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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Computational Math Problems for a Clean Energy Future

Cutting edge computational mathematics are ubiquitous in renewable energy research. Problems in resilient and reliable electric grid operations, infrastructure planning, wind farm yaw control, and more demand sophisticated and scalable computational tools that enable the transition of renewable energy technologies from proof of concept to deployment into our energy system. The mission of the Computational Science Center at NREL is to lead the lab's efforts to solve energy challenges using high-performance computing (HPC), computational science, applied mathematics, scientific data management, visualization, and informatics. In this poster, we provide a short overview of three areas of computational mathematics research at NREL: wind power scenario generation for stochastic grid operations and infrastructure planning, improved rational function approximations for electromagnetic transients codes, and wind farm yaw control using a combination of the Alternating Direction Method of Multipliers (ADMM) and reinforcement learning (RL). Increasing penetrations of renewable energy into power grids motivate the investigation of new approaches to characterizing uncertainty for five-minute economic dispatch problems. Similarly, as the penetration of distributed energy resources on power grids increases, it becomes important to revisit our methods of modelling transient phenomena, i.e. electromagnetic transients programs. Finally, the combination of ADMM and RL for wind farm yaw control presented here can potentially increase the efficiency of the deployed distributed controllers by orders of magnitude.

ADMM↗
NASA NTRS1995

Kravchuk functions for the finite oscillator approximation

Kravchuk orthogonal functions - Kravchuk polynomials multiplied by the square root of the weight function - simplify the inversion algorithm for the analysis of discrete, finite signals in harmonic oscillator components. They can be regarded as the best approximation set. As the number of sampling points increases, the Kravchuk expansion becomes the standard oscillator expansion.

Atakishiyev, Natig M.↗
DOE OSTI2019

First-principles calculation of correlated electron materials based on Gutzwiller wave function beyond Gutzwiller approximation

We introduce a plan that is under the framework of Gutzwiller wave function but goes beyond the commonly adopted Gutzwiller approximation to improve the accuracy and flexibility in treating the correlation effects. Detailed formalism is described for a dimer which is straightforwardly generalized later to more complicated periodic bulk systems. The accuracy of the approach is shown by evaluating the potential energy curves of spin-singlet N 2 dimer, spin-triplet O 2 dimer, and one-dimensional hydrogen chain. The computational workload of the approach can be easily handled by efficient parallel computing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Robust validation of approximate 1-matrix functionals with few-electron harmonium atoms

A simple comparison between the exact and approximate correlation components U of the electron-electron repulsion energy of several states of few-electron harmonium atoms with varying confinement strengths provides a stringent validation tool for 1-matrix functionals. The robustness of this tool is clearly demonstrated in a survey of 14 known functionals, which reveals their substandard performance within different electron correlation regimes. Unlike spot-testing that employs dissociation curves of diatomic molecules or more extensive benchmarking against experimental atomization energies of molecules comprising some standard set, the present approach not only uncovers the flaws and patent failures of the functionals but, even more importantly, also allows for pinpointing their root causes. Since the approximate values of U are computed at exact 1-densities, the testing requires minimal programming and thus is particularly suitable for rapid screening of new functionals.

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

Anti-symmetric barron functions and their approximation with sums of determinants

A fundamental problem in quantum physics is to encode functions that are completely anti-symmetric under permutations of identical particles. The architecture of neural network models for the electron wave function typically comprises an equivariant component followed by a summation of determinants. The recently introduced Generic Antisymmetric (GA) block is designed to enhance the expressivity of such neural wave functions, and it was found that the 2-layer GA block achieved more accurate energies than the corresponding single-determinant FermiNet architecure, suggesting its promise as a way to improve the expressivity of neural wave functions. In this paper we show how the function expressed by the 2-layer GA block can be decomposed into a sum of determinants. We formalize this result by defining the antisymmetric Barron space as a generalized version of the 2-layer GA block and providing an appromation theorem for this function class. This result can be viewed as a negative result showing that the 2-layer GA block is not more expressive than using multiple determinants.

Abrahamsen, Nilin↗
DOE OSTI2020

A step in the direction of resolving the paradox of Perdew–Zunger self-interaction correction. II. Gauge consistency of the energy density at three levels of approximation

The Perdew-Zunger(PZ) self-interaction correction (SIC) was designed to correct the one-electron limit of any approximate density functional for the exchange-correlation (xc) energy, while yielding no correction to the exact functional. Unfortunately, it spoils the slowly-varying-in-space limits of the uncorrected approximate functionals, where those functionals are right by construction. The right limits can be restored by locally scaling down the energy density of the PZ SIC in many-electron regions, but then a spurious correction to the exact functional would be found unless the self-Hartree and exact self-xc terms of the PZ SIC energy density were expressed in the same gauge. Only the local density approximation satisfies the same-gauge condition for the energy density, which explains why the recent local-scaling SIC (LSIC) is found here to work excellently for atoms and molecules only with this basic approximation, and not with the more advanced generalized gradient approximations (GGAs) and meta-GGAs, which lose the Hartree gauge via simplifying integrations by parts. The transformation of energy density that achieves the Hartree gauge for the exact xc functional can also be applied to approximate functionals. Doing so leads to a simple scaled-down self-interaction (sdSIC) correction that is typically much more accurate than PZ SIC in tests for many molecular properties (including equilibrium bond lengths). The present work shows unambiguously that the largest errors of PZ SIC applied to standard functionals at three levels of approximation can be removed by restoring their correct slowlyvarying- density limits. Here, it also confirms the relevance of these limits to atoms and molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

We develop methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta-generalized gradient approximation was proposed by Tran and Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TBm-BJ) and a hybrid functional was proposed by Heyd, Scuseria, and Ernzerhof [J. Chem. Phys. 118, 8207 (2003)] (HSE). In time evolution calculations employing the TB-mBJ potential, we have found it necessary to adopt the predictor-corrector step for a stable time evolution. We have developed a method to evaluate electronic excitation energy without referring to the energy functional which is unknown for the TB-mBJ potential. For the HSE functional, we have developed a method for the operation of the Fock-like term in Fourier space to facilitate efficient use of massive parallel computers equipped with graphic processing units. We compare electronic excitations in silicon and germanium induced by femtosecond laser pulses using the TB-mBJ, HSE, and a simple local density approximation (LDA). At low laser intensities, electronic excitations are found to be sensitive to the band gap energy: they are close to each other using TB-mBJ and HSE and are much smaller in LDA. At high laser intensities close to the damage threshold, electronic excitation energies do not differ much among the three cases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1995

Combining Comparison Functions and Finite Element Approximations in CFD

In a variety of potential flow applications, the modal element method has been shown to significantly reduce the numerical grid, employ a more precise grid termination boundary condition, and give theoretical insight to the flow physics. The method employs eigenfunctions to replace the numerical grid over significant portions of the flow field. Generally, a numerical grid is employed around obstacles with complex geometry while eigenfunctions are applied to regions in the flow field where the boundary conditions can easily be satisfied. To handle a wider class of computational fluid dynamics (CFD) problems, the present paper extends the modal element to include function approximations which do not satisfy the governing differential equation. To accomplish this task, a double modal series approximation and weighted residual constraints are developed to force the comparison functions to satisfy the governing differential equation and to interface properly with the finite element solution. As an example, the method is applied to the problem of potential flow in a channel with two-dimensional cylindrical like obstacles. The calculated flow fields are in excellent agreement with exact analytical solutions.

Baumeister, Kenneth J.↗
NASA NTRS1972

Constrained Chebyshev approximations to some elementary functions suitable for evaluation with floating point arithmetic

Approximations which can be evaluated with precision using floating-point arithmetic are presented. The particular set of approximations thus far developed are for the function TAN and the functions of USASI FORTRAN excepting SQRT and EXPONENTIATION. These approximations are, furthermore, specialized to particular forms which are especially suited to a computer with a small memory, in that all of the approximations can share one general purpose subroutine for the evaluation of a polynomial in the square of the working argument.

Manos, P.↗
DOE OSTI2021

Nonlinear Matrix Approximation with Radial Basis Function Components

We introduce and investigate matrix approximation by decomposition into a sum of radial basis function (RBF) components. An RBF component is a generalization of the outer product between a pair of vectors, where an RBF function replaces the scalar multiplication between individual vector elements. Even though the RBF functions are positive definite, the summation across components is not restricted to convex combinations and allows us to compute the decomposition for any real matrix that is not necessarily symmetric or positive definite. We formulate the problem of seeking such a decomposition as an optimization problem with a nonlinear and non-convex loss function. Several modern versions of the gradient descent method, including their scalable stochastic counterparts, are used to solve this problem. We provide extensive empirical evidence of the effectiveness of the RBF decomposition and that of the gradient-based fitting algorithm. While being conceptually motivated by singular value decomposition (SVD), our proposed nonlinear counterpart outperforms SVD by drastically reducing the memory required to approximate a data matrix with the same L2 error for a wide range of matrix types. For example, it leads to 2 to 6 times memory save for Gaussian noise, graph adjacency matrices, and kernel matrices. Moreover, this proximity-based decomposition can offer additional interpretability in applications that involve, e.g., capturing the inner low-dimensional structure of the data, retaining graph connectivity structure, and preserving the acutance of images.

Rebrova, Elizaveta↗
NASA NTRS1993

Approximate Green's function methods for HZE transport in multilayered materials

A nonperturbative analytic solution of the high charge and energy (HZE) Green's function is used to implement a computer code for laboratory ion beam transport in multilayered materials. The code is established to operate on the Langley nuclear fragmentation model used in engineering applications. Computational procedures are established to generate linear energy transfer (LET) distributions for a specified ion beam and target for comparison with experimental measurements. The code was found to be highly efficient and compared well with the perturbation approximation.

Wilson, John W.↗
DOE OSTI2017

A Fast Algorithm for the Convolution of Functions with Compact Support Using Fourier Extensions

In this paper, we present a new algorithm for computing the convolution of two compactly supported functions. The algorithm approximates the functions to be convolved using Fourier extensions and then uses the fast Fourier transform to efficiently compute Fourier extension approximations to the pieces of the result. Finally, the complexity of the algorithm is O(N(log N) 2 ), where N is the number of degrees of freedom used in each of the Fourier extensions.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1985

A physically realistic approximate form for the redistribution function R(II-A)

An approximation is proposed to the redistribution function R(II-A) (coherent, isotropic scattering in the rest frame of the atom) which is fast to compute and attains much higher accuracy than previous approximations for the astrophysically important case of small Voigt parameters. Further, the new approximation permits the diffusion in frequency of wing photons ('Doppler drifting') which is lost in one of the widely-used versions of the R(II-A) approximation schemes: Kneer's normalization of the Jefferies-White formulation.

Ayres, T. R.↗