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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 1,441 records · Page 80
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Predicting band gaps and band-edge positions of oxide perovskites using density functional theory and machine learning

Density functional theory (DFT) within the local or semilocal density approximations, i.e., the local density approximation (LDA) or generalized gradient approximation (GGA), has become a workhorse in the electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet remaining highly inaccurate for predicting band gaps of semiconductors and insulators. The accurate prediction of band gaps using first-principles methods is time consuming, requiring hybrid functionals, quasiparticle GW, or quantum Monte Carlo methods. Efficiently correcting DFT-LDA/GGA band gaps and unveiling the main chemical and structural factors involved in this correction is desirable for discovering novel materials in high-throughput calculations. In this direction, we, in this study, use DFT and machine learning techniques to correct band gaps and band-edge positions of a representative subset of ABO 3 perovskite oxides. Relying on the results of HSE06 hybrid functional calculations as target values of band gaps, we find a systematic band-gap correction of ~1.5 eV for this class of materials, where ~1 eV comes from downward shifting the valence band and ~0.5 eV from uplifting the conduction band. The main chemical and structural factors determining the band-gap correction are determined through a feature selection procedure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Efficient calculation of nuclear spin-rotation constants from auxiliary density functional theory

The computation of the spin-rotation tensor within the framework of auxiliary density functional theory (ADFT) in combination with the gauge including atomic orbital (GIAO) scheme, to treat the gauge origin problem, is presented. For the spin-rotation tensor, the calculation of the magnetic shielding tensor represents the most demanding computational task. Employing the ADFT-GIAO methodology, the central processing unit time for the magnetic shielding tensor calculation can be dramatically reduced. In this work, the quality of spin-rotation constants obtained with the ADFT-GIAO methodology is compared with available experimental data as well as with other theoretical results at the Hartree-Fock and coupled-cluster level of theory. It is found that the agreement between the ADFT-GIAO results and the experiment is good and very similar to the ones obtained by the coupled-cluster single-doubles-perturbative triples-GIAO methodology. With the improved computational performance achieved, the computation of the spin-rotation tensors of large systems or along Born-Oppenheimer molecular dynamics trajectories becomes feasible in reasonable times. Three models of carbon fullerenes containing hundreds of atoms and thousands of basis functions are used for benchmarking the performance. Furthermore, a theoretical study of temperature effects on the structure and spin-rotation tensor of the H{sup 12}C–{sup 12}CH–DF complex is presented. Here, the temperature dependency of the spin-rotation tensor of the fluorine nucleus can be used to identify experimentally the so far unknown bent isomer of this complex. To the best of our knowledge this is the first time that temperature effects on the spin-rotation tensor are investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Generation of longitudinal current by a transverse electromagnetic field in classical and quantum plasmas

A distribution function for collisionless plasma is derived from the Vlasov kinetic equation in the quadratic approximation with respect to the electromagnetic field. Formulas for calculation of the electric current at an arbitrary temperature (arbitrary degree of degeneration of the electron gas) are deduced. The case of small wavenumbers is considered. It is shown that nonlinearity leads to the generation of an electric current directed along the wave vector. This longitudinal current is orthogonal to the classical transverse current, well known in the linear theory. A distribution function for collisionless quantum plasma is derived from the kinetic equation with the Wigner integral in the quadratic approximation with respect to the vector potential. Formulas for calculation of the electric current at an arbitrary temperature are deduced. The case of small wavenumbers is considered. It is shown that, at small values of the wavenumber, the value of the longitudinal current for quantum plasma coincides with that for classical plasma. The dimensionless currents in quantum and classical plasmas are compared graphically.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Frozen flux violation, electron demagnetization and magnetic reconnection

We argue that the analogue in collisionless plasma of the collisional diffusion region of magnetic reconnection is properly defined in terms of the demagnetization of the plasma electrons that enable “frozen flux” slippage to occur. This condition differs from the violation of the “frozen-in” condition, which only implies that two fluid effects are involved, rather than the necessary slippage of magnetic flux as viewed in the electron frame. Using 2D Particle In Cell (PIC) simulations, this approach properly finds the saddle point region of the flux function. Our demagnetization conditions are the dimensionless guiding center approximation expansion parameters for electrons which we show are observable and determined locally by the ratio of non-ideal electric to magnetic field strengths. Proxies for frozen flux slippage are developed that (a) are measurable on a single spacecraft, (b) are dimensionless with theoretically justified threshold values of significance, and (c) are shown in 2D simulations to recover distinctions theoretically possible with the (unmeasurable) flux function. A new potentially observable dimensionless frozen flux rate, Λ{sub Φ}, differentiates significant from anecdotal frozen flux slippage. A single spacecraft observable, ϒ, is shown with PIC simulations to be essentially proportional to the unobservable local Maxwell frozen flux rate. This relationship theoretically establishes electron demagnetization in 3D as the general cause of frozen flux slippage. In simple 2D cases with an isolated central diffusion region surrounded by separatrices, these diagnostics uniquely identify the traditional diffusion region (without confusing it with the two fluid “ion-diffusion” region) and clarify the role of the separatrices where frozen flux violations do occur but are not substantial. In the more complicated guide and asymmetric 2D cases, substantial flux slippage regions extend out along, but inside of, the preferred separatrices, demonstrating that Λ{sub Φ} ≠ 0 violations are present over significant distances (in ion inertial units) from the separator identified by the 2D flux function; these violations are, however, generally weaker than seen at known separators in 2D simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Conditional symmetries in axisymmetric quantum cosmologies with scalar fields and the fate of the classical singularities

In this paper, the classical and quantum solutions of some axisymmetric cosmologies coupled to a massless scalar field are studied in the context of minisuperspace approximation. In these models, the singular nature of the Lagrangians entails a search for possible conditional symmetries. These have been proven to be the simultaneous conformal symmetries of the supermetric and the superpotential. The quantization is performed by adopting the Dirac proposal for constrained systems, i.e. promoting the first-class constraints to operators annihilating the wave function. To further enrich the approach, we follow [1] and impose the operators related to the classical conditional symmetries on the wave function. These additional equations select particular solutions of the Wheeler-DeWitt equation. In order to gain some physical insight from the quantization of these cosmological systems, we perform a semiclassical analysis following the Bohmian approach to quantum theory. The generic result is that, in all but one model, one can find appropriate ranges of the parameters, so that the emerging semiclassical geometries are non-singular. An attempt for physical interpretation involves the study of the effective energy-momentum tensor which corresponds to an imperfect fluid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Positivity of the Spectral Densities of Retarded Floquet Green Functions

Periodically driven nonequilibrium many-body systems are interesting because they have quasi-energy spectra, which can be tailored by controlling the external driving fields. We derive the general spectral representation of retarded Green functions in the Floquet regime, thereby generalizing the well-known Lehmann representation from equilibrium many-body physics. Here, the derived spectral Floquet representation allows us to prove the non-negativity of spectral densities and to determine exact spectral sum rules, which can be employed to benchmark the accuracy of approximations to the exact Floquet many-body Green functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Permafrost microbial communities and functional genes are structured by latitudinal and soil geochemical gradients

Permafrost underlies approximately one quarter of Northern Hemisphere terrestrial surfaces and contains 25–50% of the global soil carbon (C) pool. Permafrost soils and the C stocks within are vulnerable to ongoing and future projected climate warming. The biogeography of microbial communities inhabiting permafrost has not been examined beyond a small number of sites focused on local-scale variation. Permafrost is different from other soils. Perennially frozen conditions in permafrost dictate that microbial communities do not turn over quickly, thus possibly providing strong linkages to past environments. Thus, the factors structuring the composition and function of microbial communities may differ from patterns observed in other terrestrial environments. Here, we analyzed 133 permafrost metagenomes from North America, Europe, and Asia. Permafrost biodiversity and taxonomic distribution varied in relation to pH, latitude and soil depth. The distribution of genes differed by latitude, soil depth, age, and pH. Genes that were the most highly variable across all sites were associated with energy metabolism and C-assimilation. Specifically, methanogenesis, fermentation, nitrate reduction, and replenishment of citric acid cycle intermediates. This suggests that adaptations to energy acquisition and substrate availability are among some of the strongest selective pressures shaping permafrost microbial communities. The spatial variation in metabolic potential has primed communities for specific biogeochemical processes as soils thaw due to climate change, which could cause regional- to global- scale variation in C and nitrogen processing and greenhouse gas emissions.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Evaluating marginal likelihood with thermodynamic integration method and comparison with several other numerical methods

Evaluating marginal likelihood is the most critical and computationally expensive task, when conducting Bayesian model averaging to quantify parametric and model uncertainties. The evaluation is commonly done by using Laplace approximations to evaluate semianalytical expressions of the marginal likelihood or by using Monte Carlo (MC) methods to evaluate arithmetic or harmonic mean of a joint likelihood function. This study introduces a new MC method, i.e., thermodynamic integration, which has not been attempted in environmental modeling. Instead of using samples only from prior parameter space (as in arithmetic mean evaluation) or posterior parameter space (as in harmonic mean evaluation), the thermodynamic integration method uses samples generated gradually from the prior to posterior parameter space. This is done through a path sampling that conducts Markov chain Monte Carlo simulation with different power coefficient values applied to the joint likelihood function. The thermodynamic integration method is evaluated using three analytical functions by comparing the method with two variants of the Laplace approximation method and three MC methods, including the nested sampling method that is recently introduced into environmental modeling. The thermodynamic integration method outperforms the other methods in terms of their accuracy, convergence, and consistency. The thermodynamic integration method is also applied to a synthetic case of groundwater modeling with four alternative models. The application shows that model probabilities obtained using the thermodynamic integration method improves predictive performance of Bayesian model averaging. As a result, the thermodynamic integration method is mathematically rigorous, and its MC implementation is computationally general for a wide range of environmental problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

The impacts of convex piecewise linear cost formulations on AC optimal power flow

Despite strong connections through shared application areas, research efforts on power market optimization (e.g., unit commitment) and power network optimization (e.g., optimal power flow) remain largely independent. A notable illustration of this is the treatment of power generation cost functions, where nonlinear network optimization has largely used polynomial representations and market optimization has adopted piecewise linear encodings. This work combines state-of-the-art results from both lines of research to understand the best mathematical formulations of the nonlinear AC optimal power flow problem with piecewise linear generation cost functions. An extensive numerical analysis of non-convex models, linear approximations, and convex relaxations across fifty-four realistic test cases illustrates that nonlinear optimization methods are surprisingly sensitive to the mathematical formulation of piecewise linear functions. The results indicate that a poor formulation choice can slow down algorithm performance by a factor of ten, increasing the runtime from seconds to minutes. Furthermore, these results provide valuable insights into the best formulations of nonlinear optimal power flow problems with piecewise linear cost functions, an important step towards building a new generation of energy markets that incorporate the nonlinear AC power flow model.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2015

Theoretical calculations of rotationally inelastic collisions of He with NaK(A {sup 1}Σ{sup +}): Transfer of population, orientation, and alignment

We have performed extensive calculations to investigate thermal energy, rotationally inelastic collisions of NaK (A{sup 1}Σ{sup +}) with He. We determined a potential energy surface using a multi-reference configuration interaction wave function as implemented by the GAMESS electronic structure code, and we have performed coupled channel scattering calculations using the Arthurs and Dalgarno formalism. We also calculate the Grawert coefficients B{sub λ}(j, j′) for each j → j′ transition. These coefficients are used to determine the probability that orientation and alignment are preserved in collisions taking place in a cell environment. The calculations include all rotational levels with j or j′ between 0 and 50, and total (translational and rotational) energies in the range 0.0002–0.0025 a.u. (∼44–550 cm{sup −1}). The calculated cross sections for transitions with even values of Δj tend to be larger than those for transitions with odd Δj, in agreement with the recent experiments of Wolfe et al. (J. Chem. Phys. 134, 174301 (2011)). The calculations of the energy dependence of the cross sections and the calculations of the fraction of orientation and alignment preserved in collisions also exhibit distinctly different behaviors for odd and even values of Δj. The calculations also indicate that the average fraction of orientation or alignment preserved in a transition becomes larger as j increases. We interpret this behavior using the semiclassical model of Derouard, which also leads to a simple way of visualizing the distribution of the angles between the initial and final angular momentum vectors j and j′. Finally, we compare the exact quantum results for j → j′ transitions with results based on the simpler, energy sudden approximation. That approximation is shown to be quite accurate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Kinetic-energy release of fragments from electron-impact dissociation of the molecular hydrogen ion and its isotopologues

We calculate here the kinetic-energy release distributions of fragments produced for electron-impact dissociation of the vibrationally excited molecular hydrogen ion ${{\mathrm{H}}_{2}}^{+}$ and its isotopologues ${{\mathrm{D}}_{2}}^{+}$ and ${{\mathrm{T}}_{2}}^{+}$. Here we apply the adiabatic-nuclei convergent close-coupling method and compare results with several different methods, including the ${\delta}$ approximation. Results are presented for a number of dissociative excitation transitions and dissociative ionization as a function of the initial vibrational state of the molecule. We confirm that the square root approximation is a good approximation for the adiabatic-nuclei kinetic-energy release cross sections of ${{\mathrm{H}}_{2}}^{+}$. Agreement with experiment, where available, is good.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Time-dependent density-functional theory study on nonlocal electron stopping for inertial confinement fusion

Understanding laser–target coupling is of the utmost importance for achieving high performance in laser-direct-drive (LDD) inertial confinement fusion (ICF) experiments. Thus, accurate modeling of electron transport and deposition through ICF-relevant materials and conditions is necessary to quantify the total thermal conduction and ablation. The stopping range is a key transport quantity used in thermal conduction models; in this work, we review the overall role that the electron mean free path (MFP) plays in thermal conduction and hydrodynamic simulations. The currently used modified Lee–More model employs various physics approximations. We discuss a recent model that uses time-dependent density functional theory (TD-DFT) to eliminate these approximations in both the calculation of the electron stopping power and corresponding MFP in conduction zone polystyrene (CH) plasma. In general, the TD-DFT calculations showed a larger MFP (lower stopping power) than the standard modified Lee–More model. Using the TD-DFT results, an analytical model for the electron deposition range, λTD−DFT(ρ,T,K), was devised for CH plasmas between ρ=[0.05−1.05] g/cm3, kBT=[100−1000] eV. We implemented this model into LILAC, for simulations of a National Ignition Facility-scale LDD implosion and compared key physics quantities to ones obtained by simulations using the standard model. The implications of the obtained results and the path moving forward to calculate this same quantity in conduction-zone deuterium–tritium plasmas are further discussed, to hopefully close the understanding gap for laser target coupling in LDD-ICF simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Assessment of electronic structure methods for the determination of the ground spin states of Fe( ii ), Fe( iii ) and Fe( iv ) complexes

Our ability to understand and simulate the reactions catalyzed by iron depends strongly on our ability to predict the relative energetics of spin states. In this work, we studied the electronic structures of Fe 2+ ion, gaseous FeO and 14 iron complexes using Kohn–Sham density functional theory with particular focus on determining the ground spin state of these species as well as the magnitudes of relevant spin-state energy splittings. The 14 iron complexes investigated in this work have hexacoordinate geometries of which seven are Fe(II), five are Fe(III) and two are Fe(IV) complexes. These are calculated using 20 exchange–correlation functionals. In particular, we use a local spin density approximation (LSDA) – GVWN5, four generalized gradient approximations (GGAs) – BLYP, PBE, OPBE and OLYP, two non-separable gradient approximations (NGAs) – GAM and N12, two meta-GGAs – M06-L and M11-L, a meta-NGA – MN15-L, five hybrid GGAs – B3LYP, B3LYP*, PBE0, B97-3 and SOGGA11-X, four hybrid meta-GGAs – M06, PW6B95, MPW1B95 and M08-SO and a hybrid meta-NGA – MN15. The density functional results are compared to reference data, which include experimental results as well as the results of diffusion Monte Carlo (DMC) calculations and ligand field theory estimates from the literature. For the Fe 2+ ion, all functionals except M11-L correctly predict the ground spin state to be quintet. However, quantitatively, most of the functionals are not close to the experimentally determined spin-state splitting energies. For FeO all functionals predict quintet to be the ground spin state. For the 14 iron complexes, the hybrid functionals B3LYP, MPW1B95 and MN15 correctly predict the ground spin state of 13 out of 14 complexes and PW6B95 gets all the 14 complexes right. Here, the local functionals, OPBE, OLYP and M06-L, predict the correct ground spin state for 12 out of 14 complexes. Two of the tested functionals are not recommended to be used for this type of study, in particular M08-SO and M11-L, because M08-SO systematically overstabilizes the high spin state, and M11-L systematically overstabilizes the low spin state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Activation of N 2 on Manganese Nitride-Supported Ni 3 and Fe 3 Clusters and Relevance to Ammonia Formation

Dual-site models were constructed to represent manganese nitride (Mn 4 N)-supported Ni 3 and Fe 3 clusters for NH 3 synthesis. Density functional theory calculations produced an energy barrier of approximately 0.55 eV for N–N bond activation at the interfacial nitrogen vacancy sites (N v ); also, the hydrogenation and removal of interfacial N is promoted by earth-abundant Ni and Fe metals. Steady-state microkinetic modeling revealed that the turnover frequencies of NH 3 production follow an order of Fe 3 @Mn 4 N ≈ Ni 3 @Mn 4 N > Mn 4 N > Fe >> Ni. Moreover, we present clear evidence that, before NH 3 formation, NH migrates from N v onto the metallic sites. Using N binding energy (BE N ) and the transition-state energy of N 2 activation (E TS ) as descriptors, we concluded that the beneficial effects owing to interfacial N v sites are the most pronounced when BE N is either too strong or too weak while E TS is high; otherwise, excessive N v sites may hinder catalyst performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Some new function spaces of variable smoothness

A new Besov space of variable smoothness is introduced on which the norm is defined in terms of difference relations. This space is shown to be the trace of a weighted Sobolev space with a weight in the corresponding Muckenhoupt class. Methods of nonlinear spline approximation are applied to derive an atomic decomposition theorem for functions in a Besov space of variable smoothness. A complete description of traces on the hyperplane of a Besov space of variable smoothness and of a weighted Besov space with a weight in the corresponding Muckenhoupt class is given. Bibliography: 27 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Thermodynamics of Uranium Tri-Iodide from Density-Functional Theory

Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, are addressed with orbital polarization. The electronic structure indicates anti-ferromagnetism, in agreement with neutron diffraction, with band gaps and a non-metallic system. Furthermore, the formation energy, atomic volume, crystal structure, and heat capacity are calculated in reasonable agreement with experiments, whereas for the elastic constants experimental data are unavailable for comparison. The thermodynamical properties are modeled within a quasi-harmonic approximation and the heat capacity and Gibbs free energy as functions of temperature agree with available calculation of phase diagram (CALPHAD) thermodynamic assessment of the experimental data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange

We report on the use of the adaptively compressed exchange (ACE) operator to accelerate many-body perturbation theory (MBPT) calculations, including G 0 W 0 and the Bethe–Salpeter equation (BSE), for hybrid density functional theory starting points. We show that by approximating the exact exchange operator with the low-rank ACE operator, substantial computational savings can be achieved with systematically controllable errors in the quasiparticle energies computed with full-frequency G 0 W 0 and the optical absorption spectra and vertical excitation energies computed by solving the BSE within density matrix perturbation theory. Our implementation makes use of the ACE-accelerated electronic Hamiltonian to carry out both G 0 W 0 and BSE without explicitly computing empty states. We show the robustness of the approach and present the computational gains obtained on both the central processing unit and graphics processing unit nodes. In conclusion, our work will facilitate the exploration and evaluation of fine-tuned hybrid starting points aimed at enhancing the accuracy of MBPT calculations without involving computationally demanding self-consistency in Hedin’s equations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Galilean invariant resummation schemes of cosmological perturbations

Many of the methods proposed so far to go beyond Standard Perturbation Theory break invariance under time-dependent boosts (denoted here as extended Galilean Invariance, or GI). This gives rise to spurious large scale effects which spoil the small scale predictions of these approximation schemes. By using consistency relations we derive fully non-perturbative constraints that GI imposes on correlation functions. We then introduce a method to quantify the amount of GI breaking of a given scheme, and to correct it by properly tailored counterterms. Finally, we formulate resummation schemes which are manifestly GI, discuss their general features, and implement them in the so called Time-Flow, or TRG, equations.

79 ASTRONOMY AND ASTROPHYSICS↗