Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “perturbation 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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Real-time equation-of-motion CC cumulant and CC Green’s function simulations of photoemission spectra of water and water dimer

Newly developed coupled-cluster (CC) methods enable simulations of ionization potentials and spectral functions of molecular systems in a wide range of energy scales ranging from core-binding to valence. This paper discusses the results obtained with the real-time equation-of-motion CC cumulant (RT-EOM-CC) approach and CC Green’s function (CCGF) approaches in applications to the water and water dimer molecules. Here, we compare the ionization potentials obtained with these methods for the valence region with the results obtained with the coupled-cluster with singles, doubles, and perturbative triples formulation as a difference of energies for N and N – 1 electron systems. All methods show good agreement with each other. They also agree well with the experiment with errors usually below 0.1 eV for the ionization potentials. We also analyze unique features of the spectral functions, associated with the position of satellite peaks, obtained with the RT-EOM-CC and CCGF methods employing single and double excitations, as a function of the monomer OH bond length and the proton transfer coordinate in the dimer. Finally, we analyze the impact of the basis set effects on the quality of calculated ionization potentials and find that the basis set effects are less pronounced for the augmented-type sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Predicting transcription factor activity using prior biological information

Dysregulation of normal transcription factor activity is a common driver of disease. Therefore, the detection of aberrant transcription factor activity is important to understand disease pathogenesis. We have developed Priori, a method to predict transcription factor activity from RNA sequencing data. Priori has two key advantages over existing methods. First, Priori utilizes literature-supported regulatory information to identify transcription factor-target gene relationships. It then applies linear models to determine the impact of transcription factor regulation on the expression of its target genes. Second, results from a third-party benchmarking pipeline reveals that Priori detects aberrant activity from 124 single-gene perturbation experiments with higher sensitivity and specificity than 11 other methods. We applied Priori and other top-performing methods to predict transcription factor activity from two large primary patient datasets. Our work demonstrates that Priori uniquely discovered significant determinants of survival in breast cancer and identified mediators of drug response in leukemia.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Diagonalizing the Born–Oppenheimer Hamiltonian via Moyal perturbation theory, nonadiabatic corrections, and translational degrees of freedom

This article describes a method for calculating higher order or nonadiabatic corrections in Born–Oppenheimer theory and its interaction with the translational degrees of freedom. The method uses the Wigner–Weyl correspondence to map nuclear operators into functions on the classical phase space and the Moyal star product to represent operator multiplication on those functions. These are explained in the body of the paper. The result is a power series in κ 2 , where κ = (m/M)1/4 is the usual Born–Oppenheimer parameter. The lowest order term is the usual Born–Oppenheimer approximation, while higher order terms are nonadiabatic corrections. These are needed in calculations of electronic currents, momenta, and densities. The separation of nuclear and electronic degrees of freedom takes place in the context of the exact symmetries (for an isolated molecule) of translations and rotations, and these, especially translations, are explicitly incorporated into our discussion. This article presents an independent derivation of the Moyal expansion in molecular Born–Oppenheimer theory. Here, we show how electronic currents and momenta can be calculated within the framework of Moyal perturbation theory; we derive the transformation laws of the electronic Hamiltonian, the electronic eigenstates, and the derivative couplings under translations; we discuss in detail the rectilinear motion of the molecular center of mass in the Born–Oppenheimer representation; and we show how the elimination of the translational components of the derivative couplings leads to a unitary transformation that has the effect of exactly separating the translational degrees of freedom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Proposal and application of ROM-Lasso method for sensitivity coefficient evaluation

We propose a novel method for evaluating sensitivity coefficients of neutronics parameters to cross sections, so-called the reduced-order modeling technique ROM-Lasso. In this method, cross sections of interest are randomly sampled, and corresponding perturbed core analyses are performed. Then, the sensitivity coefficient vector of the higher-level model is expanded via the active subspace bases obtained with the lower-level model whose dimensional complexity is smaller than that of the higher-level model, and the expansion coefficients are estimated by the Lasso regression. A unique feature of the ROM-Lasso method allows the use of different bases optimized for each neutronics parameter. We conducted a verification calculation for an accelerator-driven system and demonstrated that the ROM-Lasso method can reproduce the sensitivity coefficients with a much smaller number of forward calculations than the direct method. The proposed method can be used to practically evaluate sensitivity coefficients. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Cosmological angular trispectra and non-Gaussian covariance

Angular cosmological correlators are infamously difficult to compute due to the highly oscillatory nature of the projection integrals. Motivated by recent development on analytic approaches to cosmological perturbation theory, in this paper we present an efficient method for computing cosmological four-point correlations in angular space, generalizing previous works on lower-point functions. This builds on the FFTLog algorithm that approximates the matter power spectrum as a sum over power-law functions, which makes certain momentum integrals analytically solvable. The computational complexity is drastically reduced for correlators in a "separable" form—we define a suitable notion of separability for cosmological trispectra, and derive formulas for angular correlators of different separability classes. As an application of our formalism, we compute the angular galaxy trispectrum at tree level, with and without primordial non-Gaussianity. This includes effects of redshift space distortion and bias parameters up to cubic order. We also compute the non-Gaussian covariance of the angular matter power spectrum due to the connected four-point function, beyond the Limber approximation. Finally, we demonstrate that, in contrast to the standard lore, the Limber approximation can fail for the non-Gaussian covariance computation even for large multipoles.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Localizing resonant magnetic perturbations for edge localized mode control in KSTAR

An external 3D magnetic perturbation typically drives a resonant response at the rational surfaces from the core to the edge of tokamak plasmas, due to strong mode coupling and amplification. In this paper, we present a method to isolate the edge from core resonant fields using the ideal perturbed equilibrium code and to design an edge-localized resonant magnetic perturbation (RMP) for effective edge localized mode (ELM) control. A robust feature of the edge-localized RMP is the curtailed response to the field at the low-field-side (LFS) midplane, as opposed to typical RMPs which strongly resonate with the LFS fields. This emphasizes the importance of off-midplane coils to improve ELM control without provoking a large core response that could lead to devastating instabilities. The conceptual design of new ELM control coils based on the edge-localized RMP in KSTAR shows how this new insight can be utilized to enhance the efficiency of our ELM suppression capabilities. Simple window-pane coils matching the edge-localized resonant mode structure substantially expand in the ELM suppression window beyond the existing coil. Further optimization using the flexible optimized coils using space-curves code leads to additional enhancement in the edge-localized control.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Instability and turbulent relaxation in a stochastic magnetic field

An analysis of instability dynamics in a stochastic magnetic field is presented for the tractable case of the resistive interchange. Externally prescribed static magnetic perturbations convert the eigenmode problem to a stochastic differential equation, which is solved by the method of averaging. The dynamics are rendered multi-scale, due to the size disparity between the test mode and magnetic perturbations. Maintaining quasi-neutrality at all orders requires that small-scale convective cell turbulence be driven by disparate scale interaction. Here, the cells in turn produce turbulent mixing of vorticity and pressure, which is calculated by fluctuation-dissipation type analyses, and are relevant to pump-out phenomena. The development of correlation between the ambient magnetic perturbations and the cells is demonstrated, showing that turbulence will 'lock on' to ambient stochasticity. Magnetic perturbations are shown to produce a magnetic braking effect on vorticity generation at large scale. Detailed testable predictions are presented. The relations of these findings to the results of available simulations and recent experiments are discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics

In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNO-CC) method within the automatic differentiation framework of the PySCFAD package. The implementation is comprehensively tuned for enhanced performance, which enables the calculation of first-order static response properties on medium-sized molecular systems using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. We evaluate the accuracy of our method by benchmarking it against the canonical CCSD(T) reference for nuclear gradients, dipole moments, and geometry optimizations. In addition, we demonstrate the possibility of property calculations for chemically interesting systems through the computation of bond orders and Mössbauer spectroscopy parameters for a [NiFe]-hydrogenase active site model, along with the simulation of infrared spectra via ab initio LNO-CC molecular dynamics for a protonated water hexamer.

Chemistry↗
DOE OSTI2020

Connected three-body terms in single-reference unitary many-body theories: Iterative and perturbative approximations

This work introduces various approaches to include connected three-body terms in unitary many-body theories, focusing on the driven similarity renormalization group (DSRG). Starting from the least approximate method—the linearized DSRG truncated to one-, two-, and three-body operators [LDSRG(3)]—we develop several approximate LDSRG(3) models with reduced computational cost. Through a perturbative analysis, we motivate a family of iterative LDSRG(3)-n and -n' (n = 1, 2, 3, 4) methods that contain a subset of the LDSRG(3) diagrams. Among these variants, the LDSRG(3)-2 scheme has the same computational complexity of coupled cluster theory with singles, doubles, and triples (CCSDT), but it outperforms CCSDT in the accuracy of the predicted correlation energies. We also propose and implement two perturbative triples corrections based on the linearized DSRG truncated to one- and two-body operators augmented with recursive semi-quadratic commutators [qDSRG(2)]. Overall, the resulting qDSRG(2)+(T) approach matches the accuracy of the “gold-standard” coupled cluster theory with singles, doubles, and perturbative triples model on the energetics of twenty-eight closed-shell atoms and small molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

On the perturbation effect and LET dependence of beam quality correction factors in carbon ion beams

Background: In a recent study, we reported beam quality correction factors, f Q , in carbon ion beams using Monte Carlo (MC) methods for a cylindrical and a parallel-plate ionization chamber (IC). A non-negligible perturbation effect was observed; however, the magnitude of the perturbation correction due to the specific IC subcomponents was not included. Furthermore, the stopping power data presented in the International Commission on Radiation Units and Measurements (ICRU) report 73 were used, whereas the latest stopping power data have been reported in the ICRU report 90. Purpose: The aim of this study was to extend our previous work by computing f Q correction factors using the ICRU 90 stopping power data and by reporting IC-specific perturbation correction factors. Possible energy or linear energy transfer (LET) dependence of the f Q correction factor was investigated by simulating both pristine beams and spread-out Bragg peaks (SOBPs). Methods: The TOol for PArticle Simulation (TOPAS)/GEANT4 MC code was used in this study. A 30 × 30 × 50 cm 3 water phantom was simulated with a uniform 10 × 10 cm 2 parallel beam incident on the surface. A Farmer-type cylindrical IC (Exradin A12) and two parallel-plate ICs (Exradin P11 and A11) were simulated in TOPAS using the manufacturer-provided geometrical drawings. The f Q correction factor was calculated in pristine carbon ion beams in the 150–450 MeV/u energy range at 2 cm depth and in the middle of the flat region of four SOBPs. The k Q correction factor was calculated by simulating the f Qo correction factor in a 60 Co beam at 5 cm depth. The perturbation correction factors due to the presence of the individual IC subcomponents, such as the displacement effect in the air cavity, collecting electrode, chamber wall, and chamber stem, were calculated at 2 cm depth for monoenergetic beams only. Additionally, the mean dose-averaged and track-averaged LET was calculated at the depths at which the f Q was calculated. Results: The ICRU 90 f Q correction factors were reported. The p dis correction factor was found to be significant for the cylindrical IC with magnitudes up to 1.70%. The individual perturbation corrections for the parallel-plate ICs were <1.0% except for the A11 p cel correction at the lowest energy. The f Q correction for the P11 IC exhibited an energy dependence of >1.00% and displayed differences up to 0.87% between pristine beams and SOBPs. Conversely, the f Q for A11 and A12 displayed a minimal energy dependence of <0.50%. The energy dependence was found to manifest in the LET dependence for the P11 IC. A statistically significant LET dependence was found only for the P11 IC in pristine beams only with a magnitude of <1.10%. Conclusions: The perturbation and k Q correction factor should be calculated for the specific IC to be used in carbon ion beam reference dosimetry as a function of beam quality.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2024

An Attractive Way to Correct for Missing Singles Excitations in Unitary Coupled Cluster Doubles Theory

Coupled cluster methods based exclusively on double excitations are comparatively “cheap” and interesting model chemistries, as they are typically able to capture the bulk of the dynamic electron correlation effects. The trade-off in such approximations is that the effect of neglected excitations, particularly single excitations, can be considerable. Using standard and electron-pair-restricted T 2 operators to define two flavors of unitary coupled cluster doubles (UCCD) methods, we investigate the extent to which missing single excitations can be recovered from low-order corrections in many-body perturbation theory (MBPT) within the unitary coupled cluster (UCC) formalism. Here, our analysis includes the derivations of finite-order UCC energy functionals, which are used as a basis to define perturbative estimates of missed single excitations. This leads to the novel UCCD[4S] and UCCD[6S] methods, which consider energy corrections for missing single excitations through fourth- and sixth-order in MBPT, respectively. We also apply the same methodology to the electron-pair-restricted ansatz, but the improvements are only marginal. Our findings show that augmenting UCCD with these post hoc perturbative corrections can lead to UCCSD-quality results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Artificial intelligence based analysis of nanoindentation load–displacement data using a genetic algorithm

In this work, we developed an automated tool, Nanoindentation Neo package for the analysis of nanoindentation load–displacement curves using a Genetic Algorithm (GA) applied to the Oliver-Pharr method (Oliver et al.,1992). For some materials, such as polycrystalline isotropic graphites, Least Squares Fitting (LSF) of the unload curve can produce unrealistic fit parameters. These graphites exhibit sharply peaked unloading curves not easily fit using the LSF, which tends to overestimate the indenter tip geometry parameter. To tackle this problem, we extended our general materials characterization tool Neo for EXAFS analysis (Terry et al., 2021) to fit nanoindentation data. Nanoindentation Neo automatically processes and analyzes nanoindentation data with minimal user input while producing meaningful fit parameters. GA, a robust metaheuristic method, begins with a population of temporary solutions using model parameters called chromosomes; from these we evaluate a fitness value for each solution, and select the best solutions to mix with random solutions producing the next generation. A mutation operator then modifies existing solutions by random perturbations, and the optimal solution is selected. We tested the GA method using Silica and Al reference standards. We fit samples of graphite and a high entropy alloy (HEA) consisting of BCC and FCC phases.

42 ENGINEERING↗
DOE OSTI2019

Unsupervised machine learning based on non-negative tensor factorization for analyzing reactive-mixing

Analysis of reactive-diffusion simulations representing complex mixing processes requires a large number of independent model runs. For each high-fidelity model simulation, the model inputs are varied and the predicted mixing behavior is represented by temporal and spatial changes in species concentration. It is then required to discern how the model inputs (such as diffusivity, dispersion, anisotropy, and velocity field properties) impact the mixing process. This task is challenging and typically involves interpretation of large model outputs representing temporal and spatial changes of species concentration within the model domain. Yet, the task can be automated and substantially simplified by applying Machine Learning (ML) methods. Here, we present an application of an unsupervised ML method (called NTF k ) using Non-negative Tensor Factorization (NTF) coupled with a custom clustering procedure based on k-means to reveal the temporal and spatial features in product concentrations. An attractive and unique aspect of the proposed ML method is that it ensures the extracted features are non-negative, which is important to obtain a meaningful deconstruction of the mixing processes. The ML methodology is applied to a large set of high-resolution finite-element model simulations representing anisotropic reaction-diffusion processes in perturbed vortex-based velocity fields. The applied finite-element method ensures that spatial and temporal species concentration are always non-negative, even in the case of high anisotropic contrasts. The simulated reaction is a fast irreversible bimolecular reaction A+B→C , where species A and B react to form species C. The reactive-diffusion model input parameters that control mixing include properties of the velocity field (such as vortex structures), anisotropic dispersion, and molecular diffusion. We demonstrate the applicability of the ML feature extraction method to produce a meaningful deconstruction of model outputs to discriminate between different physical processes impacting the reactants, their mixing, and the spatial distribution of the product C. The introduced ML analysis allowed us to identify additive temporal and spatial features that characterize mixing behavior. The application of the proposed NTF k approach is not limited to reactive-mixing. NTFk can be readily applied to any observed or simulated datasets that can be represented as tensors (multi-dimensional arrays) and have separable latent signatures or features.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Light–matter interaction of a molecule in a dissipative cavity from first principles

Cavity-mediated light–matter coupling can dramatically alter opto-electronic and physico-chemical properties of a molecule. Ab initio theoretical predictions of these systems need to combine non-perturbative, many-body electronic structure theory-based methods with cavity quantum electrodynamics and theories of open-quantum systems. Here, we generalize quantum-electrodynamical density functional theory to account for dissipative dynamics of the cavity and describe coupled cavity–single molecule interactions in the weak-to-strong-coupling regimes. Specifically, to establish this generalized technique, we study excited-state dynamics and spectral responses of benzene and toluene under weak-to-strong light–matter coupling. By tuning the coupling, we achieve cavity-mediated energy transfer between electronically excited states. This generalized ab initio quantum-electrodynamical density functional theory treatment can be naturally extended to describe cavity-mediated interactions in arbitrary electromagnetic environments, accessing correlated light–matter observables and thereby closing the gap between electronic structure theory, quantum optics, and nanophotonics.

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

Supertranslations from Scattering Amplitudes

On shell methods have found a new application to local observables such as asymptotic radiation fields and gravitational waveforms. While these observables are invariant under small gauge transformations, they are known to depend on a choice of asymptotic gauge; in gravity on asymptotically Minkowski spacetimes, this is a choice of Bondi-Van der Burg-Metzner-Sachs frame. In this Letter, we provide a method for capturing these supertranslations, to all orders in perturbation theory, using the on shell framework of scattering amplitudes.

Classical black holes↗
DOE OSTI2023

Phonon-assisted optical absorption of SiC polytypes from first principles

Silicon carbide (SiC) is an indirect-gap semiconductor material widely used in electronic and optoelectronic applications. While experimental measurements of the phonon-assisted absorption coefficient of SiC across its indirect gap have existed for more than 50 years, theoretical investigations of phonon-assisted absorption have been hampered by their excessive computational cost. Here, in this work, we calculate the phonon-assisted temperature-dependent optical absorption spectra of the commonly occurring SiC polytypes (3C, 2H, 4H, 6H, and 15R), using first-principles approaches based on density functional theory and related techniques. We show that our results agree with experimentally determined absorption coefficients in the spectral region between the direct and indirect band gaps. The temperature dependence of the spectra can be well predicted with taking the temperature dependence of the band gaps into account. Lastly, we compare the spectra obtained with second-order perturbation theory to those determined by the special displacement method and we show that the full consideration of the electronic energy renormalization due to temperature is important to further improve the prediction of the phonon-assisted absorption in SiC. Our insights can be applied to predict the optical spectra of the less common SiC polytypes and other indirect-gap semiconductors in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Field Theory of the Fermi Function

The Fermi function F ( Z , E ) accounts for QED corrections to beta decays that are enhanced at either small electron velocity β or large nuclear charge Z . For precision applications, the Fermi function must be combined with other radiative corrections and with scale- and scheme-dependent hadronic matrix elements. We formulate the Fermi function as a field theory object and present a new factorization formula for QED radiative corrections to beta decays. We provide new results for the anomalous dimension of the corresponding effective operator complete through three loops, and resum perturbative logarithms and π enhancements with renormalization-group methods. Our results are important for tests of fundamental physics with precision beta decay and related processes. Published by the American Physical Society 2024

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Development of Decay Heat Sensitivity Analysis Capability in SCALE/ORIGEN

In this work, a decay heat sensitivity analysis capability was developed and implemented in the ORIGEN code of the SCALE nuclear modeling and simulation suite. This capability introduces improved numerical integration schemes, which overcome the challenges associated with accurately modeling the behavior of adjoint nuclide amounts during coarse time steps for both nuclide amount and decay heat sensitivity calculations. This capability significantly improves the accuracy of calculations without compromising computational efficiency compared to the existing method. Extensive verification was conducted for various benchmark problems, including a 238 Pu decay and an irradiation problem involving 135 Xe, evaluated with both coarse and fine time grids. The results show excellent agreement with reference direct perturbation solutions, reaffirming the computational accuracy of the newly proposed numerical integration methods. Furthermore, sensitivity analyses were performed for fission product inventories ( 147 Sm, 150 Sm, 155 Gd) in pressurized water reactor UO 2 and MOX fuel assemblies. These analyses demonstrated that the ORIGEN sensitivity analysis capability can capture detailed sensitivity coefficients and underlying physics in real applications. Additionally, a decay heat sensitivity analysis for high-assay low-enriched uranium fuel, including various initial 235 U enrichment and burnup points, highlights the extended capabilities of SCALE/ORIGEN in comprehensively assessing the factors influencing total decay heat. These advancements in ORIGEN offer valuable insights for reactor analysis, fuel design, and safety assessments, especially in the context of advanced nuclear fuel development and design changes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗