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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Equation of motion coupled-cluster cumulant approach for intrinsic losses in x-ray spectra

We present an equation of motion coupled cluster approach for calculating and understanding intrinsic inelastic losses in core level x-ray absorption spectra (XAS). The method is based on a factorization of the transition amplitude in the time-domain, which leads to a convolution of an effective one-body spectrum and the core-hole spectral function. The spectral function characterizes these losses in terms of shake-up excitations and satellites, and is calculated using a cumulant representation of the core-hole Green’s function that includes non-linear corrections. The one-body spectrum also includes orthogonality corrections that enhance the XAS at the edge.

Rehr, John J.↗
NASA NTRS1973

The Lyapunov stabilization of satellite equations of motion using integrals

A method is introduced that weakens the Lyapunov or in track instability of satellite equations of motion. The method utilizes a linearized energy integral of satellite motion as a constraint on solutions obtained by numerical integration. The procedure prevents local numerical error from altering the frequency associated with the fast angular variable and thereby reduces the Lyapunov instability and the global numerical error. Applications of the method to satellite motion show accuracy improvements of two to three orders of magnitude in position and velocity after 50 revolutions. A modification of the method is presented that allows the use of slowly varying integrals of motion.

Nacozy, P. E.↗
NASA NTRS1992

Reference equations of motion for automatic rendezvous and capture

The analysis presented in this paper defines the reference coordinate frames, equations of motion, and control parameters necessary to model the relative motion and attitude of spacecraft in close proximity with another space system during the Automatic Rendezvous and Capture phase of an on-orbit operation. The relative docking port target position vector and the attitude control matrix are defined based upon an arbitrary spacecraft design. These translation and rotation control parameters could be used to drive the error signal input to the vehicle flight control system. Measurements for these control parameters would become the bases for an autopilot or feedback control system (FCS) design for a specific spacecraft.

Henderson, David M.↗
NASA NTRS1973

A study of numerical methods of solution of the equations of motion of a controlled satellite under the influence of gravity gradient torque

Numerical methods of integration of the equations of motion of a controlled satellite under the influence of gravity-gradient torque are considered. The results of computer experimentation using a number of Runge-Kutta, multi-step, and extrapolation methods for the numerical integration of this differential system are presented, and particularly efficient methods are noted. A large bibliography of numerical methods for initial value problems for ordinary differential equations is presented, and a compilation of Runge-Kutta and multistep formulas is given. Less common numerical integration techniques from the literature are noted for further consideration.

Thompson, J. F.↗
NASA NTRS1976

Nonlinear Equations of Motion for Cantilever Rotor Blades in Hover with Pitch Link Flexibility, Twist, Precone, Droop, Sweep, Torque Offset, and Blade Root Offset

Nonlinear equations of motion for a cantilever rotor blade are derived for the hovering flight condition. The blade is assumed to have twist, precone, droop, sweep, torque offset and blade root offset, and the elastic axis and the axes of center of mass, tension, and aerodynamic center coincident at the quarter chord. The blade is cantilevered in bending, but has a torsional root spring to simulate pitch link flexibility. Aerodynamic forces acting on the blade are derived from strip theory based on quasi-steady two-dimensional airfoil theory. The equations are hybrid, consisting of one integro-differential equation for root torsion and three integro-partial differential equations for flatwise and chordwise bending and elastic torsion. The equations are specialized for a uniform blade and reduced to nonlinear ordinary differential equations by Galerkin's method. They are linearized for small perturbation motions about the equilibrium operating condition. Modal analysis leads to formulation of a standard eigenvalue problem where the elements of the stability matrix depend on the solution of the equilibrium equations. Two different forms of the root torsion equation are derived that yield virtually identical numerical results. This provides a reasonable check for the accuracy of the equations.

Hodges, D. H.↗
DOE OSTI2021

Equations of Motion for the Vertical Rigid-Body Rotor: Linear and Nonlinear Cases

Centuries ago, the prolific mathematician Leonhard Euler (1707–1783) wrote down the equations of motion (EOM) for the heavy symmetrical top with one point fixed. The resulting set of equations turned out to be nonlinear and had a limited number of closed-form solutions.Today, tools such as transfer matrix and finite elements enable the calculation of the rotordynamic properties for rotor-bearing systems. Some of these tools rely on the “linearized” version of the EOM to calculate the eigenvalues, unbalance response, or transients in these systems.In fact, industry standards mandate that rotors be precisely balanced to have safe operational characteristics. However, in some cases, the nonlinear aspect of the EOM should be considered.The purpose of this chapter is to show examples of how the linear vs. nonlinear formulations differ. This chapter also shows how excessive unbalance is capable of dramatically altering the behavior of the system and can produce chaotic motions associated with the “jump” phenomenon.

Laos, Hector↗
DOE OSTI2021

Equations of Motion for the Vertical Rigid-Body Rotor: Linear and Nonlinear Cases

Centuries ago, the prolific mathematician Leonhard Euler (1707–1783) wrote down the equations of motion (EOM) for the heavy symmetrical top with one point fixed. The resulting set of equations turned out to be nonlinear and had a limited number of closed-form solutions. Today, tools such as transfer matrix and finite elements enable the calculation of the rotor dynamic properties for rotor-bearing systems. Some of these tools rely on the “linearized” version of the EOM to calculate the eigenvalues, unbalance response, or transients in these systems. In fact, industry standards mandate that rotors be precisely balanced to have safe operational characteristics. However, in some cases, the nonlinear aspect of the EOM should be considered. The purpose of this paper is to show examples of how the linear vs. nonlinear formulations differ. This paper will also show how excessive unbalance is capable of dramatically altering the behavior of the system and can produce chaotic motions associated with the “jump” phenomenon.

42 ENGINEERING↗
NASA NTRS1961

Theoretical Evaluation of the Pressures, Forces, and Moments at Hypersonic Speeds Acting on Arbitrary Bodies of Revolution Undergoing Separate and Combined Angle-of-attack and Pitching Motions

Equations based on Newtonian impact theory have been derived and a computational procedure developed with the aid of several design-type charts which enable the determination of the aerodynamic forces and moments acting on arbitrary bodies of revolution undergoing either separate or combined angle-of-attack and pitching motions. Bodies with axially increasing and decreasing cross-sectional area distributions are considered; nose shapes may be sharp, blunt, or flat faced. The analysis considers variations in angle of attack from -90 degrees to 90 degrees and allows for both positive and negative pitching rates of arbitrary magnitude. The results are also directly applicable to bodies in either separate or combined sideslip and yawing maneuvers.

Margolis, Kenneth↗
NASA NTRS1980

Solution of Euler's Equations of Motion and Eulerian Angles for near symmetric rigid bodies subject to constant moments

Analytic expressions are found for Euler's Equations of Motion and for the Eulerian Angles for both symmetric and near symmetric rigid bodies under the influence of arbitrary constant body-fixed torques. These solutions provide the body-fixed angular velocities and the attitude of the body, respectively, as functions of time. They are of special interest in applications to spinning spacecraft (such as the Galileo Spacecraft to be launched in 1984) because they include the effect of time-varying spin rate. Thus they can be applied to spin-up and spin-down maneuvers as well as to error analysis for thruster misalignments. The solutions are given for arbitrary initial conditions in terms of Fresnel, Sine and Cosine Integrals. Numerical integration of the governing differential equations has verified that the approximate analytic solutions are very accurate in many physical situations of interest.

Longuski, J. M.↗
NASA NTRS1993

Hybrid equations of motion for flexible multibody systems using quasi-coordinates

A variety of engineering systems, such as automobiles, aircraft, rotorcraft, robots, spacecraft, etc., can be modeled as flexible multibody systems. The individual flexible bodies are in general characterized by distributed parameters. In most earlier investigations they were approximated by some spatial discretization procedure, such as the classical Rayleigh-Ritz method or the finite element method. This paper presents a mathematical formulation for distributed-parameter multibody systems consisting of a set of hybrid (ordinary and partial) differential equations of motion in terms of quasi-coordinates. Moreover, the equations for the elastic motions include rotatory inertia and shear deformation effects. The hybrid set is cast in state form, thus making it suitable for control design.

Meirovitch, L.↗
DOE OSTI2023

Analytic gradients for relativistic exact-two-component equation-of-motion coupled-cluster singles and doubles method

A first implementation of analytic gradients for spinor-based relativistic equation-of-motion coupled-cluster singles and doubles method using an exact two-component Hamiltonian augmented with atomic mean-field spin–orbit integrals is reported. To demonstrate its applicability, we present calculations of equilibrium structures and harmonic vibrational frequencies for the electronic ground and excited states of the radium mono-amide molecule (RaNH 2 ) and the radium mono-methoxide molecule (RaOCH 3 ). Spin–orbit coupling is shown to quench Jahn–Teller effects in the first excited state of RaOCH 3 , resulting in a C 3v equilibrium structure. Furthermore, the calculations also show that the radium atoms in these molecules serve as efficient optical cycling centers.

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

Multireference Equation-of-Motion Driven Similarity Renormalization Group: Theoretical Foundations and Applications to Ionized States

We present a formulation and implementation of an equation-of-motion (EOM) extension of the multireference driven similarity renormalization group (MR-DSRG) formalism for ionization potentials (IP-EOM-DSRG). The IP-EOM-DSRG formalism results in a Hermitian generalized eigenvalue problem, delivering accurate ionization potentials for strongly correlated systems. The EOM step scales as O(N 5 ) with the basis set size N, allowing for efficient calculation of spectroscopic properties, such as transition energies and intensities. The IP-EOM-DSRG formalism is combined with three truncation schemes of the parent MR-DSRG theory: an iterative nonperturbative method with up to two-body excitations [MR-LDSRG(2)] and second- and third-order perturbative approximations [DSRG-MRPT2/3]. We benchmark these variants by computing (1) the vertical valence ionization potentials of a series of small molecules at both equilibrium and stretched geometries; (2) the spectroscopic constants of several low-lying electronic states of the OH, CN, N 2 + , and CO + radicals; and (3) the binding curves of low-lying electronic states of the CN radical. A comparison with experimental data and theoretical results shows that all three IP-EOM-DSRG methods accurately reproduce the vertical ionization potentials and spectroscopic constants of these systems. Notably, the DSRG-MRPT3 and MR-LDSRG(2) versions outperform several state-of-the-art multireference methods of comparable or higher cost.

Hamiltonians↗
NASA NTRS1973

A qualitative study of the complete set of solutions of the differential equation of motion of a test particle in the equatorial plane of the Kerr gravitational field

A study is made of the mathematical solution of the differential equation of motion of a test particle in the equatorial plane of the Kerr gravitational field, using S (Schwarzschild-like) coordinates. A qualitative solution of this equation leads to the conclusion that there can only be 25 different types of orbits. For each value of a, the results are presented in a master diagram for which h and e are the parameters. A master diagram divides the h, e parameter space into regions such that at each point within one of these regions the types of admissible orbits are qualitatively the same. A pictorial representation of the physical orbits in the r, phi plane is also given.

Montgomery, H. E.↗
DOE OSTI2024

Exploring the exact limits of the real-time equation-of-motion coupled cluster cumulant Green’s functions

In this paper, we analyze the properties of the recently proposed real-time equation-of-motion coupled-cluster (RT-EOM-CC) cumulant Green’s function approach [Rehr et al., J. Chem. Phys. 152, 174113 (2020)]. We specifically focus on identifying the limitations of the original time-dependent coupled cluster (TDCC) ansatz and propose an enhanced double TDCC ansatz, ensuring the exactness in the expansion limit. In addition, we introduce a practical cluster-analysis-based approach for characterizing the peaks in the computed spectral function from the RT-EOM-CC cumulant Green’s function approach, which is particularly useful for the assignments of satellite peaks when many-body effects dominate the spectra. Our preliminary numerical tests focus on reproducing, approximating, and characterizing the exact impurity Green’s function of the three-site and four-site single impurity Anderson models using the RT-EOM-CC cumulant Green’s function approach. The numerical tests allow us to have a direct comparison between the RT-EOM-CC cumulant Green’s function approach and other Green’s function approaches in the numerical exact limit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Exact relationships between the GW approximation and equation-of-motion coupled-cluster theories through the quasi-boson formalism

We describe the relationship between the GW approximation and various equation-of-motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the G0W0 approximation and the propagator theory for an electron–boson problem in a particular excitation basis. From there, we establish equivalence within the quasi-boson picture to the IP+EA-EOM unitary CC propagator. We analyze the incomplete description of screening provided by the standard similarity-transformed IP+EA-EOM-CC and the recently introduced G0W0 Tamm–Dancoff approximation. We further consider the approximate decoupling of IP and EA sectors in EOM-CC treatments and devise the analogous particle–hole decoupling approach for the G0W0 approximation. Finally, we numerically demonstrate the exact relationships and magnitude of the approximations in the calculations of a set of molecular ionization potentials and electron affinities.

Chemistry↗
DOE OSTI2022

Coupled charge and energy transfer dynamics in light harvesting complexes from a hybrid hierarchical equations of motion approach

Here, we describe a method for simulating exciton dynamics in protein–pigment complexes, including effects from charge transfer as well as fluorescence. The method combines the hierarchical equations of motion, which are used to describe quantum dynamics of excitons, and the Nakajima–Zwanzig quantum master equation, which is used to describe slower charge transfer processes. We study the charge transfer quenching in light harvesting complex II, a protein postulated to control non-photochemical quenching in many plant species. Using our hybrid approach, we find good agreement between our calculation and experimental measurements of the excitation lifetime. Furthermore, our calculations reveal that the exciton energy funnel plays an important role in determining quenching efficiency, a conclusion we expect to extend to other proteins that perform protective excitation quenching. This also highlights the need for simulation methods that properly account for the interplay of exciton dynamics and charge transfer processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗