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Results for “Stochastic Algorithms”

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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Validation of the stochastic inversion algorithm for acoustic travel-time tomography: a large eddy simulation study

Acoustic tomography (AT) is explored as a remote sensing technique to obtain instantaneous snapshots of temperature and velocity fluctuations for wind energy applications. This study integrates Large Eddy Simulation (LES) with the Stochastic Inversion (SI) method to validate the algorithm’s capacity for accurate reconstruction of atmospheric fluctuations. The initial findings demonstrate the efficacy of the method in accurately capturing the predominant flow structures. Normalized L2 error evaluations further inform the algorithm’s precision, with errors accentuated in less sampled peripheral regions. The results underscore the method’s promise as a non-intrusive observational tool, with ongoing development poised to improve its precision and reliability.

17 WIND ENERGY↗
DOE OSTI2022

An Intelligent Distributed Ledger Construction Algorithm for IoT

Blockchain is the next generation of secure data management that creates near-immutable decentralized storage. Secure cryptography created a niche for blockchain to provide alternatives to well-known security compromises. However, design bottlenecks with traditional blockchain data structures scale poorly with increased network usage and are extremely computation-intensive. This made the technology difficult to combine with limited devices, like those in Internet of Things networks. In protocols like IOTA, replacement of blockchain's linked-list queue processing with a lightweight dynamic ledger showed remarkable throughput performance increase. However, current stochastic algorithms for ledger construction suffer distinct trade-offs between efficiency and security. This work proposed a machine-learning approach with a multi-arm bandit that resolved these issues and was designed for auditing on limited devices. This algorithm was tested in a reinforcement-learning environment simulating the IOTA ledger's construction with a decision tree. This study showed through regret analysis and experimentation that this approach was secure against impulse manipulation attacks while remaining energy-efficient. Although the IOTA protocol was a pioneer for lightweight distributed ledgers, it is expected that future blockchain protocols will adopt techniques similar to those presented in this work.

multi-arm bandit↗
DOE OSTI2026

Mixed stochastic-deterministic density functional theoretic decomposition of Kubo–Greenwood conductivities in the projector augmented wave formalism

Pairing the accuracy of the Kohn–Sham density-functional framework with the efficiency of a stochastic algorithmic approach, mixed stochastic-deterministic density functional theory (mDFT) achieves a favorable computational scaling with system sizes and electronic temperatures. We employ the recently developed mDFT formalism to investigate the dynamic charge-transport properties of systems in the warm dense matter regime. The optical conductivity spectra are computed for single- and multi- component mixtures of carbon, hydrogen, and beryllium using two complementary approaches: Kubo–Greenwood in the mDFT picture and real-time time-dependent mDFT. We further devise a decomposition of the Onsager coefficients leading up to the Kubo–Greenwood spectra to exhibit contributions from the deterministic, stochastic, and mixed electronic state transitions at different incident photon energies.

36 MATERIALS SCIENCE↗
NASA NTRS1968

Algorithms for pattern classification.

Deterministic pattern classification algorithms, discussing abstraction problem, stochastic algorithms, minimum error scheme and modified least squares scheme

Kashyap, R. L.↗
DOE OSTI2024

Determining the N -Representability of a Reduced Density Matrix via Unitary Evolution and Stochastic Sampling

The N-representability problem consists in determining whether, for a given p-body matrix, there exists at least one N-body density matrix from which the p-body matrix can be obtained by contraction, that is, if the given matrix is a p-body reduced density matrix (p-RDM). The knowledge of all necessary and sufficient conditions for a p-body matrix to be N-representable allows the constrained minimization of a many-body Hamiltonian expectation value with respect to the p-body density matrix and, thus, the determination of its exact ground state. However, the number of constraints that complete the N-representability conditions grows exponentially with system size, and hence, the procedure quickly becomes intractable for practical applications. This work introduces a hybrid quantum-stochastic algorithm to effectively replace the N-representability conditions. The algorithm consists of applying to an initial N-body density matrix a sequence of unitary evolution operators constructed from a stochastic process that successively approaches the reduced state of the density matrix on a p-body subsystem, represented by a p-RDM, to a target p-body matrix, potentially a p-RDM. The generators of the evolution operators follow the well-known adaptive derivative-assembled pseudo-Trotter method (ADAPT), while the stochastic component is implemented by using a simulated annealing process. The resulting algorithm is independent of any underlying Hamiltonian, and it can be used to decide whether a given p-body matrix is N-representable, establishing a criterion to determine its quality and correcting it. We apply the proposed hybrid ADAPT algorithm to alleged reduced density matrices from a quantum chemistry electronic Hamiltonian, from the reduced Bardeen–Cooper–Schrieffer model with constant pairing, and from the Heisenberg XXZ spin model. In all cases, the proposed method behaves as expected for 1-RDMs and 2-RDMs, evolving the initial matrices toward different targets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2021

Multi-Pass Sequential Mini-Batch Stochastic Gradient Descent Algorithms for Noise Covariance Estimation in Adaptive Kalman Filtering

Estimation of unknown noise covariances in a Kalman filter is a problem of significant practical interest in a wide array of applications. Although this problem has a long history, reliable algorithms for their estimation were scant, and necessary and sufficient conditions for identifiability of the covariances were in dispute until recently. Necessary and sufficient conditions for covariance estimation and a batch estimation algorithm were presented in our previous study. This paper presents stochastic gradient descent algorithms for noise covariance estimation in adaptive Kalman filters that are an order of magnitude faster than the batch method for similar or better root mean square error. More significantly, these algorithms are applicable to non-stationary systems where the noise covariances can occasionally jump up or down by an unknown magnitude. The computational efficiency of the new algorithms stems from adaptive thresholds for convergence, recursive fading memory estimation of the sample cross-correlations of the innovations, and accelerated stochastic gradient descent algorithms. The comparative evaluation of the proposed methods on a number of test cases demonstrates their computational efficiency and accuracy.

Adaptive Kalman filtering↗
DOE OSTI2020

TurboRVB: A many-body toolkit for ab initio electronic simulations by quantum Monte Carlo

TurboRVB is a computational package for ab initio Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well established QMC algorithms: Variational Monte Carlo (VMC) and diffusion Monte Carlo in its robust and efficient lattice regularized variant. A key feature of the code is the possibility of using strongly correlated many-body wave functions (WFs), capable of describing several materials with very high accuracy, even when standard mean-field approaches [e.g., density functional theory (DFT)] fail. The electronic WF is obtained by applying a Jastrow factor, which takes into account dynamical correlations, to the most general mean-field ground state, written either as an antisymmetrized geminal power with spin-singlet pairing or as a Pfaffian, including both singlet and triplet correlations. This WF can be viewed as an efficient implementation of the so-called resonating valence bond (RVB) Ansatz, first proposed by Pauling and Anderson in quantum chemistry [L. Pauling, The Nature of the Chemical Bond (Cornell University Press, 1960)] and condensed matter physics [P.W. Anderson, Mat. Res. Bull 8, 153 (1973)], respectively. The RVB Ansatz implemented in TurboRVB has a large variational freedom, including the Jastrow correlated Slater determinant as its simplest, but nontrivial case. Moreover, it has the remarkable advantage of remaining with an affordable computational cost, proportional to the one spent for the evaluation of a single Slater determinant. Therefore, its application to large systems is computationally feasible. The WF is expanded in a localized basis set. Several basis set functions are implemented, such as Gaussian, Slater, and mixed types, with no restriction on the choice of their contraction. The code implements the adjoint algorithmic differentiation that enables a very efficient evaluation of energy derivatives, comprising the ionic forces. Thus, one can perform structural optimizations and molecular dynamics in the canonical NVT ensemble at the VMC level. For the electronic part, a full WF optimization (Jastrow and antisymmetric parts together) is made possible, thanks to state-of-the-art stochastic algorithms for energy minimization. In the optimization procedure, the first guess can be obtained at the mean-field level by a built-in DFT driver. The code was efficiently parallelized by using a hybrid MPI-OpenMP protocol, which is also an ideal environment for exploiting the computational power of modern Graphics Processing Unit accelerators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

On the problem of embedding picture elements in regions

A few new algorithms for region growing in pictures were developed. These algorithms are a step toward finding a satisfactory solution to the image segmentation problem, and in-depth understanding of the problems of nonsemantic image segmentation. The algorithms utilize a sequential decision approach for region boundaries detection. The sequential decisions are supported by a stochastic algorithm that maintains local statistics of the region near the boundaries as the region grows. A few illustrations of the algorithm's performance are included.

Yakimovsky, Y.↗
DOE OSTI2023

Projective Hedging Algorithms for Multistage Stochastic Programming, Supporting Distributed and Asynchronous Implementation

Here we propose a decomposition algorithm for multistage stochastic programming that resembles the progressive hedging method of Rockafellar and Wets but is provably capable of several forms of asynchronous operation. We derive the method from a class of projective operator splitting methods fairly recently proposed by Combettes and Eckstein, significantly expanding the known applications of those methods. Our derivation assures convergence for convex problems whose feasible set is compact, subject to some standard regularity conditions and a mild “fairness” condition on subproblem selection. The method’s convergence guarantees are deterministic and do not require randomization, in contrast to other proposed asynchronous variations of progressive hedging. Computational experiments described in an online appendix show the method to outperform progressive hedging on large-scale problems in a highly parallel computing environment.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Comparison of Attila Transport Code with MCNP in the Analysis of Small Modular Reactor Shielding

Of great importance in the design of a nuclear power plant is the evaluation of shielding from the ionizing radiation produced in the core of the nuclear reactor. This requires simulation software to predict the dose rates in the areas of interest. These problems are referred to as deep penetration problems, as they involve the reduction of a radiation field by two or three orders of magnitude or more. This makes accurate analyses difficult for Monte Carlo based solutions that rely on enough particles being sampled in an area of interest. Comparing the simulation of the same modeled system with more than one computer application, especially one that uses a different algorithmic approach, is a way to gain confidence in the results. In this research, two models were created, one in Monte Carlo N Particle (MCNP) which uses a stochastic algorithmic approach, and the other in Attila, which uses a deterministic algorithmic approach to test the validity of the model and to estimate the dose rates in the area of interest. Successful comparison of the two models is a way we can validate the model used for that estimation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2026

Identification of Solid-Electrolyte Interphase Species by Joint Characterization of Li-Ion Battery Chemistry by Mass Spectrometry and Electrochemical Reaction Networks

The formation and stability of the solid-electrolyte interphase (SEI) play central roles in determining the long-term performance and safety of modern electrochemical energy storage systems. Despite decades of research, the SEI’s heterogeneous, dynamic, and multiphase nature has defied comprehensive molecular-level characterization, creating a critical knowledge gap that limits rational battery design. In this work, we introduce a computational−experimental framework that integrates high-throughput quantum chemistry calculations, data-driven electrochemical reaction networks (eCRNs), stochastic algorithms, and laser desorption/ionization Fourier transform ion cyclotron resonance mass spectrometry (LDI-FTICR-MS) to unravel SEI formation in carbonatebased electrolytes without imposing predefined mechanisms. We constructed the most comprehensive eCRN to date, spanning over 10,000 species and 209 million reactions. Through stochastic network analysis, we successfully recovered 27 species that were previously reported in the literature and predicted 28 novel SEI species nearly doubling our scientific knowledge in this area. Each new species was rigorously confirmed through advanced mass spectral analysis of its distinct molecular and isotopic signatures. We kinetically refined the formation pathways for a select set of both previously reported and novel SEI products, revealing kinetically feasible elementary reaction mechanisms with activation barriers below 1 eV. This computational−experimental approach deepens our molecular-level understanding of SEI chemistry by resolving which species form and through which decomposition mechanisms they emerge. Such knowledge provides the foundation necessary to connect electrolyte composition to the resulting SEI components, a critical step toward a more informed electrolyte development in next-generation lithium-based batteries.

25 ENERGY STORAGE↗