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NASA NTRS1992

The structure and energetics of Cr(CO)6 and Cr(CO)5

The geometric structure of Cr(CO)6 is optimized at the modified coupled pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD, and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD, and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used. Calculations using larger basis sets reduce the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. In the largest basis set, the total CO binding energy of Cr(CO)6 is estimated to be 140 kcal/mol at the CCSD(T) level of theory, or about 86 percent of the experimental value. The remaining discrepancy between the experimental and theoretical value is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive set (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.

Barnes, Leslie A.↗

NASA NTRS1977

Correlated wave functions for three-particle systems with Coulomb interaction - The muonic helium atom

A computational procedure for calculating correlated wave functions is proposed for three-particle systems interacting through Coulomb forces. Calculations are carried out for the muonic helium atom. Variational wave functions which explicitly contain interparticle coordinates are presented for the ground and excited states. General Hylleraas-type trial functions are used as the basis for the correlated wave functions. Excited-state energies of the muonic helium atom computed from 1- and 35-term wave functions are listed for four states.

Huang, K.-N.↗

NASA NTRS1987

Information prioritization for control and automation of space operations

The applicability of a real-time information prioritization technique to the development of a decision support system for control and automation of Space Station operations is considered. The steps involved in the technique are described, including the definition of abnormal scenarios and of attributes, measures of individual attributes, formulation and optimization of a cost function, simulation of test cases on the basis of the cost function, and examination of the simulation scenerios. A list is given comparing the intrinsic importances of various Space Station information data.

Ray, Asock↗

DOE OSTI2025

Simulations of Attosecond Metallization in Quartz and Diamond Probed with Inner-Shell Transient Absorption Spectroscopy

When dielectrics are hit with intense infrared (IR) laser pulses, transient metalization can occur. The initial attosecond dynamics behind this metallization are not entirely understood. Therefore, simulations are needed to understand this process and to help interpret experimental observations of it, such as with attosecond transient absorption (ATA). In this paper, we present first-principles simulations of ATA based on bulk-mimicking clusters and real-time time-dependent density functional theory (RT-TDDFT), with Koopmans-tuned range-separated hybrid functionals and Gaussian basis sets. Our method gives good agreement with the experiment for the breakdown threshold in silica and diamond. This breakdown voltage corresponds to a Keldysh parameter of approximately one and thus involves a transition to a regime where the dynamics are driven by tunneling. Pumping at an amplitude just below this value causes a mixture of multiphoton and tunneling excitations across the band gap to occur. The computed extreme ultraviolet and X-ray attosecond transient spectra also agree well with the experiment and show a decrease in optical density due to the transient population of the conduction band from the IR field. First-principles approaches such as this are valuable for interpreting the complicated modulations in a spectrum and for guiding future attosecond experiments on solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1986

Accurate ab initio calculations which demonstrate a 3 Pi u ground state for Al2

The spectroscopic parameters and separations between the three low-lying X 3 Pi u, A 3 Sigma g -, and a 1 Sigma g + states of Al2 are studied as a function of both the one-particle and n-particle basis set. Approximate correlation treatments are calibrated against full Cl calculations correlating the six valence electrons in a double-zeta plus two d-function basis set. Since the CASSCF/MRCI 3 Pi u to 3 Sigma g - separation is in excellent agreement wtih the FCI value, the MRCI calculations were carried out in an extended (20s13p6d4f)/(6s5p3d2f) gaussian basis. Including a small correction for relativistic effects, the best estimate is that 3 Sigma g - state lies 174/cm above the 3 Pi u ground state. The 1 Sigma g + state lies at least 2000/cm higher in energy. At the CPF level, inclusion of 2s and 2p correlation has little effect on D sub e, reduces T sub e by only 26/cm, and shortens the bond lengths by about 0.02 a sub o. Further strong support for a 3 Pi u ground state comes from the experimental absorption spectra, since both observed transitions can be convincingly assigned as 3 Pi u yields 3 Pi g. The (2) 3 Pi g state is observed to be sensitive to the level of correlation treatment, and to have its minimum shifted to shorter rho values, such that the strongest experimental absorption peak probably corresponds to the 0 yields 2 transition.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1986

The importance of diffuse f functions for transition metals

The importance of a diffuse f function for determining the dissociation energy (De) of Cu2 and the 3F-3D energy separation in Ni atom is investigated. It is found that the diffuse f contributes at most 0.05 eV to the De of Cu2 when added to a basis containing tight f functions and a flexibly contracted d basis. The diffuse f function is found to decrease the 3F-3D separation in Ni, but by substantially less than the tight f functions.

Langhoff, S. R.↗

NASA NTRS1986

STEP and STEPSPL: Computer programs for aerodynamic model structure determination and parameter estimation

The successful parametric modeling of the aerodynamics for an airplane operating at high angles of attack or sideslip is performed in two phases. First the aerodynamic model structure must be determined and second the associated aerodynamic parameters (stability and control derivatives) must be estimated for that model. The purpose of this paper is to document two versions of a stepwise regression computer program which were developed for the determination of airplane aerodynamic model structure and to provide two examples of their use on computer generated data. References are provided for the application of the programs to real flight data. The two computer programs that are the subject of this report, STEP and STEPSPL, are written in FORTRAN IV (ANSI l966) compatible with a CDC FTN4 compiler. Both programs are adaptations of a standard forward stepwise regression algorithm. The purpose of the adaptation is to facilitate the selection of a adequate mathematical model of the aerodynamic force and moment coefficients of an airplane from flight test data. The major difference between STEP and STEPSPL is in the basis for the model. The basis for the model in STEP is the standard polynomial Taylor's series expansion of the aerodynamic function about some steady-state trim condition. Program STEPSPL utilizes a set of spline basis functions.

Batterson, J. G.↗

DOE OSTI2024

Specialization Restricts the Evolutionary Paths Available to Yeast Sugar Transporters

Functional innovation at the protein level is a key source of evolutionary novelties. The constraints on functional innovations are likely to be highly specific in different proteins, which are shaped by their unique histories and the extent of global epistasis that arises from their structures and biochemistries. These contextual nuances in the sequence–function relationship have implications both for a basic understanding of the evolutionary process and for engineering proteins with desirable properties. Here, we have investigated the molecular basis of novel function in a model member of an ancient, conserved, and biotechnologically relevant protein family. These Major Facilitator Superfamily sugar porters are a functionally diverse group of proteins that are thought to be highly plastic and evolvable. By dissecting a recent evolutionary innovation in an α-glucoside transporter from the yeast Saccharomyces eubayanus, we show that the ability to transport a novel substrate requires high-order interactions between many protein regions and numerous specific residues proximal to the transport channel. To reconcile the functional diversity of this family with the constrained evolution of this model protein, we generated new, state-of-the-art genome annotations for 332 Saccharomycotina yeast species spanning ~400 My of evolution. By integrating phylogenetic and phenotypic analyses across these species, we show that the model yeast α-glucoside transporters likely evolved from a multifunctional ancestor and became subfunctionalized. The accumulation of additive and epistatic substitutions likely entrenched this subfunction, which made the simultaneous acquisition of multiple interacting substitutions the only reasonably accessible path to novelty.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1979

Solar p-mode oscillations as a tracer of radial differential rotation

Photoelectric observations of solar p-modes obtained with improved wavenumber and frequency resolution are presented. The observations are compared with model calculations of the p-modes, and the degree of spatial and temporal coherence of the observed wave pattern is investigated. It is found that the p-mode oscillations pervade the visible surface of the sun with a high degree of coherence in space and time, so that the whole complex pattern of standing waves with its nodes and antinodes can be regarded as a fixed pattern corotating with the solar surface layers. The p-modes are introduced as a tracer of solar rotational flow velocities. The equatorial differential rotation is estimated as a function of effective depth on the basis of the theoretical contribution functions for the p-modes recently derived by Ulrich et al. (1978). The results strongly indicate that the angular speed of rotation is not uniform even in the relatively shallow layer extending about 20,000 km below the photosphere.

Deubner, F.-L.↗

DOE OSTI2024

A discontinuous piecewise polynomial generalized moving least squares scheme for robust finite element analysis on arbitrary grids

A variational approach is developed with a meshless discretization to enable accurate and robust numerical simulation of partial differential equations for meshes that are of poor quality. Traditional finite element methods use the mesh to both discretize the geometric domain and to define the finite element shape functions. The latter creates a dependence between the quality of the mesh and the properties of the finite element basis that may adversely affect the accuracy of the discretized problem. Here, we propose a new approach for defining finite element shape functions that breaks this dependence and separates mesh quality from the discretization quality, which we call discontinuous piecewise polynomial generalized moving least squares (DPP-GMLS). At the core of the approach is a meshless definition of the shape functions, which limits the purpose of the mesh to representing the geometric domain and integrating the basis functions without having any role in their approximation quality. The resulting non-conforming space can be utilized within a standard discontinuous Galerkin framework, providing a rigorous foundation for solving partial differential equations on low-quality meshes. We present a collection of numerical experiments demonstrating our approach in a wide range of settings: strongly coercive elliptic problems, linear elasticity in the compressible regime, and the stationary Stokes problem. We demonstrate convergence for all problems and stability for element pairs for problems which usually require inf-sup compatibility for conforming methods, also referring to a minor modification possible through the symmetric interior penalty Galerkin framework for stabilizing element pairs that would otherwise be traditionally unstable. Mesh robustness is particularly critical for elasticity, and we provide an example that our approach provides a greater than 5 x improvement in accuracy and allows for taking an 8 x larger stable timestep for a highly deformed mesh, compared to the continuous Galerkin finite element method.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2006

HALE UAS Concept of Operations. Version 3.0

This document is a system level Concept of Operations (CONOPS) from the perspective of future High Altitude Long Endurance (HALE) Unmanned Aircraft Systems (UAS) service providers and National Airspace System (NAS) users. It describes current systems (existing UAS), describes HALE UAS functions and operations to be performed (via sample missions), and offers insight into the user s environment (i.e., the UAS as a system of systems). It is intended to be a source document for NAS UAS operational requirements, and provides a construct for government agencies to use in guiding their regulatory decisions, architecture requirements, and investment strategies. Although it does not describe the technical capabilities of a specific HALE UAS system (which do, and will vary widely), it is intended to aid in requirements capture and to be used as input to the functional requirements and analysis process. The document provides a basis for development of functional requirements and operational guidelines to achieve unrestricted access into the NAS. This document is an FY06 update to the FY05 Access 5 Project-approved Concept of Operations document previously published in the Public Domain on the Access 5 open website. This version is recommended to be approved for public release also. The updates are a reorganization of materials from the previous version with the addition of an updated set of operational requirements, inclusion of sample mission scenarios, and identification of roles and responsibilities of interfaces within flight phases.

Source record↗

NASA NTRS1998

Do Bond Functions Help for the Calculation of Accurate Bond Energies?

The bond energies of 8 chemically bound diatomics are computed using several basis sets with and without bond functions (BF). The bond energies obtained using the aug-pVnZ+BF basis sets (with a correction for basis set superposition error, BSSE) tend to be slightly smaller that the results obtained using the aug-pV(n+I)Z basis sets, but slightly larger than the BSSE corrected aug-pV(n+I)Z results. The aug-cc-pVDZ+BF and aug-cc-pVTZ+BF basis sets yield reasonable estimates of bond energies, but, in most cases, these results cannot be considered highly accurate. Extrapolation of the results obtained with basis sets including bond functions appears to be inferior to the results obtained by extrapolation using atom-centered basis sets. Therefore bond functions do not appear to offer a path for obtaining highly accurate results for chemically bound systems at a lower computational cost than atom centered basis sets.

Bauschlicher, Charles W., Jr.↗

NASA NTRS2013

RUSHMAPS: Real-Time Uploadable Spherical Harmonic Moment Analysis for Particle Spectrometers

RUSHMAPS is a new onboard data reduction scheme that gives real-time access to key science parameters (e.g. moments) of a class of heliophysics science and/or solar system exploration investigation that includes plasma particle spectrometers (PPS), but requires moments reporting (density, bulk-velocity, temperature, pressure, etc.) of higher-level quality, and tolerates a lowpass (variable quality) spectral representation of the corresponding particle velocity distributions, such that telemetry use is minimized. The proposed methodology trades access to the full-resolution velocity distribution data, saving on telemetry, for real-time access to both the moments and an adjustable-quality (increasing quality increases volume) spectral representation of distribution functions. Traditional onboard data storage and downlink bandwidth constraints severely limit PPS system functionality and drive cost, which, as a consequence, drives a limited data collection and lower angular energy and time resolution. This prototypical system exploit, using high-performance processing technology at GSFC (Goddard Space Flight Center), uses a SpaceCube and/or Maestro-type platform for processing. These processing platforms are currently being used on the International Space Station as a technology demonstration, and work is currently ongoing in a new onboard computation system for the Earth Science missions, but they have never been implemented in heliospheric science or solar system exploration missions. Preliminary analysis confirms that the targeted processor platforms possess the processing resources required for realtime application of these algorithms to the spectrometer data. SpaceCube platforms demonstrate that the target architecture possesses the sort of compact, low-mass/power, radiation-tolerant characteristics needed for flight. These high-performing hybrid systems embed unprecedented amounts of onboard processing power in the CPU (central processing unit), FPGAs (field programmable gate arrays), and DSP (digital signal processing) elements. The fundamental computational algorithm de constructs 3D velocity distributions in terms of spherical harmonic spectral coefficients (which are analogous to a Fourier sine-cosine decomposition), but uses instead spherical harmonics Legendre polynomial orthogonal functions as a basis for the expansion, portraying each 2D angular distribution at every energy or, geometrically, spherical speed-shell swept by the particle spectrometer. Optionally, these spherical harmonic spectral coefficients may be telemetered to the ground. These will provide a smoothed description of the velocity distribution function whose quality will depend on the number of coefficients determined. Successfully implemented on the GSFC-developed processor, the capability to integrate the proposed methodology with both heritage and anticipated future plasma particle spectrometer designs is demonstrated (with sufficiently detailed design analysis to advance TRL) to show specific science relevancy with future HSD (Heliophysics Science Division) solar-interplanetary, planetary missions, sounding rockets and/or CubeSat missions.

Figueroa-Vinas, Adolfo↗

DOE OSTI2025

Optimizing stochastic algorithms for hadron correlation function computations in lattice QCD using a localized distillation basis

Distillation is a quark-smearing method for the construction of a broad class of hadron operators useful in lattice QCD computations and defined via a projection operator into a vector space of smooth gauge-covariant fields. A new orthonormal basis for this space is constructed which builds in locality. This basis is useful for the construction of stochastic methods to estimate the correlation functions computed in Monte Carlo calculations relevant for hadronic physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA NTRS1988

Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisions

The quantum mechanical problem of reactive or nonreactive scattering of atoms and molecules is formulated in terms of square-integrable basis sets with variational expressions for the reactance matrix. Several formulations involving expansions of the wave function (the Schwinger variational principle) or amplitude density (a generalization of the Newton variational principle), single-channel or multichannel distortion potentials, and primitive or contracted basis functions are presented and tested. The test results, for inelastic and reactive atom-diatom collisions, suggest that the methods may be useful for a variety of collision calculations and may allow the accurate quantal treatment of systems for which other available methods would be prohibitively expensive.

Schwenke, David W.↗

DOE OSTI2025

Convergent Protocols for Computing Protein–Ligand Interaction Energies Using Fragment-Based Quantum Chemistry

Fragment-based quantum chemistry methods offer a way to sidestep the steep nonlinear scaling of electronic structure calculations so that large molecular systems can be investigated using high-level methods. Here, we use fragmentation to compute protein–ligand interaction energies in systems with several thousand atoms, using a new software platform for managing fragment-based calculations that implements a screened many-body expansion. Convergence tests using a minimal-basis semiempirical method (HF-3c) indicate that two-body calculations, with single-residue fragments and simple hydrogen caps, are sufficient to reproduce interaction energies obtained using conventional supramolecular electronic structure calculations, to within 1 kcal/mol at about 1% of the computational cost. We also demonstrate that the HF-3c results are illustrative of trends obtained with density functional theory in basis sets up to augmented quadruple-ζ quality. Strategic deployment of fragmentation facilitates the use of converged biomolecular model systems alongside high-quality electronic structure methods and basis sets, bringing ab initio quantum chemistry to systems of hitherto unimaginable size. This will be useful for generation of high-quality training data for machine learning applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1994

Development of New Open-Shell Perturbation and Coupled-Cluster Theories Based on Symmetric Spin Orbitals

A new spin orbital basis is employed in the development of efficient open-shell coupled-cluster and perturbation theories that are based on a restricted Hartree-Fock (RHF) reference function. The spin orbital basis differs from the standard one in the spin functions that are associated with the singly occupied spatial orbital. The occupied orbital (in the spin orbital basis) is assigned the delta(+) = 1/square root of 2(alpha+Beta) spin function while the unoccupied orbital is assigned the delta(-) = 1/square root of 2(alpha-Beta) spin function. The doubly occupied and unoccupied orbitals (in the reference function) are assigned the standard alpha and Beta spin functions. The coupled-cluster and perturbation theory wave functions based on this set of "symmetric spin orbitals" exhibit much more symmetry than those based on the standard spin orbital basis. This, together with interacting space arguments, leads to a dramatic reduction in the computational cost for both coupled-cluster and perturbation theory. Additionally, perturbation theory based on "symmetric spin orbitals" obeys Brillouin's theorem provided that spin and spatial excitations are both considered. Other properties of the coupled-cluster and perturbation theory wave functions and models will be discussed.

Lee, Timothy J.↗

NASA NTRS1978

Theoretical study of collinear Be + FH/nu1/ yields BeF/nu2/ + H

The potential energy surface for collinear Be + FH yields BeF + H was studied at various levels of ab initio approximation. A final surface was obtained from a first order configuration interaction wave function, using the iterative orbital method and a medium-sized basis of Slater atomic functions. The exothermicity is computed to be 6 kcal/mole; the barrier height is predicted to be about 28 kcal/mole at a geometry where both internuclear separations are extended by about 0.4 bohr from their asymptotic equilibrium values. This surface differs qualitatively from simple LEPS models.

Schor, H.↗