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At least 631 records · Page 35

Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis

We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then introduce a simple and efficient formalism (which can be written as generalization of other well-known population analyses) to extract, from first principles, electrostatic multipoles for these fragments. The corresponding fragment multipoles can in this way be seen as reliable (pseudo-) observables. By applying our formalism within the code BigDFT, we show that the usage of a minimal set of in-situ optimized basis functions is of utmost importance for having at the same time a proper fragment definition and an accurate description of the electronic structure. With this approach it becomes possible to simplify the modeling of environmental fragments by a set of multipoles, without notable loss of precision in the description of the active quantum mechanical region. Furthermore, this leads to a considerable reduction of the degrees of freedom by an effective coarsegraining approach, eventually also paving the way towards efficient QM/QM and QM/MM methods coupling together different levels of accuracy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Analysis of an optimization-based atomistic-to-continuum coupling method for point defects

Here, we formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Application of a potential-based atomistic model near the defect core enables accurate simulation of the defect. Away from the core, where site energies become nearly independent of the lattice position, the method switches to a more efficient continuum model. The two models are merged by minimizing the mismatch of their states on an overlap region, subject to the atomistic and continuum force balance equations acting independently in their domains. We prove that the optimization problem is well-posed and establish error estimates.

74 ATOMIC AND MOLECULAR PHYSICS↗

An Online Joint Optimization–Estimation Architecture for Distribution Networks

Here in this article, we propose an optimal joint optimization-estimation architecture for distribution networks, which jointly solves the optimal power flow (OPF) problem and static state estimation (SE) problem through an online gradient-based feedback algorithm. The main objective is to enable a fast and timely interaction between the OPF decisions and state estimators with limited sensor measurements. First, convergence and optimality of the proposed algorithm are analytically established. Then, the proposed gradient-based algorithm is modified by introducing statistical information of the inherent estimation and linearization errors for an improved and robust performance of the online OPF decisions. Overall, the proposed method eliminates the traditional separation of operation and monitoring, where optimization and estimation usually operate at distinct layers and different time scales. Hence, it enables a computationally affordable, efficient, and robust online operational framework for distribution networks under time-varying settings.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Optimal Frequency-domain Analysis for Spacecraft Time Series: Introducing the Missing-data Multitaper Power Spectrum Estimator

While the Lomb–Scargle periodogram is foundational to astronomy, it has a significant shortcoming: the variance in the estimated power spectrum does not decrease as more data are acquired. Statisticians have a 60 yr history of developing variance-suppressing power spectrum estimators, but most are not used in astronomy because they are formulated for time series with uniform observing cadence and without seasonal or daily gaps. Here we demonstrate how to apply the missing-data multitaper power spectrum estimator to spacecraft data with uniform time intervals between observations but missing data during thruster fires or momentum dumps. The F-test for harmonic components may be applied to multitaper power spectrum estimates to identify statistically significant oscillations that would not rise above a white noise–based false alarm probability. Multitapering improves the dynamic range of the power spectrum estimate and suppresses spectral window artifacts. We show that the multitaper–F-test combination applied to Kepler observations of KIC 6102338 detects differential rotation without requiring iterative sinusoid fitting and subtraction. Significant signals reside at harmonics of both fundamental rotation frequencies and suggest an antisolar rotation profile. Next we use the missing-data multitaper power spectrum estimator to identify the oscillation modes responsible for the complex "scallop-shell" shape of the K2 light curve of EPIC 203354381. We argue that multitaper power spectrum estimators should be used for all time series with regular observing cadence.

79 ASTRONOMY AND ASTROPHYSICS↗

A simplified signal analysis technique for obtaining optimal estimates of system dynamics

A procedure is presented which provides an algorithm for the special case where the unknown system has n inputs, and n finite length realizations for each of the n input signals are available. Given an n input system and n experimental records for each input, it is shown that the optimum Wiener filter is easily computed using only the experimental data. No assumptions concerning the analytical structure of the spectral matrix are necessary.

Whitbeck, R. F.↗

Regression analysis as a design optimization tool

The optimization concepts are described in relation to an overall design process as opposed to a detailed, part-design process where the requirements are firmly stated, the optimization criteria are well established, and a design is known to be feasible. The overall design process starts with the stated requirements. Some of the design criteria are derived directly from the requirements, but others are affected by the design concept. It is these design criteria that define the performance index, or objective function, that is to be minimized within some constraints. In general, there will be multiple objectives, some mutually exclusive, with no clear statement of their relative importance. The optimization loop that is given adjusts the design variables and analyzes the resulting design, in an iterative fashion, until the objective function is minimized within the constraints. This provides a solution, but it is only the beginning. In effect, the problem definition evolves as information is derived from the results. It becomes a learning process as we determine what the physics of the system can deliver in relation to the desirable system characteristics. As with any learning process, an interactive capability is a real attriubute for investigating the many alternatives that will be suggested as learning progresses.

Perley, R.↗

Design sensitivity analysis for an aeroelastic optimization of a helicopter blade

The sensitivity of vibratory hub loads of a four-bladed hingeless rotor with respect to blade design parameters is investigated using a finite element formulation in space and time. Design parameters include nonstructural mass distribution (spanwise and chordwise), chordwise offset of center of gravity from aerodynamic center, blade bending stiffnesses (flap, lag and torsion). Hub loads selected are 4/rev vertical hub shear and 3/rev hub moment in the rotating reference frame. The sensitivity derivatives of vertical hub loads with respect to blade design parameters are compared using two approaches, finite difference scheme and analytical approach using chain rule differentiation. The analytical derivative approach developed as an integral part of response solution (finite element in time) is a powerful method for an aeroelastic optimization of a helicopter rotor.

Lim, Joon↗

Analysis and design of optimized truncated scarfed nozzles subject to external flow effects

Rao's method for computing optimum thrust nozzles is modified to study the effects of external flow on the performance of a class of exhaust nozzles. Members of this class are termed scarfed nozzles. These are two-dimensional, nonsymmetric nozzles with a flat lower wall. The lower wall (the cowl) is truncated in order to save weight. Results from a parametric investigation are presented to show the effects of the external flowfield on performance.

Shyne, Rickey J.↗

MIDAS - Mission design and analysis software for the optimization of ballistic interplanetary trajectories

A patched conic trajectory optimization program MIDAS is described that was developed to investigate a wide variety of complex ballistic heliocentric transfer trajectories. MIDAS includes the capability of optimizing trajectory event times such as departure date, arrival date, and intermediate planetary flyby dates and is able to both add and delete deep space maneuvers when dictated by the optimization process. Both powered and unpowered flyby or gravity assist trajectories of intermediate bodies can be handled and capability is included to optimize trajectories having a rendezvous with an intermediate body such as for a sample return mission. Capability is included in the optimization process to constrain launch energy and launch vehicle parking orbit parameters.

Sauer, Carl G., Jr.↗

Analysis and design of optimized truncated scarfed nozzles subject to external flow effects

Rao's method for computing optimum thrust nozzles is modified to study the effects of external flow on the performance of a class of exhaust nozzles. Members of this class are termed scarfed nozzles. These are two-dimensional, nonsymmetric nozzles with a flat lower wall. The lower wall (the cowl) is truncated in order to save weight. Results from a parametric investigation are presented to show the effects of the external flowfield on performance.

Shyne, Rickey J.↗

Hodograph analysis in aircraft trajectory optimization

An account is given of key geometrical concepts involved in the use of a hodograph as an optimal control theory resource which furnishes a framework for geometrical interpretation of the minimum principle. Attention is given to the effects of different convexity properties on the hodograph, which bear on the existence of solutions and such types of controls as chattering controls, 'bang-bang' control, and/or singular control. Illustrative aircraft trajectory optimization problems are examined in view of this use of the hodograph.

Cliff, Eugene M.↗

Description and performance analysis of a generalized optimal algorithm for aerobraking guidance

A practical real-time guidance algorithm has been developed for aerobraking vehicles which nearly minimizes the maximum heating rate, the maximum structural loads, and the post-aeropass delta V requirement for orbit insertion. The algorithm is general and reusable in the sense that a minimum of assumptions are made, thus greatly reducing the number of parameters that must be determined prior to a given mission. A particularly interesting feature is that in-plane guidance performance is tuned by adjusting one mission-dependent, the bank margin; similarly, the out-of-plane guidance performance is tuned by adjusting a plane controller time constant. Other features of the algorithm are simplicity, efficiency and ease of use. The trimmed vehicle with bank angle modulation as the method of trajectory control. Performance of this guidance algorithm is examined by its use in an aerobraking testbed program. The performance inquiry extends to a wide range of entry speeds covering a number of potential mission applications. Favorable results have been obtained with a minimum of development effort, and directions for improvement of performance are indicated.

Evans, Steven W.↗

Error Analysis and Selection of Optimal Excitation Parameters for the Sensing of CO2 and O2 from Space for ASCENDS Applications

Simulation studies to optimize sensing of CO2 and O2 from space are described. Uncertainties in line-by-line calculations unaccounted for in previous studies identified. Multivariate methods are employed for measurement wavelengths selection. The Active Sensing of CO2 Emissions over Nights, Days, and Seasons (ASCENDS) recommended by NRC Decadal Survey has a stringent accuracy requirements of 0.5% or better in XCO2 retrievals. NASA LaRC and its partners are investigating the use of the 1.57 m band of CO2 and the 1.26-1.27 m band of oxygen for XCO2 measurements. As part of these efforts, we are carrying out simulation studies using a lidar modeling framework being developed at NASA LaRC to predict the performance of our proposed ASCENDS mission implementation [1]. Our study is aimed at predicting the sources and magnitudes of errors anticipated in XCO2 retrievals for further error minimization through the selection of optimum excitation parameters and development of better retrieval methods.

Pliutau, Denis↗