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At least 775 records · Page 43

Rao-Blackwellization for Adaptive Gaussian Sum Nonlinear Model Propagation

When dealing with imperfect data and general models of dynamic systems, the best estimate is always sought in the presence of uncertainty or unknown parameters. In many cases, as the first attempt, the Extended Kalman filter (EKF) provides sufficient solutions to handling issues arising from nonlinear and non-Gaussian estimation problems. But these issues may lead unacceptable performance and even divergence. In order to accurately capture the nonlinearities of most real-world dynamic systems, advanced filtering methods have been created to reduce filter divergence while enhancing performance. Approaches, such as Gaussian sum filtering, grid based Bayesian methods and particle filters are well-known examples of advanced methods used to represent and recursively reproduce an approximation to the state probability density function (pdf). Some of these filtering methods were conceptually developed years before their widespread uses were realized. Advanced nonlinear filtering methods currently benefit from the computing advancements in computational speeds, memory, and parallel processing. Grid based methods, multiple-model approaches and Gaussian sum filtering are numerical solutions that take advantage of different state coordinates or multiple-model methods that reduced the amount of approximations used. Choosing an efficient grid is very difficult for multi-dimensional state spaces, and oftentimes expensive computations must be done at each point. For the original Gaussian sum filter, a weighted sum of Gaussian density functions approximates the pdf but suffers at the update step for the individual component weight selections. In order to improve upon the original Gaussian sum filter, Ref. [2] introduces a weight update approach at the filter propagation stage instead of the measurement update stage. This weight update is performed by minimizing the integral square difference between the true forecast pdf and its Gaussian sum approximation. By adaptively updating each component weight during the nonlinear propagation stage an approximation of the true pdf can be successfully reconstructed. Particle filtering (PF) methods have gained popularity recently for solving nonlinear estimation problems due to their straightforward approach and the processing capabilities mentioned above. The basic concept behind PF is to represent any pdf as a set of random samples. As the number of samples increases, they will theoretically converge to the exact, equivalent representation of the desired pdf. When the estimated qth moment is needed, the samples are used for its construction allowing further analysis of the pdf characteristics. However, filter performance deteriorates as the dimension of the state vector increases. To overcome this problem Ref. [5] applies a marginalization technique for PF methods, decreasing complexity of the system to one linear and another nonlinear state estimation problem. The marginalization theory was originally developed by Rao and Blackwell independently. According to Ref. [6] it improves any given estimator under every convex loss function. The improvement comes from calculating a conditional expected value, often involving integrating out a supportive statistic. In other words, Rao-Blackwellization allows for smaller but separate computations to be carried out while reaching the main objective of the estimator. In the case of improving an estimator's variance, any supporting statistic can be removed and its variance determined. Next, any other information that dependents on the supporting statistic is found along with its respective variance. A new approach is developed here by utilizing the strengths of the adaptive Gaussian sum propagation in Ref. [2] and a marginalization approach used for PF methods found in Ref. [7]. In the following sections a modified filtering approach is presented based on a special state-space model within nonlinear systems to reduce the dimensionality of the optimization problem in Ref. [2]. First, the adaptive Gaussian sum propagation is explained and then the new marginalized adaptive Gaussian sum propagation is derived. Finally, an example simulation is presented.

state estimation↗

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn–Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In particular, we employ a cubic-scaling formalism based on density functional perturbation theory that circumvents the calculation of the response function matrix, instead relying on the ability to compute its product with a vector through the solution of the associated Sternheimer linear systems. We develop a large-scale parallel implementation of this formalism using the subspace iteration method in conjunction with the spectral quadrature method while employing the Kronecker product-based method for the application of the Coulomb operator and the conjugate orthogonal conjugate gradient method for the solution of the linear systems. We demonstrate convergence with respect to key parameters and verify the method’s accuracy by comparing with plane-wave results. We show that the framework achieves good strong scaling to many thousands of processors, reducing the time to solution for a lithium hydride system with 128 electrons to around 150 s on 4608 processors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Predictive Power of Exact Constraints and Appropriate Norms in Density Functional Theory

Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin densities of real interacting electrons in a static external potential. In practice, the exact density functional for the exchange-correlation (xc) energy must be approximated in a computationally efficient way. About 20 mathematical properties of the exact xc functional are known. In this work, we review and discuss these known constraints on the xc energy and hole. By analyzing a sequence of increasingly sophisticated density functional approximations (DFAs), we argue that (a) the satisfaction of more exact constraints and appropriate norms makes a functional more predictive over the immense space of many-electron systems and (b) fitting to bonded systems yields an interpolative DFA that may not extrapolate well to systems unlike those in the fitting set. We discuss both how the class of well-described systems has grown along with constraint satisfaction and the possibilities for future functional development.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

On Coarse Grid Correction Methods in Krylov Subspaces

Two approaches using coarse grid correction in the course of a certain Krylov iterative process are presented. The aim of the correction is to accelerate the iterations. These approaches are based on an approximation of the function sought for by simple basis functions having finite supports. Additional acceleration can be achieved if the iterative process is restarted and the approximate solution is refined. In this case, the resulting process turns out to be a two-level preconditioned method. The influence of different parameters of the iterative process on its convergence is demonstrated by numerical results.

97 MATHEMATICS AND COMPUTING↗

Role of electron correlation on the adenine dimer interaction for non-equilibrium geometries: a benchmark Quantum Monte Carlo study

The accurate description of non-covalent interactions is critical for understanding the structure, dynamics, and eventual function of biomolecules. The adenine dimer serves as a benchmark system for computational methods due to its role in nucleic acid structures and its rich conformational landscape. In this study, we employ benchmark diffusion quantum Monte Carlo (DMC) methods to investigate the relative energies and role of electron correlation on a set of adenine dimer conformations generated via a search of the potential energy landscape using the global optimizer algorithm. Relative DMC energies are compared against a wide range of density functional theory (DFT) approximation results. We find that although most of the DFT functionals perform well for low-energy structures, their accuracy varies significantly for higher-energy conformations, including stacked and T-shaped structures. A large fraction of the variation is due to the treatment of the van der Waals interaction. BLYP, B3LYP, and PBE0 significantly improve with added D4 dispersion, while the recent r2SCAN-D4 and ωB97M-V functionals show the least scatter and closest agreement with the DMC. These findings highlight the delicate nature of these interactions in biomolecular systems and provide guidance for simulations of their structure and dynamics and for the development of machine learned interatomic potentials.

Washburn, Laurel [ORNL] (ORCID:0000000324179335)↗

Symbolic Laplace transforms of special functions

A MACSYMA implementation of the Laplace transform for special functions is described. The generalized hypergeometric functions are used as a basis for the representation of approximately fifty special functions. Only a relatively small number of formulas that generally involve generalized hypergeometric functions are utilized for the integration stage. A sample of actual examples and their timing is provided.

Avgoustis, Y.↗

Reporting Recommended Patch Density from Vehicle Panel Vibration Convergence Studies using both DAF and TBL Fits of the Spatial Correlation Function

Using the patch method to represent the continuous spatial correlation function of a phased pressure field over a structural surface is an approximation. The approximation approaches the continuous function as patches become smaller. Plotting comparisons of the approximation vs the continuous function may provide insight revealing: (1) For what patch size/density should the approximation be very good? (2) What the approximation looks like when it begins to break down? (3) What the approximation looks like when the patch size is grossly too large. Following these observations with a convergence study using one FEM may allow us to see the importance of patch density. We may develop insights that help us to predict sufficient patch density to provide adequate convergence for the intended purpose frequency range of interest

Smith, Andrew M.↗

Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo

We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc{sub 2}O{sub 3}, Y{sub 2}O{sub 3}, and La{sub 2}O{sub 3}. The aim of our calculations is to systematically quantify the accuracy of the DMC method to study this type of metal oxides. The DMC results were compared with local, semi-local, and hybrid Density Functional Theory (DFT) approximations as well as with experimental measurements. The DMC method yields cohesive energies for these oxides with a mean absolute deviation from experimental measurements of 0.18(2) eV, while with local, semi-local, and hybrid DFT approximations, the deviation is 3.06, 0.94, and 1.23 eV, respectively. For lattice constants, the mean absolute deviations in DMC, local, semi-local, and hybrid DFT approximations are 0.017(1), 0.07, 0.05, and 0.04 Å, respectively. DMC is a highly accurate method, outperforming the DFT approximations in describing the cohesive energies and structural parameters of these binary oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modified Steklov Functions and Numerical Differentiation Formulas

We consider an approximation method based on Steklov functions of the first and second order. We obtain estimates for the norms in the space C of continuous periodic functions and clarify how they connect with numerical differentiation formulas.

97 MATHEMATICS AND COMPUTING↗

Analytical Approximations for Beamstrahlung at Very High Energy Electron-Positron Colliders

Among the many effects that occur in beam-beam electron-positron collisions at TeV energies, emission of hard synchrotron radiation, or beamstrahlung, has special importance. Beamstrahlung determines the energy spectrum of the most energetic electrons, positrons, and photons and supplies the initial condition for the calculation of all other QED processes. In this paper, we show that the description of beamstrahlung simplifies in the limit of large quantum parameter $Υ$, which is realized in 10 TeV collider designs. The beamstrahlung spectra for electrons and photons are given in terms of universal functions. We supply approximations to these functions that will be useful for more general studies of the beam-beam interaction at very high energies.

Accelerator Physics (physics.acc-ph)↗

Efficient approximation concepts using second order information

The application of second derivative information for solving structural optimization problems is considered. In the present method, rather than building approximate nonlinear forms for the objective function and constraints, only linear approximations are used. A separable quadratic approximation of the Lagrangian function is included in the subproblem statement. The method has been successfully used for simple problems that can be solved in closed form, in addition to the sizing optimization of trusses, and it is shown to converge faster than the convex linearization method or the method of moving asymptotes.

Fleury, Claude↗

Thermal hybrid exchange-correlation density functional for improving the description of warm dense matter

Finite-temperature density functional theory (FT-DFT) has become a standard tool for first principles calculations of the properties of warm dense matter (WDM) relevant to high-energy density physics (HEDP) applications. In this work we introduce theoretical grounds of thermal hybrid exchange-correlation (XC) functionals within the generalized Mermin-Kohn-Sham scheme for an improved description of WDM. Building on the previously developed KSDT (Karasiev-Sjostrom-Dufty-Trickey) [Karasiev et al., Phys. Rev. Lett. 112, 076403 (2014)] local density approximation (LDA) and the KDT16 (Karasiev-Dufty-Trickey 2016) [Karasiev et al., Phys. Rev. Lett. 120, 076402 (2018)] generalized-gradient approximation (GGA) XC free-energy density functionals, we construct a new thermal hybrid XC functional, referred to here as KDT0. The KDT0 model at low temperature reduces to the popular ground-state PBE0 hybrid due to properties of the used KDT16 density functional approximation. Application to static calculations of electronic band gap and band structure at a wide range of temperatures for various systems of interest to HEDP show that KDT0 provides a significant improvement to the lower LDA and GGA rung XC functionals and to the ground-state PBE0 hybrid.

36 MATERIALS SCIENCE↗

Ab initio electronic structure of quasi-two-dimensional materials: A “native” Gaussian–plane wave approach

Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a periodicity in the third direction (perpendicular to the layer) is completely artificial and may lead in some cases to spurious results and to difficulties in treating the action of external fields. In this paper we develop a new approach, which is “native” to quasi-2D materials, making use of basis function that are periodic in the plane, but atomic-like in the perpendicular direction. We show how some of the basic tools of ab initio electronic structure theory — density functional theory, GW approximation and Bethe-Salpeter equation — are implemented in the new basis. We argue that the new approach will be preferable to the conventional one in treating the peculiarities of layered materials, including the long range of the unscreened Coulomb interaction in insulators, and the effects of strain, corrugations, and external fields.

Trevisanutto, Paolo E.↗

Study of the Electronic Structure, Magnetic and Elastic Properties and Half-Metallic Stability on Variation of Lattice Constants for CoFeCrZ (Z = P, As, Sb) Heusler Alloys

Structural, elastic, magnetic and electronic properties of CoFeCrZ (Z = P, As, Sb) Heusler alloys in their YI-type structure have been computed by density functional theory-based WIEN2k code within generalized gradient approximation for exchange correlation functions. Values of formation energy and elastic constants verify the stability of these alloys. True half metallic ferromagnetic behaviour with 100% spin polarization and good band gap in the minority spin are obtained for all the alloys. Magnetic moment of these alloys is 4.00 μ{sub B}, which matches well with the value predicted from Slater-Pauling rule. Half-metallicity is maintained over a wide range of lattice constants making these alloys promising for spintronics device applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Space transportation vehicle design evaluation using saturated designs

An important objective in the preliminary design and evaluation of space transportation vehicles is to find the best values of design variables that optimize the performance characteristic (e.g. dry weight). For a given configuration, the vehicle performance can be determined by the use of complex sizing and performance evaluation computer programs. These complex computer programs utilize iterative algorithms and they are generally too expensive and/or difficult to use directly in multidisciplinary design optimization. An alternative is to use response surface methodology (RSM) and obtain quadratic polynomial approximations to the functional relationships between performance characteristics and design variables. In RSM, these approximation models are then used to determine optimum design parameter values and for rapid sensitivity studies. Constructing a second-order model requires that 'n' design parameters be studied at least at 3 levels (values) so that the coefficients in the model can be estimated. There, 3(n) factorial experiments (point designs or observations) may be necessary. For small values of 'n' such as two or three, this design works well. However, when a large number of design parameters are under study, the number of design points required for a full-factorial design may become excessive. Fortunately, these quadratic polynomial approximations can be obtained by selecting an efficient design matrix using central composite designs (CCD) from design of experiments theory. Each unique point design from the CCD matrix is then conducted using computerized analysis tools (e.g. POST, CONSIZ, etc.). In the next step, least squares regression analysis is used to calculate the quadratic polynomial coefficients from the data. However, in some multidisciplinary applications involving a large number of design variables and several disciplines, the computerized performance synthesis programs may get too time consuming and expensive to run even with the use of efficient central composite designs. In such cases, it may be preferable to keep the number of design points to an absolute minimum and trade some model accuracy with cost. For this purpose, another class of experimental designs, called saturated D-optimal designs may be utilized for generating a matrix of vehicle designs. A design is called saturated when the number of design points is exactly equal to the number of terms in the model to be fitted. As a result, saturated designs require the absolute minimum number of design points ((n+1)(n+2)/s) to estimate the quadratic polynomial model coefficients. Saturated designs can be generated using the D-optimality criterion. A good saturated design should give rise to least squares estimates with minimum generalized variance.

Unal, Resit↗

THE MIRA–TITAN UNIVERSE: PRECISION PREDICTIONS FOR DARK ENERGY SURVEYS

Large-scale simulations of cosmic structure formation play an important role in interpreting cosmological observations at high precision. The simulations must cover a parameter range beyond the standard six cosmological parameters and need to be run at high mass and force resolution. A key simulation-based task is the generation of accurate theoretical predictions for observables using a finite number of simulation runs, via the method of emulation. Using a new sampling technique, we explore an eight-dimensional parameter space including massive neutrinos and a variable equation of state of dark energy. We construct trial emulators using two surrogate models (the linear power spectrum and an approximate halo mass function). The new sampling method allows us to build precision emulators from just 26 cosmological models and to systematically increase the emulator accuracy by adding new sets of simulations in a prescribed way. Emulator fidelity can now be continuously improved as new observational data sets become available and higher accuracy is required. Finally, using one ΛCDM cosmology as an example, we study the demands imposed on a simulation campaign to achieve the required statistics and accuracy when building emulators for investigations of dark energy.

79 ASTRONOMY AND ASTROPHYSICS↗