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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 OSTI2025

Hydrogen Bond Benchmark: Focal‐Point Analysis and Assessment of DFT Functionals

We performed a hierarchical, convergent ab initio benchmark study and systematically analyzed the performance of density functional approximations for describing hydrogen bonds in small neutral, cationic, and anionic complexes, as well as in larger systems involving amide, urea, deltamide, and squaramide moieties. Focal point analyses (FPA), extrapolating to the ab initio limit, were carried out using correlated wave function methods up to CCSDT(Q) for the small complexes and CCSD(T) for the larger systems, together with correlation-consistent Gaussian basis sets up to the complete basis set limit. Optimized geometries and vibrational frequencies were obtained at the CCSD(T) level. The resulting FPA hydrogen-bond energies converge within a few tenths of a kcal mol −1 . These reference data were used to evaluate 60 density functionals (including 12 dispersion-corrected), spanning the local-density approximation (LDA), generalized gradient approximations (GGAs), meta-GGAs, hybrids, meta-hybrids, double-hybrids, and range-separated hybrids. Overall, the meta-hybrid M06-2X provides the best performance for both hydrogen bond energies and geometries, while the dispersion-corrected GGAs BLYP-D3(BJ) and BLYP-D4 also yield accurate hydrogen-bond data and can serve as cost-effective options for studying large and complex systems.

coupled cluster theory↗
DOE OSTI2022

Multireference Methods are Realistic and Useful Tools for Modeling Catalysis

Abstract Highly correlated systems, in particular those that include transition metals, are ubiquitous in catalysis. The significant static correlation found in such systems is often poorly accounted for using Kohn Sham density functional theory methods, as they are single determinantal in nature. Applications to catalysis of more rigorous and appropriate multiconfigurational methods have been reported in select instances, but their use remains rare. We discuss obstacles that hinder the routine application of multireference (MR) wave function theoretical calculations to catalytic systems and the current state of the art with respect to removing those obstacles.

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

The benzene⋯naphthalene complex: A more challenging system than the benzene dimer for newly developed computational methods

High-level coupled cluster singles, doubles, and perturbative triples [CCSD(T)] computations with up to the aug-cc-pVQZ basis set (1924 basis functions) and various extrapolations toward the complete basis set (CBS) limit are presented for the sandwich, T-shaped, and parallel-displaced benzene⋯naphthalene complex. Using the CCSD(T)/CBS interaction energies as a benchmark, the performance of some newly developed wave function and density functional theory methods has been evaluated. The best performing methods were found to be the dispersion-corrected PBE0 functional (PBE0-D3) and spin-component scaled zeroth-order symmetry-adapted perturbation theory (SCS-SAPT0). The success of SCS-SAPT0 is very encouraging because it provides one method for energy component analysis of π-stacked complexes with 200 atoms or more. Most newly developed methods do, however, overestimate the interaction energies. The results of energy component analysis show that interaction energies are overestimated mainly due to the overestimation of dispersion energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Chiral Dynamics and Transverse Peripheral Densities

We study the transverse charge and current densities in the periphery of the nucleon where they are governed by universal chiral dynamics. The large?distance asymptotics of the densities are derived from the spectral functions of the Dirac and Pauli form factors near the threshold at t = 4M?2 obtained from invariant chiral perturbation theory. In the equivalent light?front formulation, the peripheral densities arise from large?size ?N configurations in the nucleon?s light?front wave function obtained from the chiral Lagrangian. We compute the chiral component of the charge and current densities and explain their order?of?magnitude in the chiral expansion. We also discuss the role of ?? intermediate states in the large Nc limit and the heavy?baryon expansion of peripheral densities, and comment on progress extending an analogous analysis concerning transverse densities from form factors of the energy-momentum tensor and its connections with studies on GPDs.

Granados, Carlos↗
DOE OSTI2022

Weighted nodal domain averages of eigenstates for quantum Monte Carlo and beyond

In this report we study the nodal properties of many-body eigenstates of stationary Schrödinger equation that affect the accuracy of real-space quantum Monte Carlo calculations. In particular, we introduce weighted nodal domain averages that provide a new probe of nodal surfaces beyond the usual expectations. Particular choices for the weight function reveal, for example, that the difference between two arbitrary fermionic eigenvalues is given by the nodal hypersurface integrals normalized by overlaps with the bosonic ground state of the given Hamiltonian. Noninteracting and fully interacting Be atom with corresponding almost exact and approximate wave functions are used to illustrate several aspects of these concepts. Variational formulations that employ different weights are proposed for prospective improvement of nodes in variational and fixed-node diffusion Monte Carlo calculations.

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

Shadow Lagrangian dynamics for superfluidity

Motivated by a similar approach for Born-Oppenheimer molecular dynamics, this paper proposes an extended "shadow" Lagrangian density for quantum states of superfluids. The extended Lagrangian contains an additional field variable that is forced to follow the wave function of the quantum state through a rapidly oscillating extended harmonic oscillator. By considering the adiabatic limit for large frequencies of the harmonic oscillator, we can derive the two equations of motions, a Schrödinger-type equation for the quantum state and a wave equation for the extended field variable. The equations are coupled in a nonlinear way, but each equation individually is linear with respect to the variable that it defines. The computational advantage of this new system is that it can be easily discretized using linear time stepping methods, where we propose to use a Crank-Nicolson-type approach for the Schrödinger equation and an extended leapfrog scheme for the wave equation. Furthermore, the difference between the quantum state and the extended field variable defines a consistency error that should go to zero if the frequency tends to infinity. By coupling the time-step size in our discretization to the frequency of the harmonic oscillator we can extract an easily computable consistency error indicator that can be used to estimate the numerical error without additional costs. The findings are illustrated in numerical experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2000

Multi-Disciplinary Design Optimization Using WAVE

The current preliminary design tools lack the product performance, quality and cost prediction fidelity required to design Six Sigma products. They are also frequently incompatible with the tools used in detailed design, leading to a great deal of rework and lost or discarded data in the transition from preliminary to detailed design. Thus, enhanced preliminary design tools are needed in order to produce adequate financial returns to the business. To achieve this goal, GEAE has focused on building the preliminary design system around the same geometric 3D solid model that will be used in detailed design. With this approach, the preliminary designer will no longer convert a flowpath sketch into an engine cross section but rather, automatically create 3D solid geometry for structural integrity, life, weight, cost, complexity, producibility, and maintainability assessments. Likewise, both the preliminary design and the detailed design can benefit from the use of the same preliminary part sizing routines. The design analysis tools will also be integrated with the 3D solid model to eliminate manual transfer of data between programs. GEAE has aggressively pursued the computerized control of engineering knowledge for many years. Through its study and validation of 3D CAD programs and processes, GEAE concluded that total system control was not feasible at that time. Prior CAD tools focused exclusively on detail part geometry and Knowledge Based Engineering systems concentrated on rules input and data output. A system was needed to bridge the gap between the two to capture the total system. With the introduction of WAVE Engineering from UGS, the possibilities of an engineering system control device began to formulate. GEAE decided to investigate the new WAVE functionality to accomplish this task. NASA joined GEAE in funding this validation project through Task Order No. 1. With the validation project complete, the second phase under Task Order No. 2 was established to develop an associative control structure (framework) in the UG WAVE environment enabling multi-disciplinary design of turbine propulsion systems. The capabilities of WAVE were evaluated to assess its use as a rapid optimization and productivity tool. This project also identified future WAVE product enhancements that will make the tool still more beneficial for product development.

Irwin, Keith↗
DOE OSTI2019

Opacity of shock-heated boron plasmas

Standard measures of opacity, the imaginary part of the atomic scattering factor f 2 and the x-ray mass attenuation coefficient μ/ρ, are assessed in shock-heated boron, boron carbide and boron nitride plasmas. The Hugoniot equation, relating the temperature T behind a shock wave to the compression ratio ρ/ρ 0 across the shock front, is used in connection with the plasma equation of state to determine the pressure p, effective plasma charge Z* and the K-shell occupation in terms of ρ/ρ 0 . Solutions of the Hugoniot equation (determined within the framework of the generalized Thomas–Fermi theory) show that the K-shell occupation in low-Z ions decreases rapidly from 2 to 0.1 as the temperature increases from 20 eV to 500 eV; a temperature range in which the shock compression ratio is near 4. The average-atom model (a quantum mechanical version of the generalized Thomas–Fermi theory) is used to determine K-shell and continuum wave functions and the photoionization cross section for x-rays in the energy range ω = 1 eV to 10 keV, where the opacity is dominated by the atomic photoionization process. For an uncompressed boron plasma at T = 10 eV, where the K-shell is filled, the average-atom cross section, the atomic scattering factor and the mass attenuation coefficient are all shown to agree closely with previous (cold matter) tabulations [1, 2, 3]. For shock-compressed plasmas, the dependence of μ/ρ on temperature can be approximated by scaling previously tabulated cold-matter values by the relative K-shell occupation; yet, there is a relatively small residual dependence arising from the photoionization cross section. Attenuation coefficients μ for a 9 keV x-ray are given as functions of T along the Hugoniot for B, C, B 4 C and BN plasmas.

52.25.Os: Emission↗
DOE OSTI2023

The graviton four-point function in de Sitter space

We compute the tree-level late-time graviton four-point correlation function, and the related quartic wavefunction coefficient, for Einstein gravity in de Sitter spacetime. We derive this result in several ways: by direct calculation, using the in-in formalism and the wavefunction of the universe; by a heuristic derivation leveraging the flat space wave-function coefficient; and by using the boostless cosmological bootstrap, in particular the combination of the cosmological optical theorem, the amplitude limit, and the manifestly local test. We find agreement among the different methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Exploring intertwined orders in cuprate superconductors

In this study, the concept of intertwined orders has been introduced to describe the cooperative relationship between antiferromagnetic spin correlations and electron (or hole) pair correlations that develop in copper-oxide superconductors. This contrasts with systems in which, for example, charge-density-wave (CDW) order competes for Fermi surface area with superconductivity. La 2-x Ba x CuO 4 with x = 0.125 provides an example in which the ordering of spin stripes coincides with the onset of two-dimensional superconducting correlations. The apparent frustration of the interlayer Josephson coupling has motivated the concept of the pair-density-wave superconductor, a state that theoretical calculations show to be energetically competitive with the uniform d-wave superconductor. Even at x = 0.095, where there is robust superconductivity below 32 K in zero field, the coexistence of strong, low-energy, incommensurate spin excitations implies a spatially modulated and intertwined pair wave function. Recent observations of CDW order in YBa 2 Cu 3 O 6+x and other cuprate families have raised interesting questions regarding the general role of charge modulations and the relation to superconductivity. While there are differences in the doping dependence of the modulation wave vectors in YBa 2 Cu 3 O 6+x and La 2-x Ba x CuO 4 , the maximum ordering strength is peaked at the hole concentration of 1/8 in both cases. There are also possible connections with the quantum oscillations that have been detected about the same hole concentration but at high magnetic fields. Resolving these relationships remains a research challenge.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

First principles study of the Fermi surface topology of CeCu 2 ⁢Si 2

Since the discovery of heavy-fermion superconductivity in CeCu 2 ⁢Si 2 , the material has attracted great interest, particularly with regard to the nature of the superconducting pairing and its mechanism. Consequently, it is essential to better understand the electronic Fermi surface topology and its role in strong antiferromagnetic fluctuations. The standard density functional theory method is insufficient to model the interplay of strong on-site Coulomb repulsion in localized 4⁢𝑓 electrons and their hybridization with itinerant ligand-orbital electrons. We have performed electronic ground-state calculations on CeCu 2 ⁢Si 2 using the Gutzwiller wave function approximation. The Gutzwiller approximation captures the quasiparticle band renormalization from the strong on-site Coulomb repulsion. We have performed an analysis of this effect on the electronic structure and the Fermi surface topology by varying the interaction strength and taking into account the crystal-field splitting. Using the de Haas-van Alphen effect, the extremal Fermi surface cross-sectional areas were calculated to quantify the effects of quasiparticle mass renormalization on the Fermi surface. Our results confirm the presence of two Fermi surface sheets corresponding to the heavy (488⁢𝑚 𝑒 ) and light (4.35⁢𝑚 𝑒 ) quasiparticles when the crystal-field splitting is accounted for on equal footing with the electronic correlations. This method gives the best agreement with experimental measurements as well as the renormalized band method.

36 MATERIALS SCIENCE↗
NASA NTRS1977

A spectral domain method for remotely probing stratified media

The problem of remotely probing a stratified, lossless, dielectric medium is formulated using the spectral domain method of probing. The response of the medium to a spectrum of plane waves incident at various angles is used to invert the unknown profile. For TE polarization, the electric field satisfies a Helmholtz equation. The inverse problem is solved by means of a new representation for the wave function. The principal step in this inversion is solving a second kind Fredholm equation which is very amenable to numerical computations. Several examples are presented including some which indicate that the method can be used with experimentally obtained data. When the fields exhibit a surface wave behavior, a unique inversion can be obtained only if information about the magnetic field is also available. In this case, the inversion is accomplished by a two-step procedure which employs a formula of Jost and Kohn. Some examples are presented, and an approach which greatly shortens the computations without greatly deteriorating the results is discussed.

Schaubert, D. H.↗
DOE OSTI2018

Three dimensional view of arbitrary q SYK models

In [15] it was shown that the spectrum and bilocal propagator of SYK model with four fermion interactions can be realized as a three dimensional model in AdS 2 ×S 1 /Z 2 with nontrivial boundary conditions in the additional dimension. In this paper we show that a similar picture holds for generalizations of the SYK model with q-fermion interactions. The 3D realization is now given on a space whose metric is conformal to AdS 2 × S 1 /Z 2 and is subject to a non-trivial potential in addition to a delta function at the center of the interval. It is shown that a Horava-Witten compactification reproduces the exact SYK spectrum and a non-standard propagator between points which lie at the center of the interval exactly agrees with the bilocal propagator. As q → ∞, the wave function of one of the modes at the center of the interval vanish as 1/q, while the others vanish as 1/q 2 , in a way consistent with the fact that in the SYK model only one of the modes contributes to the bilocal propagator in this limit.

1/N Expansion↗
DOE OSTI2023

Transverse structure of the pion beyond leading twist with basis light-front quantization

We investigate the twist-3transverse-momentum-dependent parton distribution functions (TMDs) of the pion with basis light-front quantization. The twist-3 TMDs are not independent and can be decomposed into twist-2and genuine twist-3 terms from the equations of motion (EOM). We compute the TMDs from the resulting light-front wave functions obtained by diagonalizing the light-front QCD Hamiltonian, determined for pion’s constituent quark-antiquark and quark-antiquark-gluon Fock sectors, with three-dimensional confinement. We also obtain the twist-3 parton distribution functions (PDFs) and show that they preserve the sum rule, which affirms the robustness of our approach. This is the first time that theoretical predictions are made for subleading twist structures of the pion containing interference terms between two light-front Fock sectors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Nonadiabatic dynamics of photoexcited thiopyridone isomers: An interplay between El-Sayed’s conditions and energy gap law

We investigated the non-adiabatic dynamics of photoexcited thiopyridone systems across their ortho-, meta-, and para-isomeric forms. The relaxation pathways of the three isomers in both gas phase and solvent environments are mapped using surface hopping dynamics based on time-dependent density functional theory. Our analysis highlights the influence of isomeric structures on photophysical behavior, offering insights into design principles to control photochemical phenomena. The simulations suggest a systematic reduction in the rate of intersystem crossing (ISC) from ortho- to meta- to para-isomer. Comparisons with multiconfigurational wave function methods in the gas phase further demonstrate how electronic structure influences the predicted dynamical pathways. The simulated dynamics demonstrates that the spin–orbit coupling strength alone does not determine the rate of ISC, as both state energetics and underlying electronic and structural features play decisive roles. These aspects explain the much slower ISC in the para-isomer, as well as the non-negligible role of the El-Sayed forbidden pathway in the computed ISC dynamics.

Complete-active space self-consistent field↗
DOE OSTI2025

Diverse electronic topography in a distorted kagome metal LaTi 3 ⁢Bi 4

Recent reports on a family of kagome metals of the form 𝐿⁢𝑛⁢Ti 3 ⁢Bi 4 (𝐿⁢𝑛 = Lanthanide) have stoked interest due to the combination of highly anisotropic magnetism and a rich electronic structure. The electronic structure near the Fermi level is proposed to exhibit Dirac points and van Hove singularities (VHSs). Here, in this manuscript, we use angle-resolved photoemission spectroscopy measurements in combination with density functional theory calculations to investigate the electronic structure of an interesting kagome metal LaTi 3 ⁢Bi 4 . Our results reveal multiple VHSs with one VHS located in the vicinity of the Fermi level. We clearly observe two flat bands, which originate from the destructive interference of wave functions within the Ti kagome motif. These flat bands and VHSs originate from Ti 𝑑 orbitals and are very responsive to the polarization of the incident beam. We notice a significant anisotropy in the electronic structure, resulting from the breaking of sixfold rotational symmetry in this material. Our findings demonstrate this member of Ti based kagome materials as a promising platform to explore novel emerging phenomena in the wider 𝐿⁢𝑛⁢Ti 3⁢ Bi 4 (𝐿⁢𝑛 = lanthanide) family.

electronic structure↗
DOE OSTI2016

Impact of bowtie filter and object position on the two-dimensional noise power spectrum of a clinical MDCT system

Purpose: Noise characteristics of clinical multidetector CT (MDCT) systems can be quantified by the noise power spectrum (NPS). Although the NPS of CT has been extensively studied in the past few decades, the joint impact of the bowtie filter and object position on the NPS has not been systematically investigated. This work studies the interplay of these two factors on the two dimensional (2D) local NPS of a clinical CT system that uses the filtered backprojection algorithm for image reconstruction. Methods: A generalized NPS model was developed to account for the impact of the bowtie filter and image object location in the scan field-of-view (SFOV). For a given bowtie filter, image object, and its location in the SFOV, the shape and rotational symmetries of the 2D local NPS were directly computed from the NPS model without going through the image reconstruction process. The obtained NPS was then compared with the measured NPSs from the reconstructed noise-only CT images in both numerical phantom simulation studies and experimental phantom studies using a clinical MDCT scanner. The shape and the associated symmetry of the 2D NPS were classified by borrowing the well-known atomic spectral symbols s, p, and d, which correspond to circular, dumbbell, and cloverleaf symmetries, respectively, of the wave function of electrons in an atom. Finally, simulated bar patterns were embedded into experimentally acquired noise backgrounds to demonstrate the impact of different NPS symmetries on the visual perception of the object. Results: (1) For a central region in a centered cylindrical object, an s-wave symmetry was always present in the NPS, no matter whether the bowtie filter was present or not. In contrast, for a peripheral region in a centered object, the symmetry of its NPS was highly dependent on the bowtie filter, and both p-wave symmetry and d-wave symmetry were observed in the NPS. (2) For a centered region-ofinterest (ROI) in an off-centered object, the symmetry of its NPS was found to be different from that of a peripheral ROI in the centered object, even when the physical positions of the two ROIs relative to the isocenter were the same. (3) The potential clinical impact of the highly anisotropic NPS, caused by the interplay of the bowtie filter and position of the image object, was highlighted in images of specific bar patterns oriented at different angles. The visual perception of the bar patterns was found to be strongly dependent on their orientation. Conclusions: The NPS of CT depends strongly on the bowtie filter and object position. Even if the location of the ROI with respect to the isocenter is fixed, there can be different symmetries in the NPS, which depend on the object position and the size of the bowtie filter. For an isolated off-centered object, the NPS of its CT images cannot be represented by the NPS measured from a centered object.

60 APPLIED LIFE SCIENCES↗