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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Simulations of x-ray absorption spectra for CO desorbing from Ru(0001) with transition-potential and time-dependent density functional theory approaches

The desorption of a carbon monoxide molecule from a Ru(0001) surface was studied by means of X-ray Absorption Spectra (XAS) computed with Transition Potential (TP-DFT) and Time Dependent (TD-DFT) DFT methods. By unraveling the evolution of the CO electronic structure upon desorption, we observed that at 2.3 Å from the surface, the CO molecule has already predominantly gas-phase character. While C 1s XAS is quite insensitive to changes in the C–O bond length, the O 1s excitation is very sensitive with the π* coming down in energy upon CO bond stretching, which competes with the increase in orbital energy due to the repulsive interaction with the metallic surface. We show in a systematic way that the TP-DFT method can describe the XAS rather well at the endpoints (chemisorbed and gas phase) but is affected by artificial charge transfer and/or incorrect spin treatment in the transition region in cases like CO, where there are low-lying π* orbitals and large exchange interactions between the core 1s and valence-acceptor π* orbitals. As an alternative, we demonstrate by comparing with experimental data that a linear response approach using TD-DFT employing common exchange-correlation functionals and finite-size clusters can yield a good description of the spectral evolution of the 1s → π* transition with correct spin and gas-to-chemisorbed chemical shifts in good agreement with experiment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Real time time-dependent density functional theory using higher order finite-element methods

We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real time using higher order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this end, we develop an a priori mesh adaption technique, based on the semidiscrete (discrete in space but continuous in time) error estimate on the time-dependent Kohn-Sham orbitals, to construct an efficient finite-element discretization. Subsequently, we obtain the full-discrete error estimate to guide our choice of the time step. We employ spectral finite elements along with special reduced order quadrature to render the overlap matrix diagonal, thereby simplifying the inversion of the overlap matrix that features in the evaluation of the discrete time-evolution operator. We use the second-order Magnus operator as the time-evolution operator, wherein the action of the discrete Magnus operator, expressed as exponential of a matrix, on the Kohn-Sham orbitals is obtained efficiently through an adaptive Lanczos iteration. We observe close to optimal rates of convergence of the dipole moment with respect to spatial and temporal discretization, for both pseudopotential and all-electron calculations. We demonstrate a staggering 100-fold reduction in the computational time afforded by higher order finite elements over linear finite elements, for both pseudopotential and all-electron calculations. Further, for similar level of accuracy, we obtain significant computational savings by our approach as compared to state-of-the-art finite-difference methods. Here, we also demonstrate the competence of higher order finite elements for all-electron benchmark systems. Lastly, we observe good parallel scalability of the proposed method on many hundreds of processors.

36 MATERIALS SCIENCE↗
NASA NTRS1993

On the accuracy of ERS-1 orbit predictions

Since the launch of ERS-1, the D-PAF (German Processing and Archiving Facility) provides regularly orbit predictions for the worldwide SLR (Satellite Laser Ranging) tracking network. The weekly distributed orbital elements are so called tuned IRV's and tuned SAO-elements. The tuning procedure, designed to improve the accuracy of the recovery of the orbit at the stations, is discussed based on numerical results. This shows that tuning of elements is essential for ERS-1 with the currently applied tracking procedures. The orbital elements are updated by daily distributed time bias functions. The generation of the time bias function is explained. Problems and numerical results are presented. The time bias function increases the prediction accuracy considerably. Finally, the quality assessment of ERS-1 orbit predictions is described. The accuracy is compiled for about 250 days since launch. The average accuracy lies in the range of 50-100 ms and has considerably improved.

Koenig, Rolf↗
DOE OSTI2015

Functional differentiability in time-dependent quantum mechanics

In this work, we investigate the functional differentiability of the time-dependent many-body wave function and of derived quantities with respect to time-dependent potentials. For properly chosen Banach spaces of potentials and wave functions, Fréchet differentiability is proven. From this follows an estimate for the difference of two solutions to the time-dependent Schrödinger equation that evolve under the influence of different potentials. Such results can be applied directly to the one-particle density and to bounded operators, and present a rigorous formulation of non-equilibrium linear-response theory where the usual Lehmann representation of the linear-response kernel is not valid. Further, the Fréchet differentiability of the wave function provides a new route towards proving basic properties of time-dependent density-functional theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Development of an ab initio learned model of electron deposition range in deuterium-tritium plasmas through time-dependent density functional theory calculations and machine learning

Accurate hydrodynamic modeling for laser-direct-drive (LDD) inertial-confinement-fusion (ICF) relies on precise calculations of the electron thermal conduction in all target materials. The nonlocal stopping range of electrons in ICF plasmas directly influences thermal conduction; yet, no first principles model exists for the electron mean free path in the conduction-zone regime. This work utilized time-dependent stochastic density-functional theory (TD-sDFT) to calculate the electron stopping power in deuterium-tritium (DT) plasmas at (ρ, T) conditions relevant to the conduction zone and the compressed shell in ICF. Using a combination of our TD-sDFT data and already established analytical models, we developed and trained an artificial neural network to create a global model for the nonlocal electron deposition range, λ E . We compared our machine-learning (ML) based model for λ E to the currently-used modified-Lee-More model in LDD radiation-hydrodynamic codes, such as lilac, and saw an overall decrease in the deposition range. To understand the effects of λ E on LDD ICF implosion dynamics, we implemented the ML-based model into lilac; specifically, we looked at designs consistent with a current experiment on the OMEGA laser and for a newly designed LDD-ICF target for the future OMEGA-Next facility. In both cases, we saw an overall drop in predicted ablation pressure, peak areal density, and neutron yield due to the reduced thermal conduction (smaller λ E ) in DT plasmas. Comparisons with the experiment on OMEGA are also made.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Sparse-Stochastic Fragmented Exchange for Large-Scale Hybrid Time-Dependent Density Functional Theory Calculations

Here we extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state near-gap hybrid DFT to calculate absorption spectra within linear-response time-dependent generalized Kohn-Sham DFT (LR-GKS-TDDFT) for systems consisting of thousands of valence electrons within a grid-based/plane-wave representation. A mixed deterministic/fragmented-stochastic compression of the exchange kernel, here using long-range explicit exchange functionals, provides an efficient method for accurate optical spectra. Both real-time propagation as well as frequency-resolved Casida-equation-type approaches for spectra are presented, and the method is applied to large molecular dyes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Atomic collisions in the presence of laser radiation - Time dependence and the asymptotic wave function

A time-dependent, wave-packet description of atomic collisions in the presence of laser radiation is extracted from the more conventional time-independent, stationary-state description. This approach resolves certain difficulties of interpretation in the time-independent approach which arise in the case of asymptotic near resonance. In the two-state model investigated, the approach predicts the existence of three spherically scattered waves in this asymptotically near-resonant case.

Devries, P. L.↗
DOE OSTI2014

THE VERY FAINT END OF THE UV LUMINOSITY FUNCTION OVER COSMIC TIME: CONSTRAINTS FROM THE LOCAL GROUP FOSSIL RECORD

We present a new technique to estimate the evolution of the very faint end of the UV luminosity function (LF) out to z ∼ 5. Measured star formation histories (SFHs) from the fossil record of Local Group (LG) galaxies are used to reconstruct the LF down to M {sub UV} ∼–5 at z ∼ 5 and M {sub UV} ∼–1.5 at z < 1. Such faint limits are well beyond the current observational limits and are likely to remain beyond the limits of next-generation facilities. The reconstructed LFs, when combined with direct measurements of the LFs at higher luminosity, are well-fit by a standard Schechter function with no evidence of a break to the faintest limits probed by this technique. The derived faint-end slope, α, steepens from ≈ – 1.2 at z < 1 to ≈ – 1.6 at 4 < z < 5. We test the effects of burstiness in the SFHs and find the recovered LFs to be only modestly affected. Incompleteness corrections for the faintest LG galaxies and the (unlikely) possibility of significant luminosity-dependent destruction of dwarf galaxies between high redshift and the present epoch are important uncertainties. These and other uncertainties can be mitigated with more detailed modeling and future observations. The reconstructed faint end LF from the fossil record can therefore be a powerful and complementary probe of the high-redshift faint galaxies believed to play a key role in the reionization of the universe.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2011

Time Synchronization and Distribution Mechanisms for Space Networks

This work discusses research on the problems of synchronizing and distributing time information between spacecraft based on the Network Time Protocol (NTP), where NTP is a standard time synchronization protocol widely used in the terrestrial network. The Proximity-1 Space Link Interleaved Time Synchronization (PITS) Protocol was designed and developed for synchronizing spacecraft that are in proximity where proximity is less than 100,000 km distant. A particular application is synchronization between a Mars orbiter and rover. Lunar scenarios as well as outer-planet deep space mother-ship-probe missions may also apply. Spacecraft with more accurate time information functions as a time-server, and the other spacecraft functions as a time-client. PITS can be easily integrated and adaptable to the CCSDS Proximity-1 Space Link Protocol with minor modifications. In particular, PITS can take advantage of the timestamping strategy that underlying link layer functionality provides for accurate time offset calculation. The PITS algorithm achieves time synchronization with eight consecutive space network time packet exchanges between two spacecraft. PITS can detect and avoid possible errors from receiving duplicate and out-of-order packets by comparing with the current state variables and timestamps. Further, PITS is able to detect error events and autonomously recover from unexpected events that can possibly occur during the time synchronization and distribution process. This capability achieves an additional level of protocol protection on top of CRC or Error Correction Codes. PITS is a lightweight and efficient protocol, eliminating the needs for explicit frame sequence number and long buffer storage. The PITS protocol is capable of providing time synchronization and distribution services for a more general domain where multiple entities need to achieve time synchronization using a single point-to-point link.

Woo, Simon S.↗
DOE OSTI2023

A Practical Approach to Wave Function Propagation, Hopping Probabilities, and Time Steps in Surface Hopping Calculations

We compare several established approaches for propagating wave functions and calculating hopping probabilities within the fewest switches surface hopping (FSSH) algorithm for difficult cases with many electronic states and many trivial crossings. If only a single time step (Δt c ) is employed, we find that no published approach can accurately capture the dynamics correctly unless Δt c → 0 (which is not computationally feasible). If multiple time steps are employed, for a fixed classical time step (Δt c ), a robust scheme can be found for dynamically choosing quantum time steps (δt q1 and δt q2 ) and calculating hopping probabilities so that one can systematically reduce all errors and achieve maximally efficient accuracy; scattering calculations confirm that one can choose a fairly large classical time step. Furthermore, the robust scheme presented here uses both the “local diabatic” and adiabatic interpolation and thus borrows elements from both the Granucci/Persico and Meek/Levine algorithms. Our findings should be broadly applicable in the future.

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

Ultrafast Dynamics of Excited Electronic States in Nitrobenzene Measured by Ultrafast Transient Polarization Spectroscopy

We investigate ultrafast dynamics of the lowest singlet excited electronic state in liquid nitrobenzene using ultrafast transient polarization spectroscopy, extending the well-known technique of optical Kerr effect spectroscopy to excited electronic states. The third-order nonlinear response of the excited molecular ensemble is measured using a pair of femtosecond pulses following a third femtosecond pulse that populates the S 1 excited state. By measuring this response, which is highly sensitive to details of the excited state character and structure, as a function of time delays between the three pulses involved, we extract the dephasing time of the wave packet on the excited state. The dephasing time, measured as a function of time delay after pump excitation, shows oscillations indicating oscillatory wave packet dynamics on the excited state. Finally, from the experimental measurements and supporting theoretical calculations, we deduce that the wave packet completely leaves the S 1 state potential energy surface after three traversals of the intersystem crossing between the singlet S 1 and triplet T 2 states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Extinction-sedimentation inversion technique for measuring size distribution of artificial fogs

In measuring the size distribution of artificial fog particles, it is important that the natural state of the particles not be disturbed by the measuring device, such as occurs when samples are drawn through tubes. This paper describes a method for carrying out such a measurement by allowing the fog particles to settle in quiet air inside an enclosure through which traverses a parallel beam of light for measuring the optical depth as a function of time. An analytic function fit to the optical depth time decay curve can be directly inverted to yield the size distribution. Results of one such experiment performed on artificial fogs are shown as an example. The forwardscattering corrections to the measured extinction coefficient are also discussed with the aim of optimizing the experimental design so that the error due to forwardscattering is minimized.

Deepak, A.↗
NASA NTRS1985

A first-order time-domain Green's function approach to supersonic unsteady flow

A time-domain Green's Function Method for unsteady supersonic potential flow around complex aircraft configurations is presented. The focus is on the supersonic range wherein the linear potential flow assumption is valid. The Green's function method is employed in order to convert the potential-flow differential equation into an integral one. This integral equation is then discretized, in space through standard finite-element technique, and in time through finite-difference, to yield a linear algebraic system of equations relating the unknown potential to its prescribed co-normalwash (boundary condition) on the surface of the aircraft. The arbitrary complex aircraft configuration is discretized into hyperboloidal (twisted quadrilateral) panels. The potential and co-normalwash are assumed to vary linearly within each panel. Consistent with the spatial linear (first-order) finite-element approximations, the potential and co-normalwash are assumed to vary linearly in time. The long range goal of our research is to develop a comprehensive theory for unsteady supersonic potential aerodynamics which is capable of yielding accurate results even in the low supersonic (i.e., high transonic) range.

Freedman, M. I.↗
DOE OSTI2020

Real-time time-dependent density functional theory in Quantum Espresso and related codes

A set of subroutines that interact with an existing computer program, Quantum Espresso (QE), that takes a set of electronic orbitals from QE and propagates them forward in time in response to a number of perturbations. These perturbations include the motion of ions and a wide spectrum of applied electromagnetic fields (e.g., static magnetic fields, slowly-varying electric fields, x-rays, etc.). From the time evolution of the electronic orbitals comes time-varying values of physical observables like the electronic charge and current densities and atomic forces. These are further post-processed to yield properties of interest like stopping powers, conductivities, and the dynamic structure factor. The electronic orbitals are described in a plane wave basis and the equations of motion are carried out using a unitary or approximately unitary time propagation algorithm. Related work will include subroutines for interfacing this capability, as well as others that already exist within QE, with a fork of QE that is more extensible and modular.SAND2019-12611 M Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-NA0003525.

Baczewski, Andrew↗
DOE OSTI2016

Range-separated time-dependent density-functional theory with a frequency-dependent second-order Bethe-Salpeter correlation kernel

We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter approximation for the long-range response kernel. This approach goes beyond the adiabatic approximation usually used in linear-response TDDFT and aims at improving the accuracy of calculations of electronic excitation energies of molecular systems. A detailed derivation of the frequency-dependent second-order Bethe-Salpeter correlation kernel is given using many-body Green-function theory. Preliminary tests of this range-separated TDDFT method are presented for the calculation of excitation energies of the He and Be atoms and small molecules (H{sub 2}, N{sub 2}, CO{sub 2}, H{sub 2}CO, and C{sub 2}H{sub 4}). The results suggest that the addition of the long-range second-order Bethe-Salpeter correlation kernel overall slightly improves the excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗