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At least 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Non-adiabatic approximations in time-dependent density functional theory: progress and prospects

Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the calculations is limited by the available approximations for the exchange-correlation functional. In particular, it is known that the exact exchange-correlation functional has memory-dependence, but in practise adiabatic approximations are used which ignore this. Here we review the development of non-adiabatic functional approximations, their impact on calculations, and challenges in developing practical and accurate memory-dependent functionals for general purposes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Calculation and interpretation of classical turning surfaces in solids

Abstract Classical turning surfaces of Kohn–Sham potentials separate classically allowed regions (CARs) from classically forbidden regions (CFRs). They are useful for understanding many chemical properties of molecules but need not exist in solids, where the density never decays to zero. At equilibrium geometries, we find that CFRs are absent in perfect metals, rare in covalent semiconductors at equilibrium, but common in ionic and molecular crystals. In all materials, CFRs appear or grow as the internuclear distances are uniformly expanded. They can also appear at a monovacancy in a metal. Calculations with several approximate density functionals and codes confirm these behaviors. A classical picture of conduction suggests that CARs should be connected in metals, and disconnected in wide-gap insulators, and is confirmed in the limits of extreme compression and expansion. Surprisingly, many semiconductors have no CFR at equilibrium, a key finding for density functional construction. Nonetheless, a strong correlation with insulating behavior can still be inferred. Moreover, equilibrium bond lengths for all cases can be estimated from the bond type and the sum of the classical turning radii of the free atoms or ions.

Chemistry↗
DOE OSTI2015

First-principle natural band alignment of GaN / dilute-As GaNAs alloy

Density functional theory (DFT) calculations with the local density approximation (LDA) functional are employed to investigate the band alignment of dilute-As GaNAs alloys with respect to the GaN alloy. Conduction and valence band positions of dilute-As GaNAs alloy with respect to the GaN alloy on an absolute energy scale are determined from the combination of bulk and surface DFT calculations. The resulting GaN / GaNAs conduction to valence band offset ratio is found as approximately 5:95. Our theoretical finding is in good agreement with experimental observation, indicating the upward movements of valence band at low-As content dilute-As GaNAs are mainly responsible for the drastic reduction of the GaN energy band gap. In addition, type-I band alignment of GaN / GaNAs is suggested as a reasonable approach for future device implementation with dilute-As GaNAs quantum well, and possible type-II quantum well active region can be formed by using InGaN / dilute-As GaNAs heterostructure.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Identifying attributes of CO 2 leakage zones in shallow aquifers using a parametric level set method: Original Research Article: Identifying attributes of CO 2 leakage zones in shallow aquifers using a parametric level set method

Leakage through abandoned wells and geologic faults poses the greatest risk to CO 2 storage permanence. For shallow aquifers, secondary CO 2 plumes emanating from the leak zones may go undetected for a sustained period of time and has the greatest potential to cause large-scale and long-term environmental impacts. Identification of the attributes of leak zones, including their shape, location, and strength, is required for environmental risk assessment. This study applies a parametric level set (PaLS) method to characterize leak zones. Level set methods are appealing for tracking topological changes and recovering unknown shapes of objects. However, level set evolution using the conventional level set methods is computationally challenging. In PaLS, the level set function is approximated by using a weighted sum of basis functions and the level set evolution problem is replaced by an optimization problem. The efficacy of PaLS is demonstrated by reconstructing attributes of a CO 2 leak zone in a carbonate aquifer. Our results show that PaLS is a robust source identification method that can recover the approximate leak zone locations in the presence of measurement errors, model parameter uncertainty, and inaccurate guesses of source flux strengths. Accurate delineation of source geometry is achievable when a relatively dense observation network is used. The PaLS-based, source recovery framework introduced in this work is generic and can be adapted for any reactive transport model by simply switching the pre- and post-processing routines.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Fast approximation to supershell partition functions: Explicit forms of the coefficients

In a previous work, we derived a formula for supershell partition functions, which are the cornerstone of the Super-Transition-Array approach to radiative-opacity calculations. The new expression takes the form of a functional of the distribution of energies within the supershell and allows for fast and accurate computations, truncating the number of terms in the expansion. The latter involves coefficients (denoted Γ $k$ ) for which we obtained a recursion relation. In the present short paper, as a complement of the previous one, we give an explicit formula for the coefficients Γ $k$ . Another recursion relation is also provided, as well as an alternative expression involving Bell polynomials. In conclusion, the connections with cycle indexes of permutation groups and with elementary symmetric polynomials are outlined.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Applicability of the thin-film approximation in terahertz photoconductivity measurements

Thin mesoporous photoconductive layers are critically important for efficient water-spitting solar cells. A detailed understanding of photoconductivity in these materials can be achieved via terahertz transient absorption measurements. Such measurements are commonly interpreted using the thin-film approximation. We compare this approximation with a numerical solution of the transfer function without approximations using experimental results for thin-film mesoporous tin oxide (SnO 2 ) samples which range in thickness from 3.3 to 12.6 µm. These samples were sensitized with either a ruthenium polypyridyl complex or a porphyrin dye. The two sensitizers have markedly different absorption coefficients, resulting in penetration depths of 15 µm and 1 µm, respectively. The thin-film approximation results are in good agreement with the numerical work-up for the short penetration length dye. For the longer penetration length samples, the thin-film formula fails even for thicknesses of only 3 µm ≈ λ/100. The imaginary part of the conductivity calculated using the thin-film formula was significantly larger in magnitude than the value without approximations. This discrepancy between the commonly used thin-film approximation and the numerical solution demonstrates the need for a careful analysis of the thin-film formula.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Assessment of exchange-correlation functionals on oxygen vacancy formation energies of metal oxides

Oxygen vacancies are a common defect in oxides and play vital roles in many technological applications such as oxygen separation, catalytic reactors, solid oxide fuel cells, and solar thermochemical water splitting. The oxygen vacancy formation energy is directly related to the oxide reduction enthalpy and the vacancy concentration and, therefore, is a key quantity underlying these applications. The complexity of measuring oxygen vacancy formation energies experimentally suggests the utility of calculations based on density functional theory (DFT). However, the calculated results are strongly dependent on the exchange-correlation functionals and other parameters such as the Hubbard U . In this work, we compare the performance of the meta-GGA strongly constrained and appropriately normed (SCAN) functional and the commonly used semilocal generalized gradient approximation (GGA) functionals with experimental values of structural parameters, band gaps, magnetic structures, and oxygen vacancy formation energies for six representative oxides, i.e., CaMnO 3 , SrMnO 3 , LaMnO 3 , YMnO 3 , LaFeO 3 , and CeO 2 . Further, our results show that SCAN usually has better agreement with the experimental lattice constants and band gaps and larger magnetic moments than the commonly used GGA functionals. Although SCAN overestimates the oxygen vacancy formation energies of transition metal oxides and therefore requires unusually large Hubbard U values to reproduce the experimental reduction enthalpies, it does predict the correct oxygen vacancy formation energy of CeO 2 , which challenges the commonly used GGA and hybrid functionals. Our results underscore the challenges that exist in describing these complex oxides by DFT and may shed light on developing more accurate exchange-correlation functionals for oxygen vacancy formation energy calculations.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Spectral methods for the Navier-Stokes equations with one infinite and two periodic directions

The time-dependent, 3D incompressible Navier-Stokes equations in (1) boundary layers, the semiinfinite domain, and (2) mixing layers or wakes, the fully infinite domain, are respectively solved by two numerical methods which employ rapidly decaying spectral basis functions to approximate the vertical dependence of the solutions. These functions are then combined with one, for method (1), and two, for method (2), slowly decaying 'extra functions' for each wave vector. Each extra function can exactly represent the solution's irrotational component at large distances. The two methods have been applied to extensive direct-numerical simulation of transition and turbulence.

Spalart, Philippe R.↗
NASA NTRS1994

A six degree of freedom, plume-fuel optimal trajectory planner for spacecraft proximity operations using an A* node search

Spacecraft proximity operations are complicated by the fact that exhaust plume impingement from the reaction control jets of space vehicles can cause structural damage, contamination of sensitive arrays and instruments, or attitude misalignment during docking. The occurrence and effect of jet plume impingement can be reduced by planning approach trajectories with plume effects considered. An A* node search is used to find plume-fuel optimal trajectories through a discretized six dimensional attitude-translation space. A plume cost function which approximates jet plume isopressure envelopes is presented. The function is then applied to find relative costs for predictable 'trajectory altering' firings and unpredictable 'deadbanding' firings. Trajectory altering firings are calculated by running the spacecraft jet selection algorithm and summing the cost contribution from each jet fired. A 'deadbanding effects' function is defined and integrated to determine the potential for deadbanding impingement along candidate trajectories. Plume costs are weighed against fuel costs in finding the optimal solution. A* convergence speed is improved by solving approach trajectory problems in reverse time. Results are obtained on a high fidelity space shuttle/space station simulation. Trajectory following is accomplished by a six degree of freedom autopilot. Trajectories planned with, and without, plume costs are compared in terms of force applied to the target structure.

Jackson, Mark Charles↗
NASA NTRS2012

Challenges of Sustaining the International Space Station Through 2020 and Beyond: Reassessing Confidence Targets for System Availability

The International Space Station (ISS) was originally designed to operate until 2015 with a plan for deorbiting the ISS in 2016. Currently, the international partnership has agreed to extend the operations until 2020 and discussions are underway to extend the life even further to 2028. Each partner is responsible for the sustaining engineering, sparing, and maintenance of their own segments. National Aeronautics and Space Administration's (NASA's) challenge is to purchase the needed number of spares to maintain the functional availability of the ISS systems necessary for the United States On-Orbit Segment s contribution. This presentation introduces an analytical approach to assessing uncertainty in ISS hardware necessary to extend the life of the vehicle. Some key areas for consideration are: establishing what confidence targets are required to ensure science can be continuously carried out on the ISS, defining what confidence targets are reasonable to ensure vehicle survivability, considering what is required to determine if the confidence targets are too high, and whether sufficient number of spares are purchased. The results of the analysis will provide a methodological basis for reassessing vehicle subsystem confidence targets. This analysis compares the probability of existing spares exceeding the total expected unit demand of the Orbital Replacement Unit (ORU) in functional hierarchies approximating the vehicle subsystems. In cases where the functional hierarchies' availability does not meet subsystem confidence targets, the analysis will further identify which ORUs may require additional spares to extend the life of the ISS. The resulting probability is dependent upon hardware reliability estimates. However, the ISS hardware fleet carries considerable epistemic uncertainty which must be factored into the development and execution of sparing risk postures. In addition, it is also recognized that uncertainty in the assessment is due to disconnects between modeled functions and actual subsystem operations. Perhaps most importantly, it is acknowledged that conservative confidence targets per subsystem are currently accepted. This presentation will also discuss how subsystem confidence targets may be relaxed based on calculating the level of uncertainty for each corresponding ORU-function. The presentation will conclude with the various strengths and limitations for implementing the analytical approach in sustaining the ISS through end of life; 2020 and beyond.

Lutomski, Michael G.↗
NASA NTRS2012

Challenges of Sustaining the International Space Station through 2020 and Beyond: Including Epistemic Uncertainty in Reassessing Confidence Targets

This paper introduces an analytical approach, Probability and Confidence Trade-space (PACT), which can be used to assess uncertainty in International Space Station (ISS) hardware sparing necessary to extend the life of the vehicle. There are several key areas under consideration in this research. We investigate what sparing confidence targets may be reasonable to ensure vehicle survivability and for completion of science on the ISS. The results of the analysis will provide a methodological basis for reassessing vehicle subsystem confidence targets. An ongoing annual analysis currently compares the probability of existing spares exceeding the total expected unit demand of the Orbital Replacement Unit (ORU) in functional hierarchies approximating the vehicle subsystems. In cases where the functional hierarchies availability does not meet subsystem confidence targets, the current sparing analysis further identifies which ORUs may require additional spares to extend the life of the ISS. The resulting probability is dependent upon hardware reliability estimates. However, the ISS hardware fleet carries considerable epistemic uncertainty (uncertainty in the knowledge of the true hardware failure rate), which does not currently factor into the annual sparing analysis. The existing confidence targets may be conservative. This paper will also discuss how confidence targets may be relaxed based on the inclusion of epistemic uncertainty for each ORU. The paper will conclude with strengths and limitations for implementing the analytical approach in sustaining the ISS through end of life, 2020 and beyond.

Anderson, Leif↗
NASA NTRS2016

A42F-03: Small-Scale Variability in Tropical Tropopause Layer Humidity

Recent advances in statistical parameterizations of cirrus cloud processes for use in global models are highlighting the need for information about small-scale fluctuations in upper tropospheric humidity and the physical processes that control the humidity variability. To address these issues, we have analyzed high-resolution airborne water vapor measurements obtained in the Airborne Tropical TRopopause EXperiment (ATTREX) over the tropical Pacific between 14 and 20 km. Using accurate and precise 1-Hz water vapor measurements along approximately-level aircraft flight legs, we calculate structure functions spanning horizontal scales ranging from about 0.2 to 50 km, and we compare the water vapor variability in the lower (about 14 km) and upper (16-19 km) Tropical Tropopause Layer (TTL). We also compare the magnitudes and scales of variability inside TTL cirrus versus in clear-sky regions. The measurements show that in the upper TTL, water vapor concentration variance is stronger inside cirrus than in clear-sky regions. Using simulations of TTL cirrus formation, we show that small variability in clear-sky humidity is amplified by the strong sensitivity of ice nucleation rate to supersaturation, which results in highly-structured clouds that subsequently drive variability in the water vapor field. In the lower TTL, humidity variability is correlated with recent detrainment from deep convection. The structure functions indicate approximately power-law scaling with spectral slopes ranging from about minus 5 divided by 3, to minus 2.

water vapor↗
DOE OSTI2021

Natively Periodic Fast Multipole Method: Approximating the Optimal Green’s Function

The fast multipole method (FMM) obeys periodic boundary conditions "natively" if it uses a periodic Green's function for computing the multipole expansion in the interaction zone of each FMM oct-tree node. One can define the "optimal" Green's function for such a method that results in the numerical solution that converges to the equivalent particle-mesh (PM) solution in the limit of sufficiently high order of multipoles. A discrete functional equation for the optimal Green's function can be derived, but is not practically useful as methods for its solution are not known. Instead, this paper presents an approximation for the optimal Green's function that is accurate to better than 10 -3 in ${L}_{\mathrm{MAX}}$ norm and 10 -4 in L 2 norm for practically useful multipole counts. Such an approximately optimal Green's function offers a practical way for implementing the FMM with periodic boundary conditions natively, without the need to compute lattice sums or to rely on hybrid FMM-PM approaches.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2014

On Formulations of Discontinuous Galerkin and Related Methods for Conservation Laws

A formulation for the discontinuous Galerkin (DG) method that leads to solutions using the differential form of the equation (as opposed to the standard integral form) is presented. The formulation includes (a) a derivative calculation that involves only data within each cell with no data interaction among cells, and (b) for each cell, corrections to this derivative that deal with the jumps in fluxes at the cell boundaries and allow data across cells to interact. The derivative with no interaction is obtained by a projection, but for nodal-type methods, evaluating this derivative by interpolation at the nodal points is more economical. The corrections are derived using the approximate (Dirac) delta functions. The formulation results in a family of schemes: different approximate delta functions give rise to different methods. It is shown that the current formulation is essentially equivalent to the flux reconstruction (FR) formulation. Due to the use of approximate delta functions, an energy stability proof simpler than that of Vincent, Castonguay, and Jameson (2011) for a family of schemes is derived. Accuracy and stability of resulting schemes are discussed via Fourier analyses. Similar to FR, the current formulation provides a unifying framework for high-order methods by recovering the DG, spectral difference (SD), and spectral volume (SV) schemes. It also yields stable, accurate, and economical methods.

Huynh, H. T.↗
DOE OSTI2015

Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo

We have applied the many-body ab initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure and the energetics of the oxygen vacancy, zinc interstitial, and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory (DFT) approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O{sub 2}, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗