairs in problems with relatively limited quantities of Lagrangian data, which is usually the case with experimental geophysical data. We apply this method to three examples of increasing complexity: The first is the double gyre, the second is the Bickley Jet, and the third is data from numerically simulated drifters in the Sulu Sea.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1976

A kinetic-theory approach to turbulent chemically reacting flows

The paper examines the mathematical and physical foundations for the kinetic theory of reactive turbulent flows, discussing the differences and relation between the kinetic and averaged equations, and comparing some solutions of the kinetic equations obtained by the Green's function method with those obtained by the approximate bimodal method. The kinetic method described consists essentially in constructing the probability density functions of the chemical species on the basis of solutions of the Langevin stochastic equation for the influence of eddies on the behavior of fluid elements. When the kinetic equations are solved for the structure of the diffusion flame established in a shear layer by the bimodal method, discontinuities in gradients of the mean concentrations at the two flame edges appear. This is a consequence of the bimodal approximation of all distribution functions by two dissimilar half-Maxwellian functions, which is a very crude approximation. These discontinuities do not appear when the solutions are constructed by the Green's function method described here.

Chung, P. M.↗
DOE OSTI2019

Solving Stochastic Dynamic Programming Problems: A Mixed Complementarity Approach

We detail a mixed complementarity problem (MCP) formulation of continuous state dynamic programming problems (DP-MCP). We write the solution to projection methods in value function iteration (VFI) as a joint set of optimality conditions that characterize maximization of the Bellman equation; and approximation of the value function. The MCP approach replaces the iterative component of projection based VFI with a one-shot solution to a square system of complementary conditions. We provide three numerical examples to illustrate our approach.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Unsupervised Learning for Equitable DER Control: Preprint

In the context of managing distributed energy resources (DERs) within distribution networks (DNs), this work focuses on the task of developing local controllers. We propose an unsupervised learning framework to train functions that can closely approximate optimal power flow (OPF) solutions. The primary aim is to establish specific conditions under which these learned functions can collectively guide the network towards desired configurations asymptotically, leveraging an incremental control approach. The flexibility of the proposed methodology allows to integrate fairness-driven components into the cost function associated with the OPF problem. This addition seeks to mitigate power curtailment disparities among DERs, thereby promoting equitable power injections across the network. To demonstrate the effectiveness of the proposed approach, power flow simulations are conducted using the IEEE 37-bus feeder. The findings not only showcase the guaranteed system stability but also underscore its improved overall performance.

asymptotic stability↗
DOE OSTI2015

Systematic theoretical investigation of the zero-field splitting in Gd(III) complexes: Wave function and density functional approaches

The zero-field splitting (ZFS) of the electronic ground state in paramagnetic ions is a sensitive probe of the variations in the electronic and molecular structure with an impact on fields ranging from fundamental physical chemistry to medical applications. A detailed analysis of the ZFS in a series of symmetric Gd(III) complexes is presented in order to establish the applicability and accuracy of computational methods using multiconfigurational complete-active-space self-consistent field wave functions and of density functional theory calculations. The various computational schemes are then applied to larger complexes Gd(III)DOTA(H{sub 2}O){sup −}, Gd(III)DTPA(H{sub 2}O){sup 2−}, and Gd(III)(H{sub 2}O){sub 8}{sup 3+} in order to analyze how the theoretical results compare to experimentally derived parameters. In contrast to approximations based on density functional theory, the multiconfigurational methods produce results for the ZFS of Gd(III) complexes on the correct order of magnitude.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

A Short Note on the Scaling Function Constant Problem in the Two-Dimensional Ising Model

We provide a simple derivation of the constant factor in the short-distance asymptotics of the tau-function associated with the 2-point function of the two-dimensional Ising model. This factor was first computed by Tracy (Commun Math Phys 142:297–311, 1991) via an exponential series expansion of the correlation function. Further simplifications in the analysis are due to Tracy and Widom (Commun Math Phys 190:697–721, 1998) using Fredholm determinant representations of the correlation function and Wiener–Hopf approximation results for the underlying resolvent operator. Our method relies on an action integral representation of the tau-function and asymptotic results for the underlying Painlevé-III transcendent from McCoy et al. (J Math Phys 18:1058–1092, 1977).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Improved energies and local energies with weighted variational Monte Carlo

Neural network parametrizations have increasingly been used to represent the ground and excited states in variational Monte Carlo (VMC) with promising results. However, traditional VMC methods only optimize the wave function in regions of peak probability. The wave function is uncontrolled in the tails of the probability distribution, which can limit the accuracy of the trained wave function. To improve the approximation accuracy in the probability tails, this paper interprets VMC as a gradient flow in the space of wave functions, followed by a projection step. From this perspective, arbitrary probability distributions can be used in the projection step, allowing the user to prioritize accuracy in different regions of state space. Motivated by this theoretical perspective, the paper tests a weighted VMC method on the antiferromagnetic Heisenberg model for a periodic spin chain. Compared to traditional VMC, weighted VMC reduces the error in the ground state energy by a factor of 2, and it reduces the errors in the local energies away from the mode by large factors of 10 2 –10 4 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Semi-classical approximation description of static properties of nuclei

In this report, we present recent development in semi-classical description of static properties of nuclei. By employing the Wigner transform, we derive simple semiclassical approximations for evaluating properties of nuclear system. We present results of calculations of static properties, using the energy density functional associated with Skyrme effective nucleon–nucleon interaction. In particular, we consider properties of the Wigner distribution function, line of beta stability, Coulomb and symmetry energies, deformation energies, equation of state, nuclear radii, and single-particle level density.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1979

Variational formulation of Budyko-Sellers climate models

A class of simple climate models including those of the Budyko-Sellers type are formulated from a variational principle. A functional is constructed for the zonally averaged mean annual temperature field such that extrema of the functional occur when the climate satisfies the usual energy-balance equation. Local minima of the functional correspond to stable solutions while saddle points correspond to unstable solutions. The technique can be used to construct approximate solutions from trial functions and to carry out finite-amplitude stability analyses. A spectral example is given in explicit detail.

North, G. R.↗
DOE OSTI2016

Structural and opto-electronic properties of 2D AlSb monolayer

We have investigated dielectric function related optical properties such as refractive index, absorption coefficient of two-dimensional hexagonal system of aluminum antimony (AlSb). We have also find structural and electronic properties of AlSb which show direct/indirect band gap with planar structure, employing the density functional theory using the generalized gradient approximation (GGA) given by Perdew-Burke-Ernzerhof (PBE) functional for exchange-correlation potential. The refractive index n(ω) increases with frequency in the near infrared region but in visible region n(ω) increasing after decrease.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1992

High temperature ablative foam

An ablative foam composition is formed of approximately 150 to 250 parts by weight polymeric isocyanate having an isocyanate functionality of 2.6 to 3.2; approximately 15 to 30 parts by weight reactive flame retardant having a hydroxyl number range from 200-260; approximately 10 to 40 parts by weight non-reactive flame retardant; approximately 10 to 40 parts by weight nonhydrolyzable silicone copolymer having a hydroxyl number range from 75-205; and approximately 3 to 16 parts by weight amine initiated polyether resin having an isocyanate functionality greater than or equal to 3.0 and a hydroxyl number range from 400-800.

Liu, Matthew T.↗
DOE OSTI2021

Constructing tensor network influence functionals for general quantum dynamics

Here, we describe an iterative formalism to compute influence functionals that describe the general quantum dynamics of a subsystem beyond the assumption of linear coupling to a quadratic bath. We use a space-time tensor network representation of the influence functional and investigate its approximability in terms of its bond dimension and time-like entanglement in the tensor network description. We study two numerical models, the spin-boson model and a model of interacting hard-core bosons in a 1D harmonic trap. We find that the influence functional and the intermediates involved in its construction can be efficiently approximated by low bond dimension tensor networks in certain dynamical regimes, which allows the quantum dynamics to be accurately computed for longer times than with direct time evolution methods. However, as one iteratively integrates out the bath, the correlations in the influence functional can first increase before decreasing, indicating that the final compressibility of the influence functional is achieved via non-trivial cancellation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Investigation of structural, electronic, elastic and optical properties of Cd{sub 1-x-y}Zn{sub x}Hg{sub y}Te alloys

Structural, optical and electronic properties and elastic constants of Cd1{sub -x-y}Zn{sub x} Hg{sub y}Te alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers–Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard’s law. It is seen that results obtained from theory and experiments are all in agreement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2004

Simplified computational approach for dual-probe heat-pulse method

Two equations are currently available for estimating soil volumetric heat capacity (pc) with the dual-probe heat-pulse (DPHP) method. One is simple but gives only approximate results because it assumes that the DPHP sensor releases an impulse of heat instantaneously. The other explicitly accounts for the finite duration of heating and gives exact results. Unfortunately, the equation that gives exact results involves the exponential integral function, which is not available in most computer spreadsheet software packages or data logger function libraries. In this note we introduce an approximation of the exact equation that contains only simple algebraic functions. The approximation consists of the first five terms of a Taylor series, which are written as a telescoped polynomial for computational purposes. For most applications of the DPHP method, the polynomial approximation gives estimates of pc that are at least an order of magnitude more accurate than estimates obtained from the simple equation based on instantaneous heating.

NASA Center JSC↗
DOE OSTI2022

Quasi-deuteron model at low renormalization group resolution

The quasi-deuteron model introduced by Levinger is used to explain cross sections for knocking out high-momentum protons in photoabsorption on nuclei. This is within a framework we characterize as exhibiting high renormalization group (RG) resolution. Assuming a one-body reaction operator, the nuclear wave function must include two-body short-range correlations (SRCs) with deuteronlike quantum numbers. In Phys. Rev. C 104, 034311 (2021), we showed that SRC physics can be naturally accounted for at low RG resolution. We describe the quasi-deuteron model at low RG resolution and determine the Levinger constant, which is proportional to the ratio of nuclear photoabsorption to that for photodisintegration of a deuteron. We extract the Levinger constant based on the ratio of momentum distributions at high relative momentum. We compute momentum distributions evolved under similarity RG (SRG) transformations where the SRC physics is shifted into the operator as a universal two-body term. The short-range nature of this operator motivates using local-density approximations with uncorrelated wave functions in evaluating nuclear matrix elements, which greatly simplifies the analysis. The operator must be consistently matched to the RG scale and scheme of the interaction for a reliable extraction. We apply SRG transformations to different nucleon-nucleon (NN) interactions and use the deuteron wave functions and Weinberg eigenvalues to determine approximate matching scales. We predict the Levinger constant for several NN interactions and a wide range of nuclei comparing to experimental extractions. The predictions at low RG resolution are in good agreement with experiment when starting with a hard NN interaction and the initial operator. Similar agreement is found using soft NN interactions when the additional two-body operator induced by evolution from hard to soft is included.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Universality for 1d Random Band Matrices: Sigma-Model Approximation

The paper continues the development of the rigorous supersymmetric transfer matrix approach to the random band matrices started in (J Stat Phys 164:1233–1260, 2016; Commun Math Phys 351:1009–1044, 2017). We consider random Hermitian block band matrices consisting of W×W random Gaussian blocks (parametrized by j,k∈Λ=[1,n]{sup d}∩ℤ{sup d}) with a fixed entry’s variance J{sub jk}=δ{sub j,k}W{sup −1}+βΔ{sub j,k}W{sup −2}, β>0 in each block. Taking the limit W→∞ with fixed n and β, we derive the sigma-model approximation of the second correlation function similar to Efetov’s one. Then, considering the limit β,n→∞, we prove that in the dimension d=1 the behaviour of the sigma-model approximation in the bulk of the spectrum, as β≫n, is determined by the classical Wigner–Dyson statistics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Convex Q-Learning in Continuous Time with Application to Dispatch of Distributed Energy Resources

Convex Q-learning is a recent approach to reinforcement learning, motivated by the possibility of a firmer theory for convergence, and the possibility of making use of greater a priori knowledge regarding policy or value function structure. This paper explores algorithm design in the continuous time domain, with a finite-horizon optimal control objective. The main contributions are (i) The new Q-ODE: a model-free characterization of the Hamilton-Jacobi-Bellman equation. (ii) A formulation of Convex Q-learning that avoids approximations appearing in prior work. The Bellman error used in the algorithm is defined by filtered measurements, which is necessary in the presence of measurement noise. (iii) Convex Q-learning with linear function approximation is a convex program. It is shown that the constraint region is bounded, subject to an exploration condition on the training input. (iv) The theory is illustrated in application to resource allocation for distributed energy resources, for which the theory is ideally suited.

Lu, Fan↗