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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Optical properties of a diamond NV color center from capped embedded multiconfigurational correlated wavefunction theory

Diamond defects are among the most promising qubits. Modeling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density functional embedding theory (capped-DFET) with the multiconfigurational n-electron valence second-order perturbation theory to characterize the electronic excitation energies for different spin manifolds of the well-characterized negatively charged substitutional N defect adjacent to a vacancy (V C ) in diamond (N C V C − ). We successfully reproduce vertical excitation energies for both triplet and singlet states of N C V C − with errors < 0.1 eV. Unlike other embedding methods, capped-DFET exhibits robust predictions that are approximately independent of the embedded cluster size: it only requires a cluster to contain the defect atoms and their nearest neighbors (as small as a 40-atom capped cluster). Furthermore, our method is free from slowly converging Coulomb interactions between charged defects, and thus also only weakly dependent on supercell size.

Chemistry↗
NASA NTRS1991

A parallel vectorized implementation of triple excitations in CCSD(T) - Application to the binding energies of the AlH3, AlH2F, AlHF2 and AlF3 dimers

An efficient method for various noniterative estimates of connected triple excitations in coupled-cluster theory is outlined and related to a similar expression occurring in Moller-Plesset perturbation theory. The method is highly vectorized and capable of utilizing multiple processors on a shared-memory machine, leading to computational rates in excess of one billion floating-point operations per second on four processors of a CRAY Y-MP. Using the new procedure, the binding energies of the D(2h) diborane-type dimers of AlH3, AlH2F, AlHF2, and AlF3 have been determined to be 32, 40, 20, and 47 kcal/mol, respectively. For Al2F6, the correlation procedure includes 232 molecular orbitals and over 1.5 x 10 to the 6th single and double coupled-cluster amplitudes, effectively accounting for over 2 x 10 to the 9th connected triple excitations.

Rendell, Alistair P.↗
NASA NTRS1990

The Mach number of the cosmic flow - A critical test for current theories

A new cosmological, self-contained test using the ratio of mean velocity and the velocity dispersion in the mean flow frame of a group of test objects is presented. To allow comparison with linear theory, the velocity field must first be smoothed on a suitable scale. In the context of linear perturbation theory, the Mach number M(R) which measures the ratio of power on scales larger than to scales smaller than the patch size R, is independent of the perturbation amplitude and also of bias. An apparent inconsistency is found for standard values of power-law index n = 1 and cosmological density parameter Omega = 1, when comparing values of M(R) predicted by popular models with tentative available observations. Nonstandard models based on adiabatic perturbations with either negative n or small Omega value also fail, due to creation of unacceptably large microwave background fluctuations.

Ostriker, Jeremiah P.↗
DOE OSTI2026

Simulation budgeting for hybrid effective field theories

In this work, we forecast the number of, and requirements on, N-body simulations needed to train hybrid effective field theory (HEFT) emulators for a range of use cases, using a hybrid of HMcode and perturbation theory as a surrogate model. Our accuracy goals, determined with careful consideration of statistical and systematic uncertainties, are 1% accurate in the high-likelihood range of cosmological parameters, and 2% accurate over a broader parameter space volume for k < 1 h Mpc -1 and z < 3. Focusing in part on the 8-parameter w 0 w a CDM+ m ν cosmological model, we find that < 225 simulations are required to meet our error goals over our wide parameter space, including models with rapidly evolving dark energy, given our simulation and emulator recommendations. For a more restricted parameter space volume, as few as 80 simulations are sufficient. We additionally present simulation forecasts for example use cases, and make the code used in our analyses publicly available. These results offer practical guidance for efficient emulator design and simulation budgeting in future cosmological analyses.

cosmological parameters from LSS↗
DOE OSTI2025

The three-point form factor of Tr ϕ 3 to six loops

We study the three-point form factor of the length-three half-BPS operator (Tr ϕ 3 ) in planar $\mathcal{N}$ = 4 Super-Yang-Mills theory, using analyticity and integrability methods. We find that the functions describing the form factor in perturbation theory live in the same restrictive space of multiple polylogarithms as the one describing the form factor of the stress-tensor operator (Tr ϕ 2 ). Furthermore, we find that the leading-order data in the collinear limit provided by the form factor operator product expansion (FFOPE) is enough to fix the form factor uniquely, at least through six loops. We perform various tests of our results using the subleading FFOPE corrections. We also analyze the form factor in the Regge limit where two Mandelstam invariants are large; we obtain a compact representation for the form factor in this limit which is valid to all orders in the coupling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Impact of hole polaron formation on excitonic transitions in MgO from first principles

Here, we present a first-principles investigation of the excitonic properties of magnesia (MgO), an ionic insulator known to host hole polarons. We combine a density functional theory-based approach for structural relaxation in the presence of the hole and many-body perturbation theory to describe the excitonic properties. We determine that the hole polaron introduces new in-gap occupied states 0.6–0.8 eV above the valence band maximum that lead to two low-energy peaks in the optical spectrum. The predicted redshift of the lowest-energy transition due to polaron formation of 0.8 eV agrees well with the experimental Stokes shift of 0.8–0.9 eV. Analysis of the exciton wave function indicates that the electron-hole pair consists of a localized hole and delocalized electron, but that the wave function retains its Wannier-Mott character even in the presence of the hole polaron. Our study demonstrates that combining these previously established methods allows for a relatively computationally inexpensive approach to studying the exciton polaron in materials where only one charge carrier forms a polaron.

electronic structure↗
DOE OSTI2026

Distinct magneto-optical response of Frenkel and Wannier excitons in CrSBr

Excitons in recently discovered two-dimensional magnetic semiconductors have emerged as a promising vehicle for optoelectronic and spin-photonic applications. To exploit novel possibilities magnetic degrees of freedom offer, insight into the interplay of magnetism, lattice and optical excitations becomes essential. We consider Chromium Sulphur Bromide, which has two kinds of excitons, X B at 1.8 eV and X A at 1.38 eV. Here we show, through a combination of many body perturbation theory and experiment, that X B is an order of magnitude more sensitive to magnetic and lattice perturbations than X A . We trace the difference to the latter being localised (Frenkel-like), while the former is delocalised (Wannier-Mott-like) – a coexistence rarely seen in two-dimensional materials. This finding is supported by the strong temperature and magnetic field (up to 85 Tesla) dependent shifts in optical response for X B (much smaller for X A ), and we show it is related to X B ’s tendency for delocalisation (in-plane and out-of-plane) and enhanced coupling with Ag phonon modes.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Roadmap on methods and software for electronic structure based simulations in chemistry and materials

This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Each contribution addresses the status of a particular area, as well as current challenges and anticipated future advances, with a particular eye towards software related aspects and providing key references for further reading. Foundational sections cover density functional theory and its implementation in real-world simulation frameworks, Green's function based many-body perturbation theory, wave-function based and stochastic electronic structure approaches, relativistic effects and semiempirical electronic structure theory approaches. Subsequent sections cover nuclear quantum effects, real-time propagation of the electronic structure, challenges for computational spectroscopy simulations, and exploration of complex potential energy surfaces. The final sections summarize practical aspects, including computational workflows for complex simulation tasks, the impact of current and future high-performance computing architectures, software engineering practices, education and training to maintain and broaden the community, as well as the status of and needs for electronic structure based modeling from the vantage point of industry environments. Overall, the field of electronic structure software and method development continues to unlock immense opportunities for future scientific discovery, based on the growing ability of computations to reveal complex phenomena, processes and properties that are determined by the make-up of matter at the atomic scale, with high precision.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Semianalytical Propagation of Satellite Orbits about an Arbitrary Central Body

Precision mean element (PME) satellite theories play a key role in orbit dynamics analyses. These theories employ: nonsingular orbital elements comprehensive force models Generalized Method of Averaging Numerical interpolation concepts The Draper Semianalytical Satellite Theory (DSST) (Refs. 1 - 6), whose development was led by the author, and the independently-developed Universal Semianalytical Method (USM) (Ref. 7) are examples of such theories. These theories provide the capability to tailor the force modeling to meet the desired computational speed vs. accuracy trade-off. The flexibility of such theories is demonstrated by their ability to include complicated atmosphere density models and spacecraft models in the perturbation theory context. The value of high speed satellite theories, in this era of computational plenty, is that they allow new ways of looking at astrodynamical problems such as orbit design (Refs. 8, 9) and atmosphere density updating (Refs. 10, 11). In the mid to late-1980 s, the geodynamics community led the development of very precise geopotential models such as GEM T2 and GEM T3 (Ref. 12), and with the subsequent analysis of the TOPEX flight data, JGM-2 and JGM-3 (Ref. 13). These were high degree and order geopotentials, at least 50 x 50. In 1993, the DSST implementation in the GTDS program was extended to include the 50 x 50 geopotential models (Ref. 14). The 50 x 50 geopotential, J2000 integration coordinate system, and solid Earth tide capabilities were integrated in GTDS by Scott Carter (Ref. 15). This capability demonstrated 1 m accuracy versus the TOPEX Precise Orbit Ephemerides. Subsequently the DSST Standalone program was also extended to include high degree and order geopotential models (Ref. 5). More recently GTDS has been hosted in the Linux PC environment. However, all of these efforts have been limited to modeling the motion of an artificial Earth satellite. They did not consider the additional complexities associated with lunar, planetary, or other natural satellite orbiters. Such complexities include: additional coordinate systems (associated with the direction of the north pole of rotation and the prime meridian of the new central bodies) (Ref. 16) normalized gravity model coefficients (desirable for high degree and order fields) (Ref. 17) indirect oblateness

Cefola, Paul J.↗
DOE OSTI2024

On a class of selection rules without group actions in field theory and string theory

We discuss a class of selection rules which i) do not come from group actions on fields, ii) are exact at tree level in perturbation theory, iii) are increasingly violated as the loop order is raised, and iv) eventually reduce to selection rules associated with an ordinary group symmetry. We start from basic field-theoretical examples in which fields are labeled by conjugacy classes rather than representations of a group, and discuss generalizations using fusion algebras or hypergroups. We also discuss how such selection rules arise naturally in string theory, such as for non-Abelian orbifolds or other cases with non-invertible worldsheet symmetries.

Kaidi, Justin (ORCID:0000000161440729)↗
NASA NTRS1996

The Evolution of Finite Amplitude Wavetrains in Plane Channel Flow

We consider a viscous incompressible fluid flow driven between two parallel plates by a constant pressure gradient. The flow is at a finite Reynolds number, with an 0(l) disturbance in the form of a traveling wave. A phase equation approach is used to discuss the evolution of slowly varying fully nonlinear two dimensional wavetrains. We consider uniform wavetrains in detail, showing that the development of a wavenumber perturbation is governed by Burgers equation in most cases. The wavenumber perturbation theory, constructed using the phase equation approach for a uniform wavetrain, is shown to be distinct from an amplitude perturbation expansion about the periodic flow. In fact we show that the amplitude equation contains only linear terms and is simply the heat equation. We review, briefly, the well known dynamics of Burgers equation, which imply that both shock structures and finite time singularities of the wavenumber perturbation can occur with respect to the slow scales. Numerical computations have been performed to identify areas of the (wavenumber, Reynolds number, energy) neutral surface for which each of these possibilities can occur. We note that the evolution equations will breakdown under certain circumstances, in particular for a weakly nonlinear secondary flow. Finally we extend the theory to three dimensions and discuss the limit of a weak spanwise dependence for uniform wavetrains, showing that two functions are required to describe the evolution. These unknowns are a phase and a pressure function which satisfy a pair of linearly coupled partial differential equations. The results obtained from applying the same analysis to the fully three dimensional problem are included as an appendix.

Hewitt, R. E.↗
NASA NTRS1985

Source phase shift - A new phenomenon in wave propagation due to anelasticity

The free oscillations of an anelastic earth model due to earthquakes were calculated directly by means of the correspondence principle from wave propagation theory. The formulation made it possible to find the source phase which is not predictable using first order perturbation theory. The predicted source phase was largest for toroidal modes with source components proportional to the radial strain scalar instead of the radial displacement scalar. The source phase increased in relation to the overtone number. In addition, large relative differences were found in the excitation modulus and the phase when the elastic excitation was small. The effect was sufficient to bias estimates of source properties and elastic structure.

Buland, R.↗
NASA NTRS2020

A new model of monodeuterated ethane (C2H5D) spectrum: Enabling sensitive constraints on the D/H in ethane emission in comets

Similar to ethane (C2H6), monodeuterated ethane (C2H5D) has a bright series of Q-branches in the CH stretch region, between about 2960 - 3020 cm (3.38 - 3.31 µm). As the progressions in the different isotopes are slightly offset from one another, the new C2H5D model enables sensitive constrains of the D/H ratio in spectra from comets, in organics across the Solar System and beyond. Specifically, the D/H ratio of organic molecules in comets is a critical cosmogenic indicator, which not only provides insights into the formation processes of our Solar System, but also allows for a test of our understanding of solid-state astrochemistry. High D/H ratios are predicted in a number of astrochemical models, which can be benchmarked using the new spectroscopic information of C2H5D and C2H6. We present a quantum band model for C2H5D in the mid-infrared. Our model is based on rotationally resolved spectra of C2H5D and C2H6 obtained at 85K between 2050 - 3050 per cm (4.88 - 3.28 µm) using a Bruker IFS-125HR equipped with a cryogenic Herriott cell at JPL. High-level quantum chemical calculations were carried out at the CCSD(T)/ANO1 level of theory to aid vibrational assignments, with the anharmonic frequencies and vibrational corrections determined from second-order vibrational perturbation theory (VPT2). As a first demonstration of the applicability of the model, we obtained a stringent upper limit to the organic D/H ratio (18.2 VSMOW) in comet C/2007 W1 (Boattini) from high resolution fluorescence spectra obtained with Keck/NIRSPEC.

Kirstin D. Doney↗
NASA NTRS2007

Increased Water Storage at Ice-stream Onsets: A Critical Mechanism?

The interdependence of rapid ice flow, surface topography and the spatial distribution of subglacial water are examined by linking existing theories. The motivation is to investigate whether the acceleration of an ice-stream tributary contains a positive feedback that encourages the retention of subglacial water that leads to faster flow. Periodically varying surface and bed topographies are related through a linear ice-flow perturbation theory for various values of mean surface slope, perturbation amplitude and basal sliding speeds. The topographic variations lead to a periodic variation in hydraulic potential that is used to infer the tendency for subglacial water to be retained in local hydraulic potential minima. If water retention leads to enhanced basal sliding, a positive feedback loop is closed that could explain the transition from slower tributary flow to faster-streaming flow and the sustained downstream acceleration along the tributary-ice-stream system. A sensitivity study illustrates that the same range of topographic wavelengths most effectively transmitted from the bed to the surface also strongly influences the behavior of subglacial water. A lubrication index is defined to qualitatively measure the heterogeneity of the subglacial hydrologic system. Application of this index to field data shows that the transition from tributary to ice stream closely agrees with the location where subglacial water may be first stored.

Bindschadler, Robert↗
NASA NTRS1973

Thermodynamic properties of gases dissolved in electrolyte solutions.

A method based on perturbation theory for mixtures is applied to the prediction of thermodynamic properties of gases dissolved in electrolyte solutions. The theory is compared with experimental data for the dependence of the solute activity coefficient on concentration, temperature, and pressure; calculations are included for partial molal enthalpy and volume of the dissolved gas. The theory is also compared with previous theories for salt effects and found to be superior. The calculations are best for salting-out systems. The qualitative feature of salting-in is predicted by the theory, but quantitative predictions are not satisfactory for such systems; this is attributed to approximations made in evaluating the perturbation terms.

Tiepel, E. W.↗
DOE OSTI2024

Absence of quantization in the circular photogalvanic effect in disordered chiral Weyl semimetals

The circularly polarized photogalvanic effect (CPGE) is studied in chiral Weyl semimetals with short-range quenched disorder. Without disorder, the topological properties of chiral Weyl semimetals lead to quantization of the CPGE, which is a second-order optical response. Furthermore, using a combination of diagrammatic perturbation theory in the continuum and exact numerical calculations via the kernel polynomial method on a lattice model, we show that disorder perturbatively destabilizes the quantization of the CPGE.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗