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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Curing the Divergence in Time-Dependent Density Functional Quadratic Response Theory

While time-dependent density functional theory has emerged as a method of choice for computing electronic spectra and response of molecules and materials, its reliability is hindered by the adiabatic approximation that is commonly made. In this work, we address one problematic aspect that arises from this approximation: an incorrect pole structure in the quadratic response function, leading to unphysical divergences in excited state-to-state transition probabilities and hyperpolarizabilties. We find the form of the exact quadratic response kernel and derive a practical and accurate approximation that cures the divergence. Here, we demonstrate our results on excited state-to-state transition probabilities of a model system and of the LiH molecule.

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

Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory

Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger than otherwise possible. While increasingly complex and interesting systems have been successfully tackled with relatively simple functional approximations, there has also been increasing awareness that these functionals tend to fail for certain classes of approximations. Here I review the fundamental challenges the approximate functionals have in describing double excitations and charge-transfer excitations, which are two of the most common impediments for the theory to be applied in a black-box way. At the same time, I describe the progress made in recent decades in developing functional approximations that give useful predictions for these excitations.

Chemistry↗
NASA NTRS1972

The VLBI time delay function for synchronous orbits

The VLBI is a satellite tracking technique that to date was applied largely to the tracking of synchronous orbits. These orbits are favorable for VLBI in that the remote satellite range allows continuous viewing from widely separated stations. The primary observable, geometric time delay is the time difference for signal propagation between satellite and baseline terminals. Extraordinary accuracy in angular position data on the satellite can be obtained by observation from baselines of continental dimensions. In satellite tracking though the common objective is to derive orbital elements. A question arises as to how the baseline vector bears on the accuracy of determining the elements. Our approach to this question is to derive an analytic expression for the time delay function in terms of Kepler elements and station coordinates. The analysis, which is for simplicity based on elliptic motion, shows that the resolution for the inclination of the orbital plane depends on the magnitude of the baseline polar component and the resolution for in-plane elements depends on the magnitude of a projected equatorial baseline component.

Rosenbaum, B.↗
NASA NTRS1983

Feasibility demonstration of booster cross-over system for 3 1/2 inch SRB/MLP frangible nut system

Recent testing of the SRB/MLP Frangible Nut System (SOS Part Number 114850-9/Boosters P/N 114848-3) at NASA indicated a need to reduce the function time between boosters (2) within a single frangible nut. These boosters are initiated separately by electrical impulse(s). Coupling the output of each detonator with an explosive cross-over would reduce the function time between boosters (independent of electrical impulse) while providing additional redundancy to the system. The objectives of this program were to: provide an explosive cross-over between boosters, reduce function time between boosters to less than one (1) millisecond within a given nut, reduce cost of boosters, be compatible with the existing frangible nut system, and meet requirements of USBI Spec's (nut 10SPC-0030, booster 10SPC-0031).

Source record↗
DOE OSTI2024

Real-Time Time-Dependent Density Functional Theory for Simulating Nonequilibrium Electron Dynamics

The explicit real-time propagation approach for time-dependent density functional theory (RT-TDDFT) has increasingly become a popular first-principles computational method for modeling various time-dependent electronic properties of complex chemical systems. Here, in this Perspective, we provide a nontechnical discussion of how this first-principles simulation approach has been used to gain novel physical insights into nonequilibrium electron dynamics phenomena in recent years. Following a concise overview of the RT-TDDFT methodology from a practical standpoint, we discuss our recent studies on the electronic stopping of DNA in water and the Floquet topological phase as examples. Our discussion focuses on how RT-TDDFT simulations played a unique role in deriving new scientific understandings. We then discuss existing challenges and some new advances at the frontier of RT-TDDFT method development for studying increasingly complex dynamic phenomena and systems.

Hamiltonians↗
NASA NTRS1993

Low-frequency source parameters of twelve large earthquakes

A global survey of the low-frequency (1-21 mHz) source characteristics of large events are studied. We are particularly interested in events unusually enriched in low-frequency and in events with a short-term precursor. We model the source time function of 12 large earthquakes using teleseismic data at low frequency. For each event we retrieve the source amplitude spectrum in the frequency range between 1 and 21 mHz with the Silver and Jordan method and the phase-shift spectrum in the frequency range between 1 and 11 mHz with the Riedesel and Jordan method. We then model the source time function by fitting the two spectra. Two of these events, the 1980 Irpinia, Italy, and the 1983 Akita-Oki, Japan, are shallow-depth complex events that took place on multiple faults. In both cases the source time function has a length of about 100 seconds. By comparison Westaway and Jackson find 45 seconds for the Irpinia event and Houston and Kanamori about 50 seconds for the Akita-Oki earthquake. The three deep events and four of the seven intermediate-depth events are fast rupturing earthquakes. A single pulse is sufficient to model the source spectra in the frequency range of our interest. Two other intermediate-depth events have slower rupturing processes, characterized by a continuous energy release lasting for about 40 seconds. The last event is the intermediate-depth 1983 Peru-Ecuador earthquake. It was first recognized as a precursive event by Jordan. We model it with a smooth rupturing process starting about 2 minutes before the high frequency origin time superimposed to an impulsive source.

Harabaglia, Paolo↗
DOE OSTI2014

Modulation of miR-203 and its regulators as a function of time during the development of 7, 12 dimethylbenz [a] anthracene induced mouse skin tumors in presence or absence of the antitumor agents

We investigated the chemopreventive effects of naturally occurring compounds like butyric acid (BA), nicotinamide (NA) and calcium glucarate (CAG) individually or in combination in 7, 12-dimethylbenz [a] anthracene (DMBA) treated mouse skin at 4 and 16 weeks, the time before and after the tumor development. DMBA application did not show any skin tumors at 4 weeks but well defined tumors appeared at 16 weeks. BA, NA or CAG prevented the tumor development significantly but the protection was highly enhanced when all these compounds were given together. In order to see the molecular changes progressing with tumors, we showed the downregulation of tumor suppressor miR-203 at 16 weeks and upregulation of histone deacetylases (HDAC), DNA methyltransferase, promoter methylation of miR-203 at 4 or 16 weeks. Regulators of micro RNA biogenesis such as DICER1 and Ago2 were also deregulated by DMBA. Proto-oncogene c-myc and BMI1 were upregulated and tumor suppressor gene p16 was downregulated by DMBA as a function of time. Effects of BA, NA or CAG were more pronounced after 16 weeks as compared to 4 weeks in preventing the tumor development and altered gene expression. Concomitant administration of BA, NA and CAG tried to prevent these alterations more effectively than that of individual compound possibly by regulating miR-203 status through epigenetic or biogenetic modulations before and after the tumor development. Study provides a rationale for chemoprevention by combination of different compounds targeting miR-203. - Highlights: • DMBA modulates miR-203 and its regulator before and after the onset of tumors. • Suppression of miR-203 and p16 could be the result of gene promoter methylation. • BA, NA or CAG prevents the effects of DMBA. • Combination of BA, NA or CAG is more effective in preventing the DMBA modulations.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Approximating and incorporating model uncertainty in an inversion for seismic source functions: Preliminary results

We present preliminary work on propagating model uncertainty into the estimation of the time domain source time functions of the seismic source. Our method is based on an estimated model covariance function, which we estimate from the data. The model covariance function is then used to construct a suite of surrogate Greens functions which we use in a Monte Carlo type inversion scheme. The result is a probability density function of the six independent source time functions, each of which corresponds to an individual component of the seismic moment tensor. We compare the results of our method with those obtained using a computationally expensive finite difference Monte Carlo method and find that our new method produces results that are deficient in low frequencies. The advantage of our new method, which we term the Karhunen-Loeve Monte Carlo (KLMC) method, is that is several orders of magnitude faster than our current method, which uses a finite difference scheme to produce the suite of forward models.

42 ENGINEERING↗
DOE OSTI2017

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

We present two efficient iterative algorithms for solving the linear response eigen- value problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into a product eigenvalue problem that is self-adjoint with respect to a K-inner product. This product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. However, the other component of the eigenvector can be easily recovered in a postprocessing procedure. Therefore, the algorithms we present here are more efficient than existing algorithms that try to approximate both components of the eigenvectors simultaneously. The efficiency of the new algorithms is demonstrated by numerical examples.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1976

Precision processing of earth image data

Precise corrections of Landsat data are useful for generating land-use maps, detecting various crops and determining their acreage, and detecting changes. The paper discusses computer processing and visualization techniques for Landsat data so that users can get more information from the imagery. The elementary unit of data in each band of each scene is the integrated value of intensity of reflected light detected in the field of view by each sensor. To develop the basic mathematical approach for precision correction of the data, differences between positions of ground control points on the reference map and the observed control points in the scene are used to evaluate the coefficients of cubic time functions of roll, pitch, and yaw, and a linear time function of altitude deviation from normal height above local earth's surface. The resultant equation, termed a mapping function, corrects the warped data image into one that approximates the reference map. Applications are discussed relative to shade prints, extraction of road features, and atlas of cities.

Bernstein, R.↗
DOE OSTI2016

Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem

We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Fermilab PIP-II machine protection system digitized data noise elimination scheme and its FPGA implementation

In Fermilab's PIP-II machine protection system, beam loss signals from various detectors are digitized at 125 MS/s. Noise from both high-frequency sources and low-frequency 60 Hz AC power equipment can contaminate the data. To suppress noise across these ranges—especially 60 Hz and its harmonics, which overlap with beam loss signal frequencies—advanced digital processing beyond standard filtering is required. Several real-time functional blocks were simulated and tested on an FPGA: (1) a dual time-constant discharging integrator filter, (2) a de-ripple baseline extraction and storage block, and (3) a fast-recovery discharging integrator. The nonlinear IIR integrator filter removes high-frequency noise and feeds into the baseline extractor. Upon detecting abrupt beam loss, it switches to a longer time constant to prevent baseline distortion. The de-ripple block calculates a valid baseline by averaging over multiple 60 Hz periods, storing results in a 4096-word FPGA RAM. This baseline is subtracted from raw data before integration by the fast-recovery block, which resets quickly after use. All blocks achieved expected performance and were successfully implemented on a low-cost FPGA.

Wu, Jinyuan [Fermilab]↗