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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Factorial growth at low orders in perturbative QCD: control over truncation uncertainties

A method, known as “minimal renormalon subtraction”, relates the factorial growth of a perturbative series (in QCD) to the power p of a power correction Λ p /Q p . (Λ is the QCD scale, Q some hard scale.) Here, the derivation is simplified and generalized to any p , more than one such correction, and cases with anomalous dimensions. Strikingly, the well-known factorial growth is seen to emerge already at low or medium orders, as a consequence of constraints on the Q dependence from the renormalization group. The effectiveness of the method is studied with the gluonic energy between a static quark and static antiquark (the “static energy”). Truncation uncertainties are found to be under control after next-to-leading order, despite the small exponent of the power correction ( p = 1) and associated rapid growth seen in the first four coefficients of the perturbative series.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1991

Stability and bifurcation analysis of oscillators with piecewise-linear characteristics - A general approach

A general approach is developed for determining the periodic solutions and their stability of nonlinear oscillators with piecewise-smooth characteristics. A modified harmonic balance/Fourier transform procedure is devised for the analysis. The procedure avoids certain numerical differentiation employed previously in determining the periodic solutions, therefore enhancing the reliability and efficiency of the method. Stability of the solutions is determined via perturbations of their state variables. The method is applied to a forced oscillator interacting with a stop of finite stiffness. Flip and fold bifurcations are found to occur. This led to the identification of parameter ranges in which chaotic response occurred.

Noah, S. T.↗
DOE OSTI2025

Comparison of Artificial Compressibility Methods for Coupled Laminar Fluid Flow and Heat Transfer

Artificial compressibility (AC) methods for incompressible flows perturb the mass continuity equation by the time derivative of the pressure field to achieve direct coupling between pressure and velocity without the need for a projection method. Several variations of the original AC method have been proposed (e.g., the entropically damped artificial compressibility [EDAC] method) that can, in some scenarios, improve on the original model. In this paper, we methodically compare the results of the original AC model and the EDAC model for both steady-state and transient problems with coupling between the momentum and energy equations. We demonstrate that the EDAC model and the AC model yield similar numerical results, and the EDAC model is 10%-20% faster than the AC model for a given problem.

Oz, Furkan [ORNL] (ORCID:0000000265831724)↗
NASA NTRS1982

On the detection of other planetary systems by astrometric techniques

A quantitative method for astrometrically detecting perturbations induced in a star's motion by the presence of a planetary object is described. A periodogram is defined, wherein signals observed from a star show exactly periodic variations, which can be extracted from observational data using purely statistical methods. A detection threshold is defined for the frequency of occurrence of some detectable signal, e.g., the Nyquist frequency. Possible effects of a stellar orbital eccentricity and multiple companions are discussed, noting that assumption of a circular orbit assures the spectral purity of the signal described. The periodogram technique was applied to 12 yr of astrometric data from the U.S. Naval Observatory for three stars with low mass stellar companions. Periodic perturbations were confirmed. A comparison of the accuracy of different astrometric systems shows that the detection accuracy of a system is determined by the measurement accuracy and the number of observations, although the detection efficiency can be maximized by minimizing the number of data points for the case when observational errors are proportional to the square root of the number of data points. It is suggested that a space-based astrometric telescope is best suited to take advantage of the method.

Black, D. C.↗
NASA NTRS1962

On the Long-Period Effects in the Motion of an Artificial Satellite Caused by the Ellipticity of the Equator of the Earth

If a satellite has a mean daily motion nearly commensurable with the angular velocity of rotation of the earth, long-period perturbations will influence its motion. The eccentricity of such a commensurable orbit is not necessarily small, as the orbit of Explorer VI shows. This circumstance caused the author to develop a semianalytical method of treating these perturbations, which avoids the development of the disturbing function into powers of the eccentricity and consequently includes the cases of elongated orbits and orbits with moderate eccentricities.

MOTION↗
DOE OSTI2020

Solving gyrokinetic systems with higher-order time dependence

We discuss theoretical and numerical aspects of gyrokinetics as a Lagrangian field theory when the field perturbation is introduced into the symplectic part. A consequence is that the field equations and particle equations of motion in general depend on the time derivatives of the field. The most well-known example is when the parallel vector potential is introduced as a perturbation, where a time derivative of the field arises only in the equations of motion, so an explicit equation for the fields may still be written. We will consider the conceptually more problematic case where the time-dependent fields appear in both the field equations and equations of motion, but where the additional term in the field equations is formally small. The conceptual issues were described by Burby (J. Plasma Phys., vol. 82 (3), 2016, 905820304): these terms lead to apparent additional degrees of freedom to the problem, so that the electric field now requires an initial condition, which is not required in low-frequency (Darwin) Vlasov–Maxwell equations. Also, the small terms in the Euler–Lagrange equations are a singular perturbation, and these two issues are interlinked. For well-behaved problems the apparent additional degrees of freedom are spurious, and the physically relevant solution may be directly identified. Because we needed to assume that the system is well behaved for small perturbations when deriving gyrokinetic theory, we must continue to assume that when solving it, and the physical solutions are thus the regular ones. The spurious nature of the singular degrees of freedom may also be seen by changing coordinate systems so the varying field appears only in the Hamiltonian. We then describe how methods appropriate for singular perturbation theory may be used to solve these asymptotic equations numerically. We then describe a proof-of-principle implementation of these methods for an electrostatic strong-flow gyrokinetic system; two basic test cases are presented to illustrate code functionality.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory

We have previously proposed the MPCC static embedding framework for quantum chemistry that self-consistently couples a high-level coupled cluster (CC) treatment of the fragment (active region) with a lower level, Møller–Plesset perturbation treatment of the environment. Our initial implementation was limited to single and double (SD) substitutions, with CCSD for the fragment and first-order perturbative SD amplitudes for the environment. Here, we extend the MPCC embedding treatment to triple substitutions, which is essential for achieving chemical accuracy in energy differences. To this end, we employ a CCSDT solver for the fragment subsystem. For the environment subsystem, we construct a perturbative estimate of the triples amplitudes, explicitly accounting for feedback from all fragment amplitudes. The resulting approach is denoted MPCCSDT(pt). We further introduce a more complete formulation in which feedback from the environment amplitudes to the fragment amplitudes is also included. This scheme involves an iterative treatment of the environment triples amplitudes and is denoted MPCCSDT(it). In addition, we assess the accuracy of the previously proposed low-level method by introducing a modified low-level approach that incorporates a lowest-order treatment of selected long-range effects, including spin fluctuations and charge polarization. All resulting approaches may be viewed as post-CCSD(T) methods. We therefore consider test cases for which CCSD(T) exhibits substantial deviations from CCSDT. These include (i) single- and triple-bond stretching in F 2 and N 2 , (ii) bond dissociation energies of selected molecules from the W4-11 dataset, and (iii) total atomization energies of transition metal hydrides. Our results demonstrate that inclusion of triples amplitudes at the fragment level alone is insufficient; a perturbative treatment of the environment triples amplitudes is required. For many energy-difference applications, feedback from the environment triples amplitudes to the fragment amplitudes is not essential, but it does play a role in the very challenging CoH and FeH molecules. A very interesting finding from our study is that in some challenging cases, we need an improved (second-order) perturbative method for the SD amplitudes, going beyond the first-order one used in our earlier work. In conclusion, considering both cost and accuracy, the MP2CCSDT(pt) model is the most promising for future applications among the candidates considered here.

Shee, Avijit [University of California, Berkeley, ↗
NASA NTRS1970

Lagrangian description of warm plasmas

Efforts are described to extend the averaged Lagrangian method of describing small signal wave propagation and nonlinear wave interaction, developed by earlier workers for cold plasmas, to the more general conditions of warm collisionless plasmas, and to demonstrate particularly the effectiveness of the method in analyzing wave-wave interactions. The theory is developed for both the microscopic description and the hydrodynamic approximation to plasma behavior. First, a microscopic Lagrangian is formulated rigorously, and expanded in terms of perturbations about equilibrium. Two methods are then described for deriving a hydrodynamic Lagrangian. In the first of these, the Lagrangian is obtained by velocity integration of the exact microscopic Lagrangian. In the second, the expanded hydrodynamic Lagrangian is obtained directly from the expanded microscopic Lagrangian. As applications of the microscopic Lagrangian, the small-signal dispersion relations and the coupled mode equations are derived for all possible waves in a warm infinite, weakly inhomogeneous magnetoplasma, and their interactions are examined.

Kim, H.↗
NASA NTRS1974

Ground-state energies of simple metals

A structural expansion for the static ground-state energy of a simple metal is derived. Two methods are presented, one an approach based on single-particle band structure which treats the electron gas as a nonlinear dielectric, the other a more general many-particle analysis using finite-temperature perturbation theory. The two methods are compared, and it is shown in detail how band-structure effects, Fermi-surface distortions, and chemical-potential shifts affect the total energy. These are of special interest in corrections to the total energy beyond third order in the electron-ion interaction and hence to systems where differences in energies for various crystal structures are exceptionally small. Preliminary calculations using these methods for the zero-temperature thermodynamic functions of atomic hydrogen are reported.

Hammerberg, J.↗
NASA NTRS1987

Probabilistic finite elements

In the Probabilistic Finite Element Method (PFEM), finite element methods have been efficiently combined with second-order perturbation techniques to provide an effective method for informing the designer of the range of response which is likely in a given problem. The designer must provide as input the statistical character of the input variables, such as yield strength, load magnitude, and Young's modulus, by specifying their mean values and their variances. The output then consists of the mean response and the variance in the response. Thus the designer is given a much broader picture of the predicted performance than with simply a single response curve. These methods are applicable to a wide class of problems, provided that the scale of randomness is not too large and the probabilistic density functions possess decaying tails. By incorporating the computational techniques we have developed in the past 3 years for efficiency, the probabilistic finite element methods are capable of handling large systems with many sources of uncertainties. Sample results for an elastic-plastic ten-bar structure and an elastic-plastic plane continuum with a circular hole subject to cyclic loadings with the yield stress on the random field are given.

Belytschko, Ted↗
NASA NTRS1994

Data pre-processing: Stratospheric aerosol perturbing effect on the remote sensing of vegetation: Correction method for the composite NDVI after the Pinatubo eruption

An operational stratospheric correction scheme used after the Mount Pinatubo (Phillipines) eruption (Jun. 1991) is presented. The stratospheric aerosol distribution is assumed to be only variable with latitude. Each 9 days the latitudinal distribution of the optical thickness is computed by inverting radiances observed in the NOAA AVHRR channel 1 (0.63 micrometers) and channel 2 (0.83 micrometers) over the Pacific Ocean. This radiance data set is used to check the validity of model used for inversion by checking consistency of the optical thickness deduced from each channel as well as optical thickness deduced from different scattering angles. Using the optical thickness profile previously computed and radiative transfer code assuming Lambertian boundary condition, each pixel of channel 1 and 2 are corrected prior to computation of NDVI (Normalized Difference Vegetation Index). Comparison between corrected, non corrected, and years prior to Pinatubo eruption (1989 to 1990) NDVI composite, shows the necessity and the accuracy of the operational correction scheme.

Vermote, E.↗
NASA NTRS1992

Comparison of the Brueckner and coupled-cluster approaches to electron correlation

The coupled-cluster and Brueckner electron correlation methods are used to determine the equilibrium structures, dipole moments, harmonic vibrational frequencies, and IR intensities of NH3, FON, Be3, BeC2, and BeO2. The singles and doubles coupled-cluster and Brueckner doubles methods are employed, and the corresponding methods that include a perturbational estimate of connected triple excitations are also investigated. The T sub 1 diagnostic is found to provide a good indication of the magnitude of the difference between the results obtained with the coupled-cluster and Brueckner methods. For NH3, the T sub 1 diagnostic is small and so the differences between results obtained from coupled-cluster and Brueckner theories are quite small. It is found for all of the molecules under consideration that inclusion of the contribution from connected triple excitations is more important than the differences between the Brueckner and coupled-cluster correlation methods.

Lee, Timothy J.↗
DOE OSTI2021

Equation-of-Motion Coupled-Cluster Cumulant Green’s Function for Excited States and X-ray Spectra

Green’s function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states and spectra. Conventional methods using the Dyson equation or the cumulant expansion are typically based on the GW self-energy approximation. In order to extend this approximation in molecular systems, a non-perturbative real-time coupled-cluster cumulant Green’s function approach has been introduced, where the cumulant is obtained as the solution to a set of coupled first order, non-linear differential equations. This approach naturally includes non-linear corrections to conventional cumulant Green’s function techniques where the cumulant is linear in the GW self-energy. The method yields the spectral function associated with the core Green’s function, which is directly related to the x-ray photoemission spectra (XPS) of molecular systems. The approach also yields very good results for binding energies and satellite excitations. The x-ray absorption spectrum (XAS) is then obtained as a convolution of the core spectral function and an effective one-body absorption spectrum. Here this approach is extended to include the full coupled-cluster-singles (CCS) core Green’s function by including the complete form of the non-linear contributions to the cumulant as well as all single, double, and triple cluster excitations in the CC amplitude equations. This approach naturally builds in orthogonality and shake-up effects analogous to those in the Mahan-Noizeres-de Dominicis edge singularity corrections that enhance the XAS near the edge. Themethod is illustrated for the XPS and XAS of NH 3 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗