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At least 199 records · Page 11

Challenging the Curse of Dimensionality in Multidimensional Numerical Integration by Using a Low-Rank Tensor-Train Format

Numerical integration is a basic step in the implementation of more complex numerical algorithms suitable, for example, to solve ordinary and partial differential equations. The straightforward extension of a one-dimensional integration rule to a multidimensional grid by the tensor product of the spatial directions is deemed to be practically infeasible beyond a relatively small number of dimensions, e.g., three or four. In fact, the computational burden in terms of storage and floating point operations scales exponentially with the number of dimensions. This phenomenon is known as the curse of dimensionality and motivated the development of alternative methods such as the Monte Carlo method. The tensor product approach can be very effective for high-dimensional numerical integration if we can resort to an accurate low-rank tensor-train representation of the integrand function. In this work, we discuss this approach and present numerical evidence showing that it is very competitive with the Monte Carlo method in terms of accuracy and computational costs up to several hundredths of dimensions if the integrand function is regular enough and a sufficiently accurate low-rank approximation is available.

97 MATHEMATICS AND COMPUTING↗

Exponential vs Gaussian Correlation Functions in the Characterization of Block Copolymer Grain Structure by Depolarized Light Scattering

Block copolymer (BCP) grain structure affects the mechanical, optical, and electrical properties of BCP materials, making the accurate characterization of this grain structure an important goal. In this study, improved BCP grain parameters were obtained by employing an exponentially decaying correlation function within the ellipsoidal grain model, instead of the Gaussian correlation function that was used in previous work. The exponential correlation function provides a better fit to the experimental depolarized light scattering data, which outweighs the disadvantage that it requires numerical integration to obtain the model scattered intensity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An analytic method to account for drag in the Vinti Satellite theory

To retain separability in the Vinti theory of earth satellite motion when a nonconservative force such as air drag is considered, a set of variational equations for the orbital elements are introduced, and expressed as functions of the transverse, radial, and normal components of the nonconservative forces acting on the system. In this approach, the Hamiltonian is preserved in form, and remains the total energy, but the initial or boundary conditions and hence the Jacobi constants of the motion advance with time through the variational equations. In particular, the atmospheric density profile is written as a fitted exponential function of the eccentric anomaly, which adheres to tabular data at all altitudes and simultaneously reduced the variational equations to indefinite integrals with closed form evaluations. The values of the limits for any arbitrary time interval are obtained from the Vinti program.

Watson, J. S.↗

An analytic method to account for drag in the Vinti satellite theory

A quadrature algorithm is presented which employs analytical expressions for the variations of satellite orbital elements caused by air drag. The Hamiltonian is formally preserved and the Jacobi constants of the motion are advanced with time through the variational equations. The atmospheric density profile is written as a fitted exponential function of the eccentric anomaly, which adheres to tabulated data at all altitudes and simultaneously reduces the variational equations to definite integrals with closed form evaluations, whose limits are in terms of the eccentric anomaly. Results are given for two intense air drag satellites and indicate that the satellite ephemerides produced by this method in conjunction with the Vinti program are of very high accuracy.

Watson, J. S.↗

Analytic theory of orbit contraction due to atmospheric drag

Theory of space vehicle flight in near vacuum and in a planetary atmosphere is unified for the case of a spherically symmetric atmosphere with exponential variation of density with height. Dimensionless equations of motion are established that bridge the gap between satellite theory and entry theory. Integration is done by Poincare's method of perturbations. Solutions for the dimensionless semimajor axis are numerically obtained.

Vinh, N. X.↗

The Emergence and Impact of Intelligent Machines

The following issues are addressed in this essay: a) Models of Technology Trends: A discussion of why nanotechnology and related advanced technologies are inevitable. The underlying technologies are deeply integrated into our society and are advancing on many diverse fronts; and b) The Economic Imperatives of the Law of Accelerating Returns: The exponential advance of technology, including the accelerating miniaturization of technology, is driven by economic imperative, and, in turn, has a pervasive impact on the economy.

Kurzweil, Raymond↗

Hidden Statistics Approach to Quantum Simulations

Recent advances in quantum information theory have inspired an explosion of interest in new quantum algorithms for solving hard computational (quantum and non-quantum) problems. The basic principle of quantum computation is that the quantum properties can be used to represent structure data, and that quantum mechanisms can be devised and built to perform operations with this data. Three basic non-classical properties of quantum mechanics superposition, entanglement, and direct-product decomposability were main reasons for optimism about capabilities of quantum computers that promised simultaneous processing of large massifs of highly correlated data. Unfortunately, these advantages of quantum mechanics came with a high price. One major problem is keeping the components of the computer in a coherent state, as the slightest interaction with the external world would cause the system to decohere. That is why the hardware implementation of a quantum computer is still unsolved. The basic idea of this work is to create a new kind of dynamical system that would preserve the main three properties of quantum physics superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods. In other words, such a system would reinforce the advantages and minimize limitations of both quantum and classical aspects. Based upon a concept of hidden statistics, a new kind of dynamical system for simulation of Schroedinger equation is proposed. The system represents a modified Madelung version of Schroedinger equation. It preserves superposition, entanglement, and direct-product decomposability while allowing one to measure its state variables using classical methods. Such an optimal combination of characteristics is a perfect match for simulating quantum systems. The model includes a transitional component of quantum potential (that has been overlooked in previous treatment of the Madelung equation). The role of the transitional potential is to provide a jump from a deterministic state to a random state with prescribed probability density. This jump is triggered by blowup instability due to violation of Lipschitz condition generated by the quantum potential. As a result, the dynamics attains quantum properties on a classical scale. The model can be implemented physically as an analog VLSI-based (very-large-scale integration-based) computer, or numerically on a digital computer. This work opens a way of developing fundamentally new algorithms for quantum simulations of exponentially complex problems that expand NASA capabilities in conducting space activities. It has been illustrated that the complexity of simulations of particle interaction can be reduced from an exponential one to a polynomial one.

Zak, Michail↗

The rate of microtubule breaking increases exponentially with curvature

Microtubules, cylindrical assemblies of tubulin proteins with a 25 nm diameter and micrometer lengths, are a central part of the cytoskeleton and also serve as building blocks for nanobiodevices. Microtubule breaking can result from the activity of severing enzymes and mechanical stress. Breaking can lead to a loss of structural integrity, or an increase in the numbers of microtubules. We observed breaking of taxol-stabilized microtubules in a gliding motility assay where microtubules are propelled by surface-adhered kinesin-1 motor proteins. We find that over 95% of all breaking events are associated with the strong bending following pinning events (where the leading tip of the microtubule becomes stuck). Furthermore, the breaking rate increased exponentially with increasing curvature. These observations are explained by a model accounting for the complex mechanochemistry of a microtubule. The presence of severing enzymes is not required to observe breaking at rates comparable to those measured previously in cells.

42 ENGINEERING↗

Integrating AI Data Centers with the Power Grid

The rapid expansion of artificial intelligence (AI) has triggered an unprecedented surge in electricity demand, with US data center energy use projected to double or triple 2023 levels by 2028. This exponential growth places strain on grid infrastructure, which can hinder timely construction of desired computing capacity. To bridge this supply-demand gap, utilities and AI developers are increasingly turning to demand flexibility, a strategy that incentivizes shifting or reducing power use during peak periods of grid stress. Data centers are uniquely equipped for flexible operations due to their digital workloads, built-in redundancy, and onsite energy assets. This article outlines four primary mechanisms to enable data center flexibility: computational load flexibility (shifting tasks temporally or geographically), flexible use of core facility infrastructure adjustments, energy storage utilization, and onsite electricity generation. To encourage adoption, utilities are deploying new tariff designs, including voluntary interruptible service riders, mandated flexibility requirements, and streamlined interconnection processes for flexible loads. For the highly capitalized and rapidly growing AI industry, the primary motivators for embracing these strategies are expediting facility interconnection, satisfying emerging regulatory mandates, and mitigating community resistance. While demand flexibility cannot substitute the long-term need for new bulk power generation, it serves as an essential, immediate solution for enabling near-term deployment. By transforming data centers from grid stressors into stabilizing assets, flexible operations can ensure reliable grid integration, ease market pressures, and support a resilient power system.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A time-parallel multiple-shooting method for large-scale quantum optimal control

Quantum optimal control plays a crucial role in quantum computing by providing the interface between compiler and hardware. Solving the optimal control problem is particularly challenging for multi-qubit gates, due to the exponential growth in computational complexity with the system's dimensionality and the deterioration of optimization convergence. To ameliorate the computational complexity of time-integration, this paper introduces a multiple-shooting approach in which the time domain is divided into multiple windows and the intermediate states at window boundaries are treated as additional optimization variables. Further, this enables parallel computation of state evolution across time-windows, significantly accelerating objective function and gradient evaluations. Since the initial state matrix in each window is only guaranteed to be unitary upon convergence of the optimization algorithm, the conventional gate trace infidelity is replaced by a generalized infidelity that is convex for non-unitary state matrices. Continuity of the state across window boundaries is enforced by equality constraints. A quadratic penalty optimization method is used to solve the constrained optimal control problem, and an efficient adjoint technique is employed to calculate the gradients in each iteration. We demonstrate the effectiveness of the proposed method through numerical experiments on quantum Fourier transform gates in systems with 2, 3, and 4 qubits, noting a speedup of 80x for evaluating the gradient in the 4-qubit case, highlighting the method's potential for optimizing control pulses in multi-qubit quantum systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

High-Accuracy Mesh-Free Quadrature for Trimmed Parametric Surfaces and Volumes

This work presents a high-accuracy, mesh-free, generalized Stokes theorem-based numerical quadrature scheme for integrating functions over trimmed parametric surfaces and volumes. The algorithm relies on two fundamental steps: (1) We iteratively reduce the dimensionality of integration using the generalized Stokes theorem to line integrals over trimming curves, and (2) we employ numerical antidifferentiation in the generalized Stokes theorem using high-order quadrature rules. Additionally, the scheme achieves exponential convergence up to trimming curve approximation error and has applications to computation of geometric moments, immersogeometric analysis, conservative field transfer between high-order curvilinear meshes, and initialization of multi-material simulations. We compare the quadrature scheme to commonly-used quadrature schemes in the literature and show that our scheme is much more efficient in terms of number of quadrature points used. We provide an open-source implementation of the scheme in MATLAB as part of QuaHOG, a software package for Quadrature of High-Order Geometries.

97 MATHEMATICS AND COMPUTING↗

Spectral scheme for atomic structure calculations in density functional theory

In this study, we present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $\mathcal{O}$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number Ζ = 1 to 83.

74 ATOMIC AND MOLECULAR PHYSICS↗

Mitigating Green's function Monte Carlo signal-to-noise problems using contour deformations

The Green's function Monte Carlo (GFMC) method provides accurate solutions to the nuclear many-body problem and predicts properties of light nuclei starting from realistic two- and three-body interactions. Controlling the GFMC fermion sign problem is crucial, as the signal-to-noise ratio decreases exponentially with imaginary time, requiring significant computing resources. Inspired by similar scenarios in lattice quantum field theory and spin systems, in this work, we employ integration contour deformations to improve the GFMC signal-to-noise ratio. Machine learning techniques are used to select optimal contours with minimal variance from parametrized families of deformations. As a proof of principle, we consider the deuteron binding energies and Euclidean density response functions. Here, we only observe mild signal-to-noise improvement for the binding energy case. On the other hand, we achieve an order of magnitude reduction of the variance for Euclidean density response functions, paving the way for computing electron- and neutrino-nucleus cross sections of larger nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Particle-number distribution in large fluctuations at the tip of branching random walks

Here, we investigate properties of the particle distribution near the tip of one-dimensional branching random walks at large times t , focusing on unusual realizations in which the rightmost lead particle is very far ahead of its expected position, but still within a distance smaller than the diffusion radius ~$\sqrt{t}$. Our approach consists in a study of the generating function $G_{Δx}(λ) = Σ_n$ ${λ^n}p_n(Δx)$ for the probabilities $p_n(Δx)$ of observing $\textit{n}$ particles in an interval of given size $Δ\textit{x}$ from the lead particle to its left, fixing the position of the latter. This generating function can be expressed with the help of functions solving the Fisher-Kolmogorov-Petrovsky-Piscounov (FKPP) equation with suitable initial conditions. In the infinite-time and large-$Δ\textit{x}$ limits, we find that the mean number of particles in the interval grows exponentially with $Δ\textit{x}$, and that the generating function obeys a nontrivial scaling law, depending on $Δ\textit{x}$ and λ through the combined variable $[Δx — f(λ)]^3 / Δx^2$, where $\textit{f}$(λ) ≡ – ln(1 – λ) – ln [– ln(1 – λ)]. From this property, one may conjecture that the growth of the typical particle number with the size of the interval is slower than exponential, but, surprisingly enough, only by a subleading factor at large Δ$\textit{x}$. The scaling we argue is consistent with results from a numerical integration of the FKPP equation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Mitigating Green's function Monte Carlo signal-to-noise problems using contour deformations

The Green's function Monte Carlo (GFMC) method provides accurate solutions to the nuclear many-body problem and predicts properties of light nuclei starting from realistic two- and three-body interactions. Controlling the GFMC fermion-sign problem is crucial, as the signal-to-noise ratio decreases exponentially with Euclidean time, requiring significant computing resources. Inspired by similar scenarios in lattice quantum field theory and spin systems, in this work, we employ integration contour deformations to improve the GFMC signal-to-noise ratio. Machine learning techniques are used to select optimal contours with minimal variance from parameterized families of deformations. As a proof of principle, we consider the deuteron binding energies and Euclidean density response functions. We only observe mild signal-to-noise improvement for the binding energy case. On the other hand, we achieve an order of magnitude reduction of the variance for Euclidean density response functions, paving the way for computing electron- and neutrino-nucleus cross-sections of larger nuclei.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Bootstrapping Multi-Agent Unmanned Aerial Vehicle (UAV) System Integration Using Ground-Based Assets: Lessons Learned

The highly dynamic nature of UAVs imposes significant challenges when conducting initial testing ranging from safety risks posed by high-capacity lithium batteries and spinning propellers to rigorous timing demands on controllers and the consequences of failures mid-air. Flight testing of a single vehicle is time and labor intensive due to these challenges and more, and the complexity increases exponentially with the number of vehicles. While simulations and hardware-in-the-loop bench testing can provide adequate environments for preliminary validation, differences in system deployment architecture, software interfaces, and hardware infrastructure between simulation and a fleet of real UAVs create a sizable gap that must be navigated carefully during system integration. In support of the Autonomy Teaming and TRAjectories for Complex Trusted Operational Reliability (ATTRACTOR) project, which had the goal of establishing a basis of certification of trust and trustworthiness in multi-agent autonomous systems, this gap was tackled from two directions. First, a novel mixed-reality simulation environment was engineered to blur the transition from simulation to flight hardware. Second, a fleet of Unmanned Surface Vehicles (USVs) was developed as a test and evaluation platform that more closely represented the final aerial fleet while eliminating many of the risks associated with air vehicles. This paper delves into the second element, analyzing the efficacy of the USV platform in performing system integration testing for the UAV system. In this paper we present the USV fleet and its role in reducing the aforementioned gaps in deployment architecture, software interfaces, and hardware infrastructure when moving from simulation to flight. An overview of the hardware and software onboard the vehicles will be provided along with supporting infrastructure. The system integration process will be documented including results in supporting both the overarching design reference mission (DRM) of ATTRACTOR and individual research efforts conducted during the project. Finally, we will discuss some of the practical lessons learned regarding the testing, deployment, and operation of multi-agent autonomous systems.

Matthew P Vaughan↗

Million-scale data integrated deep neural network for phonon properties of heuslers spanning the periodic table

Existing machine learning potentials for predicting phonon properties of crystals are typically limited on a material-to-material basis, primarily due to the exponential scaling of model complexity with the number of atomic species. We address this bottleneck with the developed Elemental Spatial Density Neural Network Force Field, namely Elemental-SDNNFF. The effectiveness and precision of our Elemental-SDNNFF approach are demonstrated on 11,866 full, half, and quaternary Heusler structures spanning 55 elements in the periodic table by prediction of complete phonon properties. Self-improvement schemes including active learning and data augmentation techniques provide an abundant 9.4 million atomic data for training. Deep insight into predicted ultralow lattice thermal conductivity (<1 Wm –1 K –1 ) of 774 Heusler structures is gained by p–d orbital hybridization analysis. Additionally, a class of two-band charge-2 Weyl points, referred to as “double Weyl points”, are found in 68% and 87% of 1662 half and 1550 quaternary Heuslers, respectively.

36 MATERIALS SCIENCE↗

Laser-driven ion and electron acceleration from near-critical density gas targets: Towards high-repetition rate operation in the 1 PW, sub-100 fs laser interaction regime

Ion acceleration from gaseous targets driven by relativistic-intensity lasers was demonstrated as early as the late 1990s, yet most of the experiments conducted to date have involved picosecond-duration, Nd:glass lasers operating at low repetition rate. Here, we present measurements on the interaction of ultraintense ( ≈ 10 20 W cm − 2 , 1 PW ) , ultrashort ( ≈ 70 fs ) Ti:Sa laser pulses with near-critical ( ≈ 10 20 cm − 3 ) helium gas jets, a debris-free targetry with the potential for future compatibility with high ( ≈ 1 Hz ) repetition rate operation. We provide evidence of α particles being forward accelerated up to ≈ 2.7 − MeV energy with a total flux of ≈ 10 11 sr − 1 as integrated over > 0.1 − MeV energies and detected within a 0.5 − mrad solid angle. We also report on on-axis emission of relativistic electrons with an exponentially decaying spectrum characterized by a ≈ 10 − MeV slope, i.e., five times larger than the standard ponderomotive scaling. The total charge of these electrons with energy above 2 MeV is estimated to be of ≈ 1 nC , corresponding to ≈ 0.1 % of the laser drive energy. In addition, we observe the formation of a plasma channel, extending longitudinally across the gas density maximum and expanding radially with time. These results are well captured by large-scale particle-in-cell simulations, which reveal that the detected fast ions most likely originate from reflection off the rapidly expanding channel walls. The latter process is predicted to yield ion energies in the MeV range, which compare well with the measurements. Finally, direct laser acceleration is shown to be the dominant mechanism behind the observed electron energization. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗