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NASA NTRSDate not supplied

Incorporating ADAPT-VQE with a Sparse Wavefunction Circuit Simulator to Find Compact Quantum Circuits for Chemical Applications

We implemented the ADAPT-VQE algorithm into our recent classical sparse wavefunction circuit simulator to demonstrate that classical resources can (1) efficiently find a physically motivated compact wavefunction ansatz for further refinement on near-term quantum hardware and (2) benchmark expected results of VQE-based algorithms once the quantum hardware is available to study large-scale applications. In particular, we study the role of the ADAPT-VQE operator pool, molecular basis set selection, and variations such as TETRIS-ADAPT-VQE on the performance of our classical circuit simulator. This work demonstrates the promise of using classical resources to generate highly accurate wavefunctions that can be prepared on quantum hardware to initiate other quantum algorithms such as phase estimation. Our approach harnesses the power of high-performance computing resources with the more limited available quantum computers to map a path toward quantum advantage for electronic structure calculations in chemistry and materials science.

Quantum Computing↗

NASA NTRSDate not supplied

Exploring Quantum State Preparation Using Tensor Networks and Sparse Wavefunction Simulations

The variational quantum eigenvalue solver is a powerful hybrid quantum-classical approach that has been suggested as a candidate method to run on near-term quantum hardware for computing ground state electronic energies of molecular systems. However, even for small molecules, the number of variational parameters and qubits required to minimize the electronic energy is beyond the reach of current quantum computers except for small basis sets. We explore a new paradigm for state preparation where we test how much of the optimization can be approximately prepared with classical computers to reduce the number of optimization steps performed using a quantum device. By adapting a recent algorithm for the factorized form of the UCC ansatz, we can study molecular electronic structure problems with up to 64 qubits. In addition, we also test a related approach of using tensor networks to optimize quantum circuits in order to benchmark various lattice models. We present results using these approaches and discuss strategies for incorporating these ideas into variational algorithms involving near-term quantum computers. Our results help demonstrate the strength of the UCC ansatz and address pressing questions about optimal initial parameterizations and circuit construction.

quantum computing↗

NASA NTRS2024

Global Influence of Organic Aerosol Volatility on Aerosol Microphysical Processes: Composition and Number

We present MATRIX-VBS, a new aerosol scheme that simulates organic partitioning in an aerosol microphysics model, as part of the NASA GISS ModelE Earth System Model. MATRIX-VBS builds on its predecessor aerosol microphysics model MATRIX (Bauer et al., 2008, https://doi.org/10.5194/acp-8-6003-2008) and was developed in the box model framework (Gao et al., 2017, https://doi.org/10.5194/gmd-10-751-2017). The scheme features the inclusion of organic partitioning between the gas and particle phases and the photochemical aging process using the volatility-basis set (Donahue et al., 2006, https://doi.org/10.1021/es052297c). To assess the performance of the new model, we compared its mass concentration, number concentration, and activated number concentration to the original scheme MATRIX, and evaluated its mass concentrations in four seasons against data from the NASA Atmospheric Tomography Mission (ATom) aircraft campaign. Results from MATRIX-VBS show that organics are transported further away from their source, and their mass concentration increases aloft and decreases at the surface compared to those in MATRIX. The mass concentration of organics at the surface agrees well with measurements, and there are discrepancies for vertical profiles aloft. In the new scheme, the global mass load of organic aerosols increased by 50%, there is also an increased number of particles at the surface and fewer activated ones in most regions. The new scheme presents advanced and more comprehensive capability in simulating aerosol processes.

aerosol modeling↗

NASA NTRSDate not supplied

Reliable IR Line Lists for N2O and OCS Isotopologues for High Temperature Applications up to 2000 K

To address the needs of planetary and exoplanetary atmosphere studies towards JWST, HWO and future IR astronomy missions, theoretical IR line lists of Carbonyl Sulfide (OCS) and Nitrous Oxide (N2O) are generated to provide complete, reliable, and consistent IR reference data in the range of 0 - 15,000 cm-1, or wavelength longer than 0.67 Å, for temperature up to 2000 K. The line lists are quantum mechanically computed using spectroscopically accurate potential energy surfaces empirically refined with reliable high-resolution experimental data, and high-quality dipole moment surfaces constructed at CCSD(T) level with aug-cc-pVT/Q/5(+d)Z basis and extrapolations to complete basis set limit. The Ames N2O line list includes the primary isotopologue 14N2 16O (denoted "446") with J=0-210 and E' up to 25,000 cm-1, and 11 minor isotopologues of 15N and 17/18O with J=0-150 and lower E' cutoffs. For OCS, Ames "natural" 296 K line list includes 12 most abundant isotopologues. The intensity contribution of OCS minor isotopologues at higher temperature is non-negligible, e.g., 8.6 ± 4.9% at 1000 K. The 16O12C32S (93.7%) and 16O12C34S (4.2%) transitions are computed with J=0-240 and E'< 22,000 cm-1, plus J=0-150 and E' < 16,000 cm-1 for five more minor isotopologues. Reliable Effective Hamiltonian models (e.g., NOSL-296 for 14N2 16O), experimental data collections, and reliable HITRAN or MARVEL levels are combined with quantum rovibrational calculations to deliver accurate and consistent empirical corrections for line positions. The reliability and accuracy of our IR intensity predictions are demonstrated by comparison with available databases, line lists, and experiments, at both room temperature and at high temperature. The line lists will be freely available to public online at ZENODO and NAS data portal. We acknowledge the financial support from NASA XRP and APRA programs.

Planetary↗

NASA NTRS1996

Design of Multi-Parameter Steerable Functions Using Cascade Basis Reduction

A new cascade basis reduction method of computing the optimal least-squares set of basis functions steering a given function is presented. The method combines the Lie group-theoretic and the singular value decomposition approaches in such a way that their respective strengths complement each other. Since the Lie group-theoretic approach is used, the set of basis and steering functions computed can be expressed analytically. Because the singular value decomposition method is used, this set of basis and steering functions is optimal in the least-squares sense. Furthermore, the computational complexity in designing basis functions for transformation groups with large numbers of parameters is significantly reduced. The efficiency of the cascade basis reduction method is demonstrated by designing a set of basis functions that steers a Gabor function under the four-parameter linear transformation group.

Teo, P.↗

NASA NTRS2006

Parameter and Structure Inference for Nonlinear Dynamical Systems

A great many systems can be modeled in the non-linear dynamical systems framework, as x = f(x) + xi(t), where f() is the potential function for the system, and xi is the excitation noise. Modeling the potential using a set of basis functions, we derive the posterior for the basis coefficients. A more challenging problem is to determine the set of basis functions that are required to model a particular system. We show that using the Bayesian Information Criteria (BIC) to rank models, and the beam search technique, that we can accurately determine the structure of simple non-linear dynamical system models, and the structure of the coupling between non-linear dynamical systems where the individual systems are known. This last case has important ecological applications.

Morris, Robin D.↗

NASA NTRS2008

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies using Method of Moments

In this work, we present a new set of basis functions, defined over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also defined over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

Mackenzie, Anne I.↗

NASA NTRS2007

New Basis Functions for the Electromagnetic Solution of Arbitrarily-shaped, Three Dimensional Conducting Bodies Using Method of Moments

In this work, we present a new set of basis functions, de ned over a pair of planar triangular patches, for the solution of electromagnetic scattering and radiation problems associated with arbitrarily-shaped surfaces using the method of moments solution procedure. The basis functions are constant over the function subdomain and resemble pulse functions for one and two dimensional problems. Further, another set of basis functions, point-wise orthogonal to the first set, is also de ned over the same function space. The primary objective of developing these basis functions is to utilize them for the electromagnetic solution involving conducting, dielectric, and composite bodies. However, in the present work, only the conducting body solution is presented and compared with other data.

Mackenzie, Anne I.↗

NASA NTRS1999

Proper Orthogonal Decomposition in Optimal Control of Fluids

In this article, we present a reduced order modeling approach suitable for active control of fluid dynamical systems based on proper orthogonal decomposition (POD). The rationale behind the reduced order modeling is that numerical simulation of Navier-Stokes equations is still too costly for the purpose of optimization and control of unsteady flows. We examine the possibility of obtaining reduced order models that reduce computational complexity associated with the Navier-Stokes equations while capturing the essential dynamics by using the POD. The POD allows extraction of certain optimal set of basis functions, perhaps few, from a computational or experimental data-base through an eigenvalue analysis. The solution is then obtained as a linear combination of these optimal set of basis functions by means of Galerkin projection. This makes it attractive for optimal control and estimation of systems governed by partial differential equations. We here use it in active control of fluid flows governed by the Navier-Stokes equations. We show that the resulting reduced order model can be very efficient for the computations of optimization and control problems in unsteady flows. Finally, implementational issues and numerical experiments are presented for simulations and optimal control of fluid flow through channels.

Ravindran, S. S.↗

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.↗

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↗

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.↗

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.↗

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.↗

NASA NTRS1971

The 1969 Mariner view of Mars.

Summary of the 1969 Mariner mission, with emphasis on the planetary encounter and with discussion of the various scientific experiments conducted. Attention is also given to the results as they have been analyzed to date in terms of what they can tell about the atmosphere, surface, and other aspects of Mars. The mission concentrated on obtaining information that would set the basis for experiments on future missions, particularly those relevant to the search for extraterrestrial life. Details of the experimental apparatus are given.

Schurmeier, H. M.↗

NASA NTRS1973

An algorithm for calculation of the Jordan canonical form of a matrix

Jordan canonical forms are used extensively in the literature on control systems. However, very few methods are available to compute them numerically. Most numerical methods compute a set of basis vectors in terms of which the given matrix is diagonalized when such a change of basis is possible. Here, a simple and efficient method is suggested for computing the Jordan canonical form and the corresponding transformation matrix. The method is based on the definition of a generalized eigenvector, and a natural extension of Gauss elimination techniques.

Sridhar, B.↗

NASA NTRS1973

Ultraviolet background radiation.

The results are reported of observations in narrow bands centered on 1115, 1425, and 1446 A of the flux from an empty high-galactic-latitude region and from several stars. The observations had been obtained with the aid of three ultraviolet-sensitive Geiger counters which were carried on an Aerobee-150 rocket launched from the White Sands missile range on Mar. 13, 1969. The results obtained provide a basis for setting an upper limit to the flux from the Coma cluster of galaxies.

Henry, R. C.↗