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At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A new moment-based general-relativistic neutrino-radiation transport code: Methods and first applications to neutron star mergers

ABSTRACT We present a new moment-based energy-integrated neutrino transport code for neutron star merger simulations in general relativity. In the merger context, ours is the first code to include Doppler effects at all orders in υ/c, retaining all non-linear neutrino–matter coupling terms. The code is validated with a stringent series of tests. We show that the inclusion of full neutrino–matter coupling terms is necessary to correctly capture the trapping of neutrinos in relativistically moving media, such as in differentially rotating merger remnants. We perform preliminary simulations proving the robustness of the scheme in simulating ab-initio mergers to black hole collapse and long-term neutron star remnants up to ${\sim }70\,$ ms. The latter is the longest dynamical space-time, 3D, general relativistic simulations with full neutrino transport to date. We compare results obtained at different resolutions and using two different closures for the moment scheme. We do not find evidences of significant out-of-thermodynamic equilibrium effects, such as bulk viscosity, on the post-merger dynamics or gravitational wave emission. Neutrino luminosities and average energies are in good agreement with theory expectations and previous simulations by other groups using similar schemes. We compare dynamical and early wind ejecta properties obtained with M1 and with our older neutrino treatment. We find that the M1 results have systematically larger proton fractions. However, the differences in the nucleosynthesis yields are modest. This work sets the basis for future detailed studies spanning a wider set of neutrino reactions, binaries, and equations of state.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1974

Station locations

The extended process of providing station location estimates for use in orbit determination at launch and during the course of the mission, is outlined. Station location sets provided for Mariner Mars 1971 navigation support are given. Data cover set construction, basis for construction, and a comparison of estimated sets with final sets.

Mottinger, N. A.↗
DOE OSTI2025

Comparing quantum annealing and spiking neuromorphic computing for sampling binary sparse coding QUBO problems

We consider the problem of computing a sparse binary representation of an image. Given an image and an overcomplete, non-orthonormal basis, we aim to find a sparse binary vector indicating the minimal set of basis vectors that when added together best reconstruct the given input. We formulate this problem with an L 2 loss on the reconstruction error, and an L 0 loss on the binary vector enforcing sparsity. First, we solve the sparse representation QUBOs by solving them both on a D-Wave quantum annealer with Pegasus chip connectivity, as well as on the Intel Loihi 2 spiking neuromorphic processor using a stochastic Non-equilibrium Boltzmann Machine (NEBM). Second, using Quantum Evolution Monte Carlo with Reverse Annealing and iterated warm starting on Loihi 2 to evolve the solution quality from the respective machines. We demonstrate that both quantum annealing and neuromorphic computing are suitable for solving binary sparse coding QUBOs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1995

A comparison of two algorithms for simulating collisionless systems

Two completely different simulation algorithms are compared by applying them to the same stellar dynamical problems: one is a self-consistent field (SCF) method for solving Poisson's equation and the other is a phase-space method for integrating the collisionless Boltzmann equation. We consider simulations of spherical stellar systems which are initially far from equilibrium and relax to their final states by gravitational collapse. The initial conditions consist of either uniform-density spheres or nonequilibrium models having Plummer density profiles, in which velocity dispersions are assigned according to given virial ratios. If a few tens of radial expansion terms with hundreds of thousands of particles are used in the SCF code, excellent agreement is found between the results it generates and those obtained with the phase-space solver, provided that a sufficiently large number of grid cells are employed with the latter. These findings imply that for simulating collisionless systmes over many dynamical times, the SCF approach based on sampling phase space is competitive with the approach treating phase space as a continuous fluid. The results of our tests make it possible to estimate the number of particles and basis functions required in situations like those modeled. Limitations of the SCF method and the choice of an optimal set of basis functions are also discussed.

Hozumi, Shunsuke↗
DOE OSTI2022

Let Each Quantum Bit Choose Its Basis Gates

Near-term quantum computers are primarily limited by errors in quantum operations (or gates) between two quantum bits (or qubits). A physical machine typically provides a set of basis gates that include primitive 2-qubit (2Q) and 1-qubit (1Q) gates that can be implemented in a given technology. 2Q entangling gates, coupled with some 1Q gates, allow for universal quantum computation. In superconducting technologies, the current state of the art is to implement the same 2Q gate between every pair of qubits (typically an XX-or XY-type gate). This strict hardware uniformity requirement for 2Q gates in a large quantum computer has made scaling up a time and resource-intensive endeavor in the lab. We propose a radical idea – allow the 2Q basis gate(s) to differ between every pair of qubits, selecting the best entangling gates that can be calibrated between given pairs of qubits. This work aims to give quantum scientists the ability to run meaningful algorithms with qubit systems that are not perfectly uniform. Scientists will also be able to use a much broader variety of novel 2Q gates for quantum computing. We develop a theoretical framework for identifying good 2Q basis gates on “nonstandard” Cartan trajectories that deviate from “standard” trajectories like XX. We then introduce practical methods for calibration and compilation with nonstandard 2Q gates, and discuss possible ways to improve the compilation. To demonstrate our methods in a case study, we simulated both standard XY-type trajectories and faster, nonstandard trajectories using an entangling gate architecture with far-detuned transmon qubits. We identify efficient 2Q basis gates on these nonstandard trajectories and use them to compile a number of standard benchmark circuits such as QFT and QAOA. Furthermore, our results demonstrate an 8x improvement over the baseline 2Q gates with respect to speed and coherence-limited gate fidelity.

quantum computing↗
DOE OSTI2024

Forward variable selection enables fast and accurate dynamic system identification with Karhunen-Loève decomposed Gaussian processes

A promising approach for scalable Gaussian processes (GPs) is the Karhunen-Loève (KL) decomposition, in which the GP kernel is represented by a set of basis functions which are the eigenfunctions of the kernel operator. Such decomposed kernels have the potential to be very fast, and do not depend on the selection of a reduced set of inducing points. However KL decompositions lead to high dimensionality, and variable selection thus becomes paramount. This paper reports a new method of forward variable selection, enabled by the ordered nature of the basis functions in the KL expansion of the Bayesian Smoothing Spline ANOVA kernel (BSS-ANOVA), coupled with fast Gibbs sampling in a fully Bayesian approach. It quickly and effectively limits the number of terms, yielding a method with competitive accuracies, training and inference times for tabular datasets of low feature set dimensionality. Theoretical computational complexities are O ( N P 2 ) in training and O ( P ) per point in inference, where N is the number of instances and P the number of expansion terms. The inference speed and accuracy makes the method especially useful for dynamic systems identification, by modeling the dynamics in the tangent space as a static problem, then integrating the learned dynamics using a high-order scheme. The methods are demonstrated on two dynamic datasets: a ‘Susceptible, Infected, Recovered’ (SIR) toy problem, along with the experimental ‘Cascaded Tanks’ benchmark dataset. Comparisons on the static prediction of time derivatives are made with a random forest (RF), a residual neural network (ResNet), and the Orthogonal Additive Kernel (OAK) inducing points scalable GP, while for the timeseries prediction comparisons are made with LSTM and GRU recurrent neural networks (RNNs) along with the SINDy package.

Hayes, Kyle↗
NASA NTRS1991

Test functions for the moment method which yield the minimum mean square error

The method of moments has found extensive applications in the solution of a wide class of electromagnetic problems. Additionally, there are a number of basis functions which have found favor and with them different types of testing methods. This work examines the selection of test functions, given a selected set of basis functions, which serve to minimize the mean square error. These test functions will guarantee equal or lesser error compared with any other test function. Additionally, these test functions provide a monotonic improvement of the approximation as the increase in the order of the system. Hence while these test functions require the application of the differential or integral operator one additional time, they provide an absolute lower bound to the mean square error in the approximation and a means to systematically improve accuracy with each increase in the order of the unknowns.

Shamansky, H.↗
DOE OSTI2023

An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3

Here we developed and implemented a method-independent, fully numerical, finite difference approach to calculating nuclear magnetic resonance shieldings, using gauge-including atomic orbitals. The resulting capability can be used to explore non-standard methods, given only the energy as a function of finite-applied magnetic fields and nuclear spins. For example, standard second-order Møller-Plesset theory (MP2) has well-known efficacy for 1H and 13C shieldings and known limitations for other nuclei such as 15N and 17O. It is, therefore, interesting to seek methods that offer good accuracy for 15N and 17O shieldings without greatly increased compute costs, as well as exploring whether such methods can further improve 1H and 13C shieldings. Using a small molecule test set of 28 species, we assessed two alternatives: κ regularized MP2 (κ-MP2), which provides energy-dependent damping of large amplitudes, and MP2.X, which includes a variable fraction, X, of third-order correlation (MP3). The aug-cc-pVTZ basis was used, and coupled cluster with singles and doubles and perturbative triples [CCSD(T)] results were taken as reference values. Our κ-MP2 results reveal significant improvements over MP2 for 13C and 15N, with the optimal κ value being element-specific. κ-MP2 with κ = 2 offers a 30% rms error reduction over MP2. For 15N, κ-MP2 with κ = 1.1 provides a 90% error reduction vs MP2 and a 60% error reduction vs CCSD. On the other hand, MP2.X with a scaling factor of 0.6 outperformed CCSD for all heavy nuclei. These results can be understood as providing renormalization of doubles amplitudes to partially account for neglected triple and higher substitutions and offer promising opportunities for future applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Catalog-to-catalog reductions - Results for the FK, N30, and GC catalogs

It is shown that previous computations of catalog-to-catalog differences, whether by the bin-and-average method or by least-squares adjustment combined with an expansion in an incomplete set of basis functions, have all been performed at inappropriate epoch(s) of place. As a consequence, such results are frequently much more informative regarding the systematic differences between the proper motion systems than they are with respect to the systematic differences between the positional systems. Moreover, and for the same reason, some sets of proper motion differences really do not portray the true state of the evolution of the proper motion systems. Finally, this has practical effects in other astrometrical work, for instance, in the analysis of earth rotation time series. This error is corrected by arguing for a more meaningful epoch of place for catalog-to-catalog comparisons. This method of infinitely overlapping circles is applied at these other epochs to the FK sequence of catalogs, the N30, and the GC, and as a corollary the effectiveness of this new technique is shown.

Taff, L. G.↗
NASA NTRS1981

Bifurcation and post-buckling analysis of laminated composite plates via reduced basis technique

A reduced basis technique and a problem-adaptive computational algorithm are presented for the bifurcation and post-buckling analysis of laminated anisotropic plates. The computational algorithm can be conveniently divided into three distinct stages. The first stage is that of determining the bifurcation point. The plate is discretized by using displacement finite element (or finite difference) models. The special symmetries exhibited by the response of the anisotropic plate are used to reduce the size of the analysis region. The vector of unknown nodal parameters is expressed as a linear combination of a small number of basis vectors, and a Rayleigh-Ritz technique is used to approximate the finite element equations by a small system of algebraic equations. The reduced equations are used to determine the bifurcation point and the associated eigenmode of the panel. In the second stage of the bifurcation buckling mode is used to obtain a nonlinear solution in the vicinity of the bifurcation point and new (updated) sets of basis vectors and reduced equations are generated. In the third stage the reduced equations are used to trace the post-buckling paths. The effectiveness of the proposed technique for predicting the bifurcation and post-buckling behavior of plates is demonstrated by means of numerical examples for plates loaded by means of prescribed edge displacements.

Noor, A. K.↗
DOE OSTI2022

Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximations

It has been known for more than a decade that the gauge variance of the kinetic energy density τ leads to additional terms in the magnetic orbital rotation Hessian used in linear-response time-dependent density functional theory (TDDFT), affecting excitation energies obtained with τ-dependent exchange–correlation functionals. While previous investigations found that a correction scheme based on the paramagnetic current density has a small effect on benchmark results, we report more pronounced effects here, in particular, for the popular M06-2X functional and for some other meta-generalized gradient approximations (mGGAs). In the first part of this communication, this is shown by a reassessment of a set of five Ni(II) complexes for which a previous benchmark study that did not impose gauge invariance has found surprisingly large errors for excitation energies obtained with M06-2X. These errors are more than halved by restoring gauge invariance. The variable importance of imposing gauge invariance for different mGGA-based functionals can be rationalized by the derivative of the mGGA exchange energy integrand with respect to τ. In the second part, a large set of valence excitations in small main-group molecules is analyzed. For M06-2X, several selected n → π* and π→π$^{*}_{⊥}$ excitations are heavily gauge-dependent with average changes of –0.17 and –0.28 eV, respectively, while π→π$^{*}_{∥}$ excitations are marginally affected (–0.04 eV). Similar patterns, but of the opposite signs, are found for SCAN0. Here, the results suggest that reevaluation of previous gauge variant TDDFT results based on M06-2X and other mGGA functionals is warranted.

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

QASMTrans: A QASM Quantum Transpiler Framework for NISQ Devices

In quantum computing, transpilation plays a crucial role in converting high-level, machine-independent quantum circuits into circuits specially for a quantum device, considering factors such as basis gate set, topology, error profile, etc. Yet, the efficiency of transpilation remains a significant bottleneck, particularly when dealing with very large QASM level input files. In this paper, we present QASMTrans, a C++ based high-performance quantum transpiler framework that can demonstrate on average 50-100× speedups compared to the internal transpiler of Qiskit. Particularly, for large dense circuits such as ’uccsd n24’ and ’qft n320’ incorporating millions of gates, QASMTrans can successfully transpile in 69s and 31s, respectively, while Qiskit failed to finish in one hour. Using QASMTrans as the baseline, it becomes more feasible to explore much larger design space and impose more comprehensive compiler optimizations.

Hua, Fei↗
DOE OSTI2020

Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals

The practical utility of Møller–Plesset (MP) perturbation theory is severely constrained by the use of Hartree–Fock (HF) orbitals. It has recently been shown that the use of regularized orbital-optimized MP2 orbitals and scaling of MP3 energy could lead to a significant reduction in MP3 error. In this work, we examine whether density functional theory (DFT)-optimized orbitals can be similarly employed to improve the performance of MP theory at both the MP2 and MP3 levels. We find that the use of DFT orbitals leads to significantly improved performance for prediction of thermochemistry, barrier heights, noncovalent interactions, and dipole moments relative to the standard HF-based MP theory. Indeed, MP3 (with or without scaling) with DFT orbitals is found to surpass the accuracy of coupled-cluster singles and doubles (CCSD) for several data sets. We also found that the results are not particularly functional sensitive in most cases (although range-separated hybrid functionals with low delocalization error perform the best). As such, MP3 based on DFT orbitals thus appears to be an efficient, noniterative O(N 6 ) scaling wave-function approach for single-reference electronic structure computations. Scaled MP2 with DFT orbitals is also found to be quite accurate in many cases, although modern double hybrid functionals are likely to be considerably more accurate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

General, Rigorous Approach for the Treatment of Interfragment Covalent Bonds

Here, a generalized, projection-based transformation of the method-agnostic Fock operator in various ab initio fragment-based quantum chemistry methods has been developed for the treatment of interfragment covalent bonds. This transformation freezes the relevant localized molecular orbital associated with each interfragment bond, thereby restricting the variational subspace of the fragment wave functions, in order to maintain the proper physical characteristics of the involved covalent bonds. In addition, sets of orbitals that would lead to multiple occupancy of certain orbitals are explicitly removed from the variational space. The transformation is developed for the specific case of mutually orthonormal frozen and unfrozen orbitals within each fragment. The newly developed approach is then used to study model systems with two popular ab initio fragment-based methods, and the results of these calculations are compared to those obtained by existing methodologies. Analysis is focused on both quantitative and qualitative accuracy as well as computational scalability and stability. Other methods for which the developed formalisms are appropriate are outlined, and future extensions of the methods are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC calculations, increasing the accuracy. Advances in real space methods include techniques for accurate computation of bandgaps and for systematically improving the nodal surface of ground state wavefunctions. Results of these calculations can be used to validate application of more approximate electronic structure methods, including GW and density functional based techniques. To provide an improved foundation for these calculations, we utilize a new set of correlation-consistent effective core potentials (pseudopotentials) that are more accurate than previous sets; these can also be applied in quantum-chemical and other many-body applications, not only QMC. These advances increase the efficiency, accuracy, and range of properties that can be studied in both molecules and materials with QMC and QMCPACK.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2002

Relationships Between the Bulk-Skin Sea Surface Temperature Difference, Wind, and Net Air-Sea Heat Flux

The primary purpose of this project was to evaluate and improve models for the bulk-skin temperature difference to the point where they could accurately and reliably apply under a wide variety of environmental conditions. To accomplish this goal, work was conducted in three primary areas. These included production of an archive of available data sets containing measurements of the skin and bulk temperatures and associated environmental conditions, evaluation of existing skin layer models using the compiled data archive, and additional theoretical work on the development of an improved model using the data collected under diverse environmental conditions. In this work we set the basis for a new physical model of renewal type, and propose a parameterization for the temperature difference across the cool skin of the ocean in which the effects of thermal buoyancy, wind stress, and microscale breaking are all integrated by means of the appropriate renewal time scales. Ideally, we seek to obtain a model that will accurately apply under a wide variety of environmental conditions. A summary of the work in each of these areas is included in this report. A large amount of work was accomplished under the support of this grant. The grant supported the graduate studies of Sandra Castro and the preparation of her thesis which will be completed later this year. This work led to poster presentations at the 1999 American Geophysical Union Fall Meeting and 2000 IGARSS meeting. Additional work will be presented in a talk at this year's American Meteorological Society Air-Sea Interaction Meeting this May. The grant also supported Sandra Castro during a two week experiment aboard the R/P Flip (led by Dr. Andrew Jessup of the Applied Physics Laboratory) to help obtain additional shared data sets and to provide Sandra with a fundamental understanding of the physical processes needed in the models. In a related area, the funding also partially supported Dr. William Emery and Daniel Baldwin in the preparation of their publication "Accuracy of in situ sea surface temperatures used to calibrate infrared satellite measurements". The remainder of this report is drawn from these publications and presentations.

Emery, William J.↗
DOE OSTI2023

Sparsity of the electron repulsion integral tensor using different localized virtual orbital representations in local second-order Møller–Plesset theory

Utilizing localized orbitals, local correlation theory can reduce the unphysically high system-size scaling of post-Hartree–Fock (post-HF) methods to linear scaling in insulating molecules. The sparsity of the four-index electron repulsion integral (ERI) tensor is central to achieving this reduction. For second-order Møller–Plesset theory (MP2), one of the simplest post-HF methods, only the (ia|jb) ERIs are needed, coupling occupied orbitals i, j and virtuals a, b. In this paper, we compare the numerical sparsity (called the “ragged list”) and two other approaches revealing the low-rank sparsity of the ERI. The ragged list requires only one set of (localized) virtual orbitals, and we find that the orthogonal valence virtual-hard virtual set of virtuals originally proposed by Subotnik et al. gives the sparsest ERI tensor. To further compress the ERI tensor, the pair natural orbital (PNO) type representation uses different sets of virtual orbitals for different occupied orbital pairs, while the occupied-specific virtual (OSV) approach uses different virtuals for each occupied orbital. Here, our results indicate that while the low-rank PNO representation achieves significant rank reduction, it also requires more memory than the ragged list. The OSV approach requires similar memory to that of the ragged list, but it involves greater algorithmic complexity. An approximation (called the “fixed sparsity pattern”) for solving the local MP2 equations using the numerically sparse ERI tensor is proposed and tested to be sufficiently accurate and to have highly controllable error. A low-scaling local MP2 algorithm based on the ragged list and the fixed sparsity pattern is therefore promising.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy

We present OrbNet Denali, a machine learning model for an electronic structure that is designed as a drop-in replacement for groundstate density functional theory (DFT) energy calculations. The model is a message-passing graph neural network that uses symmetryadapted atomic orbital features from a low-cost quantum calculation to predict the energy of a molecule. OrbNet Denali is trained on a vast dataset of 2.3 × 10 6 DFT calculations on molecules and geometries. This dataset covers the most common elements in biochemistry and organic chemistry (H, Li, B, C, N, O, F, Na, Mg, Si, P, S, Cl, K, Ca, Br, and I) and charged molecules. OrbNet Denali is demonstrated on several well-established benchmark datasets, and we find that it provides accuracy that is on par with modern DFT methods while offering a speedup of up to three orders of magnitude. For the GMTKN55 benchmark set, OrbNet Denali achieves WTMAD-1 and WTMAD-2 scores of 7.19 and 9.84, on par with modern DFT functionals. For several GMTKN55 subsets, which contain chemical problems that are not present in the training set, OrbNet Denali produces a mean absolute error comparable to those of DFT methods. For the Hutchison conformer benchmark set, OrbNet Denali has a median correlation coefficient of R 2 = 0.90 compared to the reference DLPNO-CCSD(T) calculation and R 2 = 0.97 compared to the method used to generate the training data (ωB97X-D3/def2- TZVP), exceeding the performance of any other method with a similar cost. Similarly, the model reaches chemical accuracy for noncovalent interactions in the S66x10 dataset. For torsional profiles, OrbNet Denali reproduces the torsion profiles of ωB97X-D3/def2-TZVP with an average mean absolute error of 0.12 kcal/mol for the potential energy surfaces of the diverse fragments in the TorsionNet500 dataset.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗