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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A VLBA-uGMRT search for candidate binary black holes: study of six X-shaped radio galaxies with double-peaked emission lines

ABSTRACT Identifying methods to discover dual active galactic nucleus (AGN) has proven to be challenging. Several indirect tracers have been explored in the literature, including X/S-shaped radio morphologies and double-peaked (DP) emission lines in the optical spectra. However, the detection rates of confirmed dual AGN candidates from the individual methods remain extremely small. We search for binary black holes (BBH) in a sample of six sources that exhibit both X-shaped radio morphology and DP emission lines using the Very Long Baseline Array (VLBA). Three out of the six sources show dual VLBA compact components, making them strong candidates for BBH sources. In addition, we present deep uGMRT images revealing the exquisite details of the X-shaped wings in three sources. We present a detailed precession modeling analysis of these sources. The black hole separations estimated from the simplistic geodetic precession model are incompatible with those estimated from emission line offsets and the VLBA separations. However, precession induced by a non-coplanar secondary black hole is a feasible mechanism for explaining the observed X-shaped radio morphologies and the black hole separations estimated from other methods. The black hole separations estimated from the double-peaked emission lines agree well with the VLBA compact component separations. Future multifrequency VLBA observations will be critical in ruling out or confirming the BBH scenario in the three galaxies with dual component detections.

Sebastian, Biny (ORCID:0000000184286525)↗
DOE OSTI2022

FlameNEST: explicit profile likelihoods with the Noble Element Simulation Technique

We present FlameNEST, a framework providing explicit likelihood evaluations in noble element particle detectors using data-driven models from the Noble Element Simulation Technique. FlameNEST provides a way to perform statistical analyses on real data with no dependence on large, computationally expensive Monte Carlo simulations by evaluating the likelihood on an event-by-event basis using analytic probability elements convolved together in a single TensorFlow multiplication. Furthermore, this robust framework creates opportunities for simple inter-collaboration analyses which will be fundamental for the future of experimental dark matter physics.

47 OTHER INSTRUMENTATION↗
NASA NTRS1990

Vibrational frequencies for Be3 and Be4

The harmonic frequencies of Be3 and Be4, evaluated by multireference configuration-interaction (MRCI) and singles and doubles coupled-cluster (CCSD) methods, are reported, as are IR intensities evaluated by using the double harmonic approximation. A comparison of the results shows that the CCSD method augmented with a correction for connected triple excitations, CCSD(T), can be a viable alternative to MRCI for determining the ground-state properties of small Be clusters (other than the dimer). Results of normal mode analyses indicate that the anharmonic vibrational frequencies of Be3 and Be4 are reasonably consistent at the CCSD, CCSD(T), or MRCI levels of treatment.

Rendell, Alistair P.↗
NASA NTRS2016

ISS Double-Gimbaled CMG Subsystem Simulation Using the Agile Development Method

This paper presents an evolutionary approach in simulating a cluster of 4 Control Moment Gyros (CMG) on the International Space Station (ISS) using a common sense approach (the agile development method) for concurrent mathematical modeling and simulation of the CMG subsystem. This simulation is part of Training systems for the 21st Century simulator which will provide training for crew members, instructors, and flight controllers. The basic idea of how the CMGs on the space station are used for its non-propulsive attitude control is briefly explained to set up the context for simulating a CMG subsystem. Next different reference frames and the detailed equations of motion (EOM) for multiple double-gimbal variable-speed control moment gyroscopes (DGVs) are presented. Fixing some of the terms in the EOM becomes the special case EOM for ISS's double-gimbaled fixed speed CMGs. CMG simulation development using the agile development method is presented in which customer's requirements and solutions evolve through iterative analysis, design, coding, unit testing and acceptance testing. At the end of the iteration a set of features implemented in that iteration are demonstrated to the flight controllers thus creating a short feedback loop and helping in creating adaptive development cycles. The unified modeling language (UML) tool is used in illustrating the user stories, class designs and sequence diagrams. This incremental development approach of mathematical modeling and simulating the CMG subsystem involved the development team and the customer early on, thus improving the quality of the working CMG system in each iteration and helping the team to accurately predict the cost, schedule and delivery of the software.

Inampudi, Ravi↗
DOE OSTI2024

The Localized Active Space Method with Unitary Selective Coupled Cluster

Here, we introduce a hybrid quantum-classical algorithm, the localized active space unitary selective coupled cluster singles and doubles (LAS-USCCSD) method. Derived from the localized active space unitary coupled cluster (LAS-UCCSD) method, LAS-USCCSD first performs a classical LASSCF calculation, then selectively identifies the most important parameters (cluster amplitudes used to build the multireference UCC ansatz) for restoring interfragment interaction energy using this reduced set of parameters with the variational quantum eigensolver method. We benchmark LAS-USCCSD against LAS-UCCSD by calculating the total energies of (H 2 ) 2 , (H 2 ) 4 , and trans-butadiene, and the magnetic coupling constant for a bimetallic compound [Cr 2 (OH) 3 (NH 3 ) 6 ] 3+ . For these systems, we find that LAS-USCCSD reduces the number of required parameters and thus the circuit depth by at least 1 order of magnitude, an aspect which is important for the practical implementation of multireference hybrid quantum-classical algorithms like LAS-UCCSD on near-term quantum computers.

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

Hetero-site Double Core Ionization Energies with Sub-electronvolt Accuracy from Delta-Coupled-Cluster Calculations

Benchmark scalar-relativistic delta-coupled-cluster calculations of hetero-site double core ionization energies of small molecules containing second-row elements are reported. The present study has focused on the high-spin triplet components of two-site double core-ionized states, which are single reference in character and consistent with the use of standard coupledcluster methods. Contributions to computed double core ionization energies from electron-correlation and basis-set effects as well as corrections to the core-valence separation approximation have been analyzed. Furthermore, on the basis of systematic convergence of computational results with respect to these effects, delta-coupled-cluster calculations have been shown to be capable of providing accurate double core ionization energies with remaining errors estimated to be below 0.3 eV, and thus they are recommended for use to facilitate experimental studies of two-site double core-ionized states that are involved in X-ray pump/X-ray probe studies of electronic and molecular dynamics following inner shell ionization or excitation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

A Coupled-Cluster Study of XON (X=H, F, Cl), and the XON (left and right arrow) XNO Transition States

The XON molecules (X=H, F, and Cl) have been studied using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations, CCSD(T), in conjunction with a double polarized triple-zeta basis set. The equilibrium geometries, dipole moments, harmonic vibrational frequencies and infrared intensities have been predicted. The X-O bond distance is shown to be abnormally long for X=F and Cl, and this is attributed to the degree of ionic bonding and the stability of NO(+). Based on Mulliken population analyses, it is shown that there is a significant degree of X(-), ON(+) ionic bonding character for FON and ClON, whereas for HON the ionic character is reduced and best described as H(+), NO(-). The stability of the XON molecule relative to the XNO isomer is shown to increase in the order HON<FON<ClON, although even ClON is 27.0 plus or minus 1.0 kcal/mol (0 K) less stable than ClNO. The XON (left and right arrow) XNO transition states are also investigated. FON and ClON possess the lowest barrier heights to isomerization (7.2 plus or minus 1.0 kcal/mol at 0 K), but these are sufficiently large to suggest that isomerization should not be rapid at low temperatures.

Lee, Timothy↗
NASA NTRS2002

Selective norepinephrine reuptake inhibition as a human model of orthostatic intolerance

BACKGROUND: Observations in patients with functional mutations of the norepinephrine transporter (NET) gene suggest that impaired norepinephrine uptake may contribute to idiopathic orthostatic intolerance. METHODS AND RESULTS: We studied the effect of the selective NET blocker reboxetine and placebo in a randomized, double-blind, crossover fashion on cardiovascular responses to cold pressor testing, handgrip testing, and a graded head-up tilt test (HUT) in 18 healthy subjects. In a subset, we determined isoproterenol and phenylephrine sensitivities. Subjects ingested 8 mg reboxetine or placebo 12 hours and 1 hour before testing. In the supine position, heart rate was 65+/-2 bpm with placebo and 71+/-3 bpm with reboxetine. At 75 degrees HUT, heart rate was 84+/-3 and 119+/-4 bpm with placebo and with reboxetine (P<0.0001). Mean arterial pressure was 85+/-2 with placebo and 91+/-2 mm Hg with reboxetine while supine (P<0.01) and 88+/-2 mm Hg and 90+/-3 mm Hg at 75 degrees HUT. Blood pressure responses to cold pressor and handgrip testing were attenuated with reboxetine. Reboxetine increased the sensitivity to the chronotropic effect of isoproterenol and the pressor effect of phenylephrine. Vasovagal reactions occurred in 9 subjects on placebo and in 1 subject on reboxetine. CONCLUSIONS: Selective NET blockade creates a phenotype that resembles idiopathic orthostatic intolerance. This observation supports the hypothesis that disordered norepinephrine uptake mechanisms can contribute to human cardiovascular disease. Our study also suggests that NET inhibition might be useful in preventing vasovagal reactions.

Non-NASA Center↗
DOE OSTI2025

Systematic improvement of trial states in phaseless auxiliary-field quantum Monte Carlo

We extend the use of coupled cluster (CC) trial states in the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method beyond single and double excitations to include both triple and quadruple excitations. With this AFQMC/CC hierarchy, we are able to systematically benchmark the method's performance on molecular systems as the quality of the trial is improved. Our results show that the phaseless AFQMC energy improves systematically and is typically significantly more accurate than the energy of the underlying trial state. However, the relative improvement compared to the trial CC energy decreases as we ascend the CC hierarchy. As the CC wavefunction is usually further approximated when used as an AFQMC trial, we also explore the relationship between the components of the CC wavefunction and the resulting AFQMC/CC error. Our results suggest that improving the representation of the CC wave function in the AFQMC trial does not always lower the bias even when it increases the fidelity of the trial with the exact ground state.

Chemical Physics (physics.chem-ph)↗
NASA NTRS1991

The energy separation between the classical and nonclassical isomers of protonated acetylene - An extensive study in one- and n-particle space saturation

The energy separation between the classical and nonclassical forms of protonated acetylene has been reinvestigated in light of the recent experimentally deduced lower bound to this value of 6.0 kcal/mol. The objective of the present study is to use state-of-the-art ab initio quantum mechanical methods to establish this energy difference to within chemical accuracy (i.e., about 1 kcal/mol). The one-particle basis sets include up to g-type functions and the electron correlation methods include single and double excitation coupled-cluster (CCSD), the CCSD(T) extension, multireference configuration interaction, and the averaged coupled-pair functional methods. A correction for zero-point vibrational energies has also been included, yielding a best estimate for the energy difference between the classical and nonclassical forms of 3.7 + or - 1.3 kcal/mol.

Lindh, Roland↗
NASA NTRS1996

New double-byte error-correcting codes for memory systems

Error-correcting or error-detecting codes have been used in the computer industry to increase reliability, reduce service costs, and maintain data integrity. The single-byte error-correcting and double-byte error-detecting (SbEC-DbED) codes have been successfully used in computer memory subsystems. There are many methods to construct double-byte error-correcting (DBEC) codes. In the present paper we construct a class of double-byte error-correcting codes, which are more efficient than those known to be optimum, and a decoding procedure for our codes is also considered.

Feng, Gui-Liang↗
DOE OSTI2025

Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems

Coupled-cluster theory (CC) is a highly accurate and versatile method for simulating complex interactions within quantum systems. The extension of CC theory to model mixed electron-photon processes with quantum electrodynamics (QED) has improved our capability to predict cavity-modified chemistry, a field where photons are used as cost-effective and eco-friendly alternatives to catalyze/inhibit chemical reactions. However, calculations with CC methods, even without incorporating QED effects, are often prohibitively expensive. Simulations of larger systems require scalable infrastructures that exist for traditional CC methods but not for QED-CC methods. As such, we present a GPU-enabled, high-performance, open-source implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) within the ExaChem quantum chemistry software package. ExaChem relies on the Tensor Algebra for Many-body Methods (TAMM) infrastructure: a parallel heterogeneous tensor library designed to achieve scalable performance on modern heterogeneous supercomputing platforms. Furthermore, we discuss theoretical foundations, algorithmic details, and numerical benchmarks to showcase the larger systems that ExaChem can simulate and how the integration of photonic degrees-of-freedom alters their ground-state properties.

Basis sets↗
NASA NTRS1983

Double arch mirror study. Part 2: Engineering analysis report

A method of mounting a cryogenically cooled, lightweight, double arch, class mirror for infrared, astronomical telescopes was developed. A 50 cm, fused silica mirror was modified for use in a new mount configuration. The flexures and the finite element analysis of the mirror stresses are reported.

Iraninejad, B.↗
NASA NTRS1984

The cross section for double Compton scattering

Employing elementary methods in nonrelativistic quantum electrodynamics, the cross section for gamma sub 0 + e yields e + gamma + gamma is computed for arbitrary energy in the spectrum of the outgoing photons. The final result is given, differential in the energy of one of these photons, for the case where the incident photon is unpolarized and has energy E sub 0 much less than mc-squared, a polarization sum and angular integration being performed for the final-state photons. The cross section has a simple algebraic form resulting from contributions from the sum of squared direct and exchange amplitudes; interference terms from these amplitudes do not contribute to the angular-integrated cross section.

Gould, R. J.↗
NASA NTRS1991

Application of the Galerkin/least-squares formulation to the analysis of hypersonic flows. II - Flow past a double ellipse

A finite element method for the compressible Navier-Stokes equations is introduced. The discretization is based on entropy variables. The methodology is developed within the framework of a Galerkin/least-squares formulation to which a discontinuity-capturing operator is added. Results for four test cases selected among those of the Workshop on Hypersonic Flows for Reentry Problems are presented.

Chalot, F.↗
DOE OSTI2026

Analysis of Fourth-, Fifth-, and Infinite-Order Triple Excitations in Unitary Coupled Cluster Theory

Here, in this work, we introduce a perturbative correction to the unitary coupled cluster method with single and double excitations (UCCSD) that incorporates the effects of missing triple excitations through fifth-order in many-body perturbation theory (MBPT). Referred to as UCCSD[T-5], this method is benchmarked alongside the previously developed UCCSD[T] to lend insight into the behavior of perturbative triples corrections relative to UCCSDT, which inherently provides an infinite-order treatment of triple excitations, as well as full configuration interaction (FCI). Two key findings emerge from this analysis. First, UCCSD[T] consistently yields ground-state energies in closest agreement with FCI, outperforming both UCCSD[T-5] and UCCSDT. Second, UCCSD[T-5] largely emulates the behavior of UCCSDT, suggesting a close relationship between fifth- and infinite-order triple-excitation contributions. Given the growing interest in UCC ansätze for quantum computing and the limitations of current quantum hardware, these results highlight the potential of classically computed perturbative corrections within UCC theory to capture triple-excitation effects without the additional quantum resources required by the UCCSDT ansatz.

Windom, Zachary W. [Oak Ridge National Laboratory ↗
DOE OSTI2025

Beyond CCSD(T) Accuracy at Lower Scaling with Auxiliary Field Quantum Monte Carlo

We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles and doubles (CISD) trial states. This method consistently provides more accurate energy estimates than coupled cluster singles and doubles with perturbative triples (CCSD(T)), often regarded as the gold standard in quantum chemistry. This level of precision is achieved at a lower asymptotic computational cost, scaling as O(N 6 ) compared to the O(N 7 ) scaling of CCSD(T). Furthermore, we provide numerical evidence supporting these findings through results for challenging main group and transition metal-containing molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗