Global QCD Analysis of Pion Parton Distributions with Threshold Resummation
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72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
SEARCH · Engineering Papers
Results for “Perturbative 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.
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Spin-crossover complexes: Self-interaction correction vs density correction
Complexes containing a transition metal atom with a 3d 4 –3d 7 electron configuration typically have two low-lying, high-spin (HS) and low-spin (LS) states. The adiabatic energy difference between these states, known as the spin-crossover energy, is small enough to pose a challenge even for electronic structure methods that are well known for their accuracy and reliability. In this work, we analyze the quality of electronic structure approximations for spin-crossover energies of iron complexes with four different ligands by comparing energies from self-consistent and post-self-consistent calculations for methods based on the random phase approximation and the Fermi–Löwdin self-interaction correction. Considering that Hartree–Fock densities were found by Song et al., J. Chem. Theory Comput. 14, 2304 (2018), to eliminate the density error to a large extent, and that the Hartree–Fock method and the Perdew–Zunger-type self-interaction correction share some physics, we compare the densities obtained with these methods to learn their resemblance. Here, we find that evaluating non-empirical exchange-correlation energy functionals on the corresponding self-interaction-corrected densities can mitigate the strong density errors and improves the accuracy of the adiabatic energy differences between HS and LS states.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Preliminary Monte Carlo and Thermal Hydraulic Analysis using a Hybrid ETF-Corrected-Diffusion Prediction Block
This paper builds upon previous work to accelerate the Picard iteration (PI) method typically applied for coupled Monte Carlo-Thermal hydraulic (MC-TH) solutions. Previously, the use of the generalized transfer functions (GTFs) to predict variation in macroscopic cross sections following a perturbation in TH properties was demonstrated for a subset of simple 3D problems. In addition, the reduced-order transport prediction block relied on the first order perturbation (FOP) method, which was shown to have computational overheads. Recent work replaced the FOP block with a 1-group nodal diffusion solver to eliminate these overheads. While the use of diffusion is desirable for large-scale problems, the new solver introduces significant homogenization error. This work aims to address this issue by using the Jacobian-Free Newton Krylov (JFNK) method to generate a set of super homogenization (SPH) factors to improve the accuracy of the diffusion solution. The SPH factors will be used in conjunction with an improved cross section prediction method – the expanded transfer function (ETF) method – to produce a highly accurate flux prediction for an axial 1D boiling water reactor (BWR) pincell following a large perturbation in moderator density. The ETF-corrected diffusion (ETF-CD) block is shown to be highly accurate for the 1D test case. Future work will investigate the accuracy of the method for a realistic 3D pressurized water reactor core.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
The geometric correction of Landsat-type imagery using perturbation techniques
A method for geometric correction data calculation is based on decomposition of image distortions into nominal distortions and perturbations, caused by deviations from the nominal spacecraft motion and sensor pointing. The maximal errors of the method are of the order of 5 m, and the average errors are less than 0.6 m (sigma).
Levine, I.↗
Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms
We present a near-linear scaling formulation of the explicitly correlated coupled-cluster singles and doubles with the perturbative triples method [CCSD(T)F12¯] for high-spin states of open-shell species. The approach is based on the conventional open-shell CCSD formalism [M. Saitow et al., J. Chem. Phys. 146, 164105 (2017)] utilizing the domain local pair-natural orbitals (DLPNO) framework. The use of spin-independent set of pair-natural orbitals ensures exact agreement with the closed-shell formalism reported previously, with only marginally impact on the cost (e.g., the open-shell formalism is only 1.5 times slower than the closed-shell counterpart for the C160H322 n-alkane, with the measured size complexity of ≈1.2). Evaluation of coupled-cluster energies near the complete-basis-set (CBS) limit for open-shell systems with more than 550 atoms and 5000 basis functions is feasible on a single multi-core computer in less than 3 days. The aug-cc-pVTZ DLPNO-CCSD(T)F12¯ contribution to the heat of formation for the 50 largest molecules among the 348 core combustion species benchmark set [J. Klippenstein et al., J. Phys. Chem. A 121, 6580–6602 (2017)] had root-mean-square deviation (RMSD) from the extrapolated CBS CCSD(T) reference values of 0.3 kcal/mol. For a more challenging set of 50 reactions involving small closed- and open-shell molecules [G. Knizia et al., J. Chem. Phys. 130, 054104 (2009)], the aug-cc-pVQ(+d)Z DLPNO-CCSD(T)F12¯ yielded a RMSD of ∼0.4 kcal/mol with respect to the CBS CCSD(T) estimate.
Kumar, Ashutosh (ORCID:0000000175896030)↗
A Single Variable Variational Approximation for a Perturbed Schroedinger Equation
Variational approximation for ground state of perturbed Schroedinger equation with single variable wave function
WAVE FUNCTION↗
Monte carlo simulation of midcourse guidance /tapp mod ii/
Linear perturbation model used for Monte Carlo simulation of midcourse guidance problem
MIDCOURSE GUIDANCE↗
Computational structural mechanics and fluid dynamics: Advances and trends; Proceedings of the Symposium, Washington, DC, Oct. 17-19, 1988
Recent advances in computational structural and fluid dynamics are discussed in reviews and reports. Topics addressed include fluid-structure interaction and aeroelasticity, CFD techniques for reacting flows, micromechanics, stability and eigenproblems, probabilistic methods and chaotic dynamics, and perturbation and spectral methods. Consideration is given to finite-element, finite-volume, and boundary-element methods; adaptive methods; parallel processing machines and applications; and visualization, mesh generation, and AI interfaces.
Noor, Ahmed K.↗
Perturbation Modeling and Navigation Tuning for a Crewed Station in Near Rectilinear Halo Orbit
NASA's Gateway program will build a crew-tended station in an Earth-Moon Near Rectilinear Halo Orbit (NRHO) to support deep space missions to the lunar surface and heliocentric space. The station in the NRHO will be visited by crewed vehicles including lunar landers that are high mass relative to Gateway. Docking events with large vehicles induce significant thruster plume and docking contact velocity perturbations. Crewed vehicles induce significant venting perturbations that can stress the navigation filter's ability to remain converged about an estimated state. The torques that arise from venting and lunar gravity gradient require reaction control system (RCS) thruster intervention, which themselves induce a velocity perturbation. The best method to model RCS thruster perturbations is currently in development. This paper simulates different RCS perturbation models, schedules, and an increasing magnitude to investigate the navigation sensitivity to different RCS perturbation models. From the RCS perturbation models simulated, a worst-case scenario is chosen for further scrutiny. The navigation filter is further tuned to handle the most disruptive perturbation modeling and the resulting performance is analyzed.
Navigation↗
Model-Free Primal-Dual Methods for Network Optimization with Application to Real-Time Optimal Power Flow
This paper examines the problem of real-time optimization of networked systems and develops online algorithms that steer the system towards the optimal trajectory without explicit knowledge of the system model. The problem is modeled as a dynamic optimization problem with time-varying performance objectives and engineering constraints. The design of the algorithms leverages the online zero-order primal-dual projected-gradient method. In particular, the primal step that involves the gradient of the objective function (and hence requires a networked systems model) is replaced by its zero-order approximation with two function evaluations using a deterministic perturbation signal. The evaluations are performed using the measurements of the system output, hence giving rise to a feedback interconnection, with the optimization algorithm serving as a feedback controller. The paper provides some insights on the stability and tracking properties of this interconnection. Finally, the paper applies this methodology to a real-time optimal power flow problem in power systems, and shows its efficacy on the IEEE 37-node distribution test feeder for reference power tracking and voltage regulation.
61 RADIATION PROTECTION AND DOSIMETRY↗
Image motion compensation by area correlation and centroid tracking of solar surface features
An experimental solar correlation tracker was tested and evaluated on a ground-based solar magnetograph. Using sunspots as fixed targets, tracking error signals were derived by which the telescope image was stabilized against wind induced perturbations. Two methods of stabilization were investigated; mechanical stabilization of the image by controlled two-axes motion of an active optical element in the telescope beam, and electronic stabilization by biasing of the electron scan in the recording camera. Both approaches have demonstrated telescope stability of about 0.6 arc sec under random perturbations which can cause the unstabilized image to move up to 120 arc sec at frequencies up to 30 Hz.
Nein, M. E.↗
Coupled cluster spectroscopic properties of the coinage metal nitrosyls, M–NO (M = Cu, Ag, Au)
Ab initio near-equilibrium potential energy and dipole moment surfaces for the bent CuNO, AgNO, and AuNO molecules have been calculated under the Feller-Peterson-Dixon (FPD) composite framework at the coupled cluster level of theory including complete basis set extrapolation, outer-core correlation, scalar relativistic effects, and spin-orbit coupling. The Brueckner coupled cluster doubles with perturbative triples method, BCCD(T), was used to greatly improve upon CCSD(T), which was particularly problematic for CuNO. In the latter case the BCCD(T) vibrational frequencies showed significant differences compared to CCSD(T), e.g., nearly 65 cm -1 for the NO stretching frequency, and BCCD(T) also resulted in much better agreement with the available experimental frequencies. A full range of ro-vibrational spectroscopic constants are given for all three molecules of this study using the accurate composite potential energy functions and employing 2nd-order vibrational perturbation theory.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Analytic Gradients for Equation-of-Motion Coupled Cluster with Single, Double, and Perturbative Triple Excitations
Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in determining the singlet-triplet gap of chromophores. However, a full understanding of excited-state processes requires additional explorations of the excited-state potential energy surface and electronic properties, which is greatly aided by the availability of analytic energy gradients. Owing to its robust high accuracy over a wide range of chemical problems, equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) is a powerful method for predicting excited state properties, and the implementation of analytic gradients of many EOM-CCSD (excitation energies, ionization potentials, electron attachment energies, etc.) along with numerous successful applications high- lights the flexibility of the method. In specific cases where a higher level of accuracy is needed or in more complex electronic structures, the inclusion of triple excitations becomes essential, for example, in the EOM-CCSD* approach of Saeh and Stanton. In this work, we derive and implement for the first time the analytic gradients of EOMEE-CCSD*, which also provides a template for analytic gradients of related ex- cited state methods with perturbative triple excitations. Here, the capabilities of analytic EOMEE-CCSD* gradients are illustrated by several representative examples.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A numerical method for relating two- and three-dimensional pressure distributions on transonic wings
This paper presents a preliminary design method for determining a wing's design pressure distribution and geometry based on airfoil normal Mach numbers and airfoil loading. In this method, the perturbation velocities in supercritical regions are computed from airfoil transonic normal Mach numbers and include the influence of local sweep, taper, and three-dimensional induced velocities, so that the appearance and strength of shocks can be expected to resemble those of the airfoil. The velocities in subcritical wing regions are scaled first with simple sweep theory, and then to achieve the desired load distribution. The method was applied to the design of an oblique flying wing, using a linear potential method. The required wing area could be reduced by 14 percent using this method rather than simple sweep theory.
Kroo, Ilan↗
Computational projects with the Landau–Zener problem in the quantum mechanics classroom
The Landau–Zener problem, where a minimum energy separation is passed with constant rate in a two-state quantum-mechanical system, is an excellent model quantum system for a computational project. It requires a low-level computational effort, but has a number of complex numerical and algorithmic issues that can be resolved through dedicated work. It can be used to teach computational concepts, such as accuracy, discretization, and extrapolation, and it reinforces quantum concepts of time-evolution via a time-ordered product and of extrapolation to infinite time via time-dependent perturbation theory. Additionally, we discuss the concept of compression algorithms, which are employed in many advanced quantum computing strategies, and easy to illustrate with the Landau–Zener problem.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
A new formulation of canonical perturbation theory
Modification of Poincare-Von Zeipel method for canonical perturbation theory
Stern, D. P.↗
Stability analysis of Monte Carlo burnup calculation based on PWR fuel rods
The existing Monte Carlo burnup algorithms may give some unstable results when using multiple burnable cells during burnup calculations. A very small time step is required to maintain the stability of the system, which pose some limits for the realistic applications. In this paper, we firstly repeat the instability issue by using a Monte Carlo code based on a typical PWR fuel rod model. Then, a theoretical stability analysis was carried out by using the perturbation theory in order to get a better understanding about the property of system stability. We determine a perturbation matrix which relates some main influence factors, such as the time step and the height of fuel rod, it can help people estimate the stability of burnup calculation system and the results are quantitatively consistent with the Monte Carlo code. (authors)
21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
What causes the spread of model projections of ocean dynamic sea-level change in response to greenhouse gas forcing?
Abstract Sea levels of different atmosphere–ocean general circulation models (AOGCMs) respond to climate change forcing in different ways, representing a crucial uncertainty in climate change research. We isolate the role of the ocean dynamics in setting the spatial pattern of dynamic sea-level ( ζ ) change by forcing several AOGCMs with prescribed identical heat, momentum (wind) and freshwater flux perturbations. This method produces a ζ projection spread comparable in magnitude to the spread that results from greenhouse gas forcing, indicating that the differences in ocean model formulation are the cause, rather than diversity in surface flux change. The heat flux change drives most of the global pattern of ζ change, while the momentum and water flux changes cause locally confined features. North Atlantic heat uptake causes large temperature and salinity driven density changes, altering local ocean transport and ζ . The spread between AOGCMs here is caused largely by differences in their regional transport adjustment, which redistributes heat that was already in the ocean prior to perturbation. The geographic details of the ζ change in the North Atlantic are diverse across models, but the underlying dynamic change is similar. In contrast, the heat absorbed by the Southern Ocean does not strongly alter the vertically coherent circulation. The Arctic ζ change is dissimilar across models, owing to differences in passive heat uptake and circulation change. Only the Arctic is strongly affected by nonlinear interactions between the three air-sea flux changes, and these are model specific.
54 ENVIRONMENTAL SCIENCES↗