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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Projected density matrix embedding theory with applications to the two-dimensional Hubbard model

Density matrix embedding theory (DMET) is a quantum embedding theory for strongly correlated systems. From a computational perspective, one bottleneck in DMET is the optimization of the correlation potential to achieve self-consistency, especially for heterogeneous systems of large size. We introduce a new approach, called projected DMET (p-DMET), which achieves self-consistency without needing to optimize the correlation potential. We demonstrate the performance of p-DMET on the two-dimensional Hubbard model.

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

Linear embedding of nonlinear dynamical systems and prospects for efficient quantum algorithms

The simulation of large nonlinear dynamical systems, including systems generated by discretization of hyperbolic partial differential equations, can be computationally demanding. Such systems are important in both fluid and kinetic computational plasma physics. This motivates exploring whether a future error-corrected quantum computer could perform these simulations more efficiently than any classical computer. In this work, we describe a method for mapping any finite nonlinear dynamical system to an infinite linear dynamical system (embedding) and detail three specific cases of this method that correspond to previously studied mappings. Then we explore an approach for approximating the resulting infinite linear system with finite linear systems (truncation). Using a number of qubits only logarithmic in the number of variables of the nonlinear system, a quantum computer could simulate truncated systems to approximate output quantities if the nonlinearity is sufficiently weak. Other aspects of the computational efficiency of the three detailed embedding strategies are also discussed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Multi-site reaction dynamics through multi-fragment density matrix embedding

The practical description of disordered chemical reactions, where the reactions involve multiple species at multiple sites, is presently a challenge using correlated electronic structure methods due to their high computational cost and steep scaling. Here, we describe the gradient theory of multi-fragment density matrix embedding theory, which potentially provides a minimal computational framework to model such processes at the correlated electron level. We present the derivation and implementation of the gradient theory, its validation on model systems and chemical reactions using density matrix embedding, and its application to a molecular dynamics simulation of proton transport in a small water cluster, a simple example of multi-site reaction dynamics.

Chemistry↗
DOE OSTI2024

A static quantum embedding scheme based on coupled cluster theory

Here, we develop a static quantum embedding scheme that utilizes different levels of approximations to coupled cluster (CC) theory for an active fragment region and its environment. To reduce the computational cost, we solve the local fragment problem using a high-level CC method and address the environment problem with a lower-level Møller–Plesset (MP) perturbative method. This embedding approach inherits many conceptual developments from the hybrid second-order Møller–Plesset (MP2) and CC works by Nooijen [J. Chem. Phys. 111, 10815 (1999)] and Bochevarov and Sherrill [J. Chem. Phys. 122, 234110 (2005)]. We go beyond those works here by primarily targeting a specific localized fragment of a molecule and also introducing an alternative mechanism to relax the environment within this framework. We will call this approach MP-CC. We demonstrate the effectiveness of MP-CC on several potential energy curves and a set of thermochemical reaction energies, using CC with singles and doubles as the fragment solver, and MP2-like treatments of the environment. The results are substantially improved by the inclusion of orbital relaxation in the environment. Using localized bonds as the active fragment, we also report results for N=N bond breaking in azomethane and for the central C–C bond torsion in butadiene. We find that when the fragment Hilbert space size remains fixed (e.g., when determined by an intrinsic atomic orbital approach), the method achieves comparable accuracy with both a small and a large basis set. Additionally, our results indicate that increasing the fragment Hilbert space size systematically enhances the accuracy of observables, approaching the precision of the full CC solver.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

PhysBERT: A text embedding model for physics scientific literature

The specialized language and complex concepts in physics pose significant challenges for information extraction through Natural Language Processing (NLP). Central to effective NLP applications is the text embedding model, which converts text into dense vector representations for efficient information retrieval and semantic analysis. In this work, we introduce PhysBERT, the first physics-specific text embedding model. Pre-trained on a curated corpus of 1.2 × 106 arXiv physics papers and fine-tuned with supervised data, PhysBERT outperforms leading general-purpose models on physics-specific tasks, including the effectiveness in fine-tuning for specific physics subdomains.

Hellert, Thorsten (ORCID:0000000227970926)↗
DOE OSTI2025

Active deep kernel learning of molecular properties from structural embeddings

As vast databases of chemical identities become increasingly available, the challenge shifts to how we effectively explore and leverage these resources to study molecular properties. This paper presents an active learning approach for molecular discovery using deep kernel learning (DKL), demonstrated on the QM9 dataset. DKL links structural embeddings directly to properties, creating organized latent spaces that prioritize relevant property information. By iteratively recalculating embedding vectors in alignment with target properties, DKL uncovers concentrated maxima representing key molecular properties and reveals unexplored regions with potential for innovation. This approach underscores DKL’s potential in advancing molecular research and discovery.

Artificial neural networks↗
DOE OSTI2026

Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory

We have previously proposed the MPCC static embedding framework for quantum chemistry that self-consistently couples a high-level coupled cluster (CC) treatment of the fragment (active region) with a lower level, Møller–Plesset perturbation treatment of the environment. Our initial implementation was limited to single and double (SD) substitutions, with CCSD for the fragment and first-order perturbative SD amplitudes for the environment. Here, we extend the MPCC embedding treatment to triple substitutions, which is essential for achieving chemical accuracy in energy differences. To this end, we employ a CCSDT solver for the fragment subsystem. For the environment subsystem, we construct a perturbative estimate of the triples amplitudes, explicitly accounting for feedback from all fragment amplitudes. The resulting approach is denoted MPCCSDT(pt). We further introduce a more complete formulation in which feedback from the environment amplitudes to the fragment amplitudes is also included. This scheme involves an iterative treatment of the environment triples amplitudes and is denoted MPCCSDT(it). In addition, we assess the accuracy of the previously proposed low-level method by introducing a modified low-level approach that incorporates a lowest-order treatment of selected long-range effects, including spin fluctuations and charge polarization. All resulting approaches may be viewed as post-CCSD(T) methods. We therefore consider test cases for which CCSD(T) exhibits substantial deviations from CCSDT. These include (i) single- and triple-bond stretching in F 2 and N 2 , (ii) bond dissociation energies of selected molecules from the W4-11 dataset, and (iii) total atomization energies of transition metal hydrides. Our results demonstrate that inclusion of triples amplitudes at the fragment level alone is insufficient; a perturbative treatment of the environment triples amplitudes is required. For many energy-difference applications, feedback from the environment triples amplitudes to the fragment amplitudes is not essential, but it does play a role in the very challenging CoH and FeH molecules. A very interesting finding from our study is that in some challenging cases, we need an improved (second-order) perturbative method for the SD amplitudes, going beyond the first-order one used in our earlier work. In conclusion, considering both cost and accuracy, the MP2CCSDT(pt) model is the most promising for future applications among the candidates considered here.

Shee, Avijit [University of California, Berkeley, ↗
DOE OSTI2014

Generalized Lions-Peetre interpolation construction and optimal embedding theorems for Sobolev spaces

In the paper, a new description of the generalized Lions-Peetre method of means is found, which enables one to evaluate the interpolation orbits of spaces constructed by this method. The list of these spaces includes all Lorentz spaces with functional parameters, Orlicz spaces, and spaces close to them. This leads in turn to new optimal embedding theorems for Sobolev spaces produced using the Lions-Peetre construction in rearrangement invariant spaces. It turns out that the optimal space of the embedding is also a generalized Lions-Peetre space whose parameters are explicitly evaluated. Bibliography: 18 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Quasitoric manifolds and small covers over properly coloured polytopes: immersions and embeddings

We construct small covers and quasitoric manifolds over n-dimensional simple polytopes which allow proper colourings of facets with n colours. We calculate the Stiefel-Whitney classes of these manifolds as obstructions to immersions and embeddings into Euclidean spaces. The largest dimension required for embedding is achieved in the case n is a power of two.Bibliography: 11 titles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Extending density functional embedding theory for covalently bonded systems

Significance Quantum mechanics (QM) simulations increasingly help researchers understand phenomena in chemistry, geoscience, material science, and biology. Unfortunately, the exact solution of the relevant QM equations is not available; consequently approximate yet accurate QM methods must be developed. In many situations, e.g., heterogeneous catalysis and enzymatic reactions, although the entire system is too large to treat with high-level QM, the relevant phenomena happen in a confined space. Quantum embedding theories can study exactly such cases by using highly accurate but expensive QM methods to simulate only the region of interest, while using fast but less accurate approximations to treat the surroundings. In this article, we present a unique, accurate quantum embedding theory applicable to covalently bonded systems.

42 ENGINEERING↗
DOE OSTI2024

Multiscale embedded printing of engineered human tissue and organ equivalents

Creating tissue and organ equivalents with intricate architectures and multiscale functional feature sizes is the first step toward the reconstruction of transplantable human tissues and organs. Existing embedded ink writing approaches are limited by achievable feature sizes ranging from hundreds of microns to tens of millimeters, which hinders their ability to accurately duplicate structures found in various human tissues and organs. In this study, a multiscale embedded printing (MSEP) strategy is developed, in which a stimuli-responsive yield-stress fluid is applied to facilitate the printing process. A dynamic layer height control method is developed to print the cornea with a smooth surface on the order of microns, which can effectively overcome the layered morphology in conventional extrusion-based three-dimensional bioprinting methods. Since the support bath is sensitive to temperature change, it can be easily removed after printing by tuning the ambient temperature, which facilitates the fabrication of human eyeballs with optic nerves and aortic heart valves with overhanging leaflets on the order of a few millimeters. The thermosensitivity of the support bath also enables the reconstruction of the full-scale human heart on the order of tens of centimeters by on-demand adding support bath materials during printing. Here, the proposed MSEP demonstrates broader printable functional feature sizes ranging from microns to centimeters, providing a viable and reliable technical solution for tissue and organ printing in the future.

3D bioprinting↗
DOE OSTI2021

Landmark-embedded Gaussian process with applications for functional data modeling

In practice, we often need to infer the value of a target variable from functional observation data. A challenge in this task is that the relationship between the functional data and the target variable is very complex: the target variable not only influences the shape but also the location of the functional data. In addition, due to the uncertainties in the environment, the relationship is probabilistic, that is, for a given fixed target variable value, we still see variations in the shape and location of the functional data. To address this challenge, we present a landmark-embedded Gaussian process model that describes the relationship between the functional data and the target variable. A unique feature of the model is that landmark information is embedded in the Gaussian process model so that both the shape and location information of the functional data are considered simultaneously in a unified manner. Gibbs-Metropolis-Hasting algorithm is used for model parameters estimation and target variable inference. The performance of the proposed framework is evaluated by extensive numerical studies and a case study of nano-sensor calibration.

42 ENGINEERING↗
DOE OSTI2013

ACCRETION RATES OF MOONLETS EMBEDDED IN CIRCUMPLANETARY PARTICLE DISKS

We examine the gravitational capture probability of colliding particles in circumplanetary particle disks and accretion rates of small particles onto an embedded moonlet, using analytic calculation, three-body orbital integrations, and N-body simulations. Expanding our previous work, we take into account the Rayleigh distribution of particles' orbital eccentricities and inclinations in our analytic calculation and orbital integration and confirm agreement between them when the particle velocity dispersion is comparable to or larger than their mutual escape velocity and the ratio of the sum of the physical radii of colliding particles to their mutual Hill radius (r-tilde{sub p}) is much smaller than unity. As shown by our previous work, the capture probability decreases significantly when the velocity dispersion is larger than the escape velocity and/or r-tilde{sub p}{approx}>0.7. Rough surfaces of particles can enhance the capture probability. We compare the results of three-body calculations with N-body simulations for accretion of small particles by an embedded moonlet and find agreement at the initial stage of accretion. However, when particles forming an aggregate on the moonlet surface nearly fill the Hill sphere, the aggregate reaches a quasi-steady state with a nearly constant number of particles covering the moonlet, and the accretion rate is significantly reduced compared to the three-body results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

An optical survey of the partially embedded young cluster in NGC 7129

NGC 7129 is a bright reflection nebula located in the molecular cloud complex near l = 105.°4, b = +9.°9, about 1.15 kpc distant. Embedded within the reflection nebula is a young cluster dominated by a compact grouping of four early-type stars: BD+65°1638 (B3V), BD+65°1637 (B3e), SVS 13 (B5e), and LkHα 234 (B8e). About 80 Hα emission sources brighter than V ∼ 23 are identified in the region, many of which are presumably T Tauri star members of the cluster. We also present deep (V ∼23), optical (VR{sub C}I{sub C}) photometry of a field centered on the reflection nebula and spectral types for more than 130 sources determined from low dispersion, optical spectroscopy. The narrow pre-main sequence evident in the color–magnitude diagram suggests that star formation was rapid and coeval. A median age of about 1.8 Myr is inferred for the Hα and literature-identified X-ray emission sources having established spectral types, using pre-main sequence evolutionary models. Our interpretation of the structure of the molecular cloud and the distribution of young stellar objects is that BD+65°1638 is primarily responsible for evacuating the blister-like cavity within the molecular cloud. LkHα 234 and several embedded sources evident in near-infrared adaptive optics imaging have formed recently within the ridge of compressed molecular gas. The compact cluster of low-mass stars formed concurrently with the early-type members, concentrated within a central radius of ∼0.7 pc. Star formation is simultaneously occurring in a semi-circular arc some ∼3 pc in radius that outlines remaining dense regions of molecular gas. High dispersion, optical spectra are presented for BD+65°1638, BD+65°1637, SVS 13, LkHα 234, and V350 Cep. These spectra are discussed in the context of the circumstellar environments inferred for these stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

ON THE SECULAR BEHAVIOR OF DUST PARTICLES IN AN ECCENTRIC PROTOPLANETARY DISK WITH AN EMBEDDED MASSIVE GAS GIANT PLANET

We investigate the dust velocity and spatial distribution in an eccentric protoplanetary disk under the secular gravitational perturbation of an embedded planet of about 5 Jupiter masses. We first employ the FARGO code to obtain the two-dimensional density and velocity profiles of the eccentric gas disk exterior to the gap opened up by the embedded planet in the quasi-steady state. We then apply the secular perturbation theory and incorporate the gas drag to estimate the dust velocity and density on a secular timescale. The dust-to-gas ratio of the unperturbed disk is simply assumed to be 0.01. In our fiducial disk model with the planet at 5 AU, we find that 0.01 cm to 1 m sized dust particles are well coupled to the gas. Consequently, the particles behave similarly to the gas and exhibit asymmetric dynamics as a result of eccentric orbits. The dust surface density is enhanced around the apocenter of the disk. However, for the case of a low-density gaseous disk (called the 'transition disk' henceforth in this work) harboring the planet at 100 AU, the azimuthal distributions of dust of various sizes can deviate significantly. Overall, the asymmetric structure exhibits a phase correlation between the gas velocity fields and dust density distribution. Therefore, our study potentially provides a reality check as to whether an asymmetric disk gap detected at submillimeter and centimeter wavelengths is a signpost of a massive gas giant planet.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

AN EMBEDDED ACTIVE NUCLEUS IN THE OH MEGAMASER GALAXY IRAS16399–0937

We present a multiwavelength study of the OH megamaser galaxy IRAS16399–0937, based on new Hubble Space Telescope (HST)/Advanced Camera for Surveys F814W and Hα+[N II] images and archive data from HST, Two Micron All Sky Survey, Spitzer, Herschel and the Very Large Array. This system has a double nucleus, whose northern (IRAS16399N) and southern (IRAS16399S) components have a projected separation of ∼6'' (3.4 kpc) and have previously been identified based on optical spectra as a low ionization nuclear emission line region (LINER) and starburst nucleus, respectively. The nuclei are embedded in a tidally distorted common envelope, in which star formation is mostly heavily obscured. The infrared spectrum is dominated by strong polycyclic aromatic hydrocarbon, but deep silicate and molecular absorption features are also present, and are strongest in the IRAS16399N nucleus. The 0.435-500 μm spectral energy distribution was fitted with a model including stellar, interstellar medium and active galactic nucleus (AGN) torus components using our new Markov Chain Monte Carlo code, CLUMPYDREAM. The results indicate that the IRAS16399N contains an AGN (L {sub bol} ∼ 10{sup 44} erg s{sup –1}) deeply embedded in a quasi-spherical distribution of optically thick clumps with a covering fraction ≈1. We suggest that these clumps are the source of the OHM emission in IRAS16399–0937. The high torus covering fraction precludes AGN photoionization as the origin of the LINER spectrum, however, the spectrum is consistent with shocks (v ∼ 100-200 km s{sup –1}). We infer that the ∼10{sup 8} M {sub ☉} black hole in IRAS16399N is accreting at a small fraction (∼1%) of its Eddington rate. The low accretion rate and modest nuclear star formation rates suggest that while the gas-rich major merger forming the IRAS16399–0937 system has triggered widespread star formation, the massive gas inflows expected from merger simulations have not yet fully developed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Experimental testing of additively manufactured embedded fiber optic smart devices for clean energy applications

Abstract An additively manufactured prototype smart device was created to investigate in-flow temperature distributions using embedded high-definition fiber optic sensors within a component for clean energy systems. The devices were created using Ultrasonic Additive Manufacturing to create a unique embedded pathway within a flow conditioner for the high-definition fiber optic sensors to be placed within. The fibers used allowed for temperature measurements to be taken every 0.65 mm along the fiber. The high-resolution fibers were thermally calibrated enable the 2D reconstruction of the temperature profile in the flow path of the structure. This is due to the temperature-related strain response of the material and strain measurements of the fibers. Hot airflow testing of these devices showed the ability to identify localized temperature differences in the flow. The observed strain response within the smart device had higher strain concentrations in the thicker web regions than in the thinner web regions. These higher strain regions resulted in higher uncertainties for the temperature responses. Further calibration is needed to improve the accuracy of the smart devices, specifically within the inner web structures of a flow straightening component. Further investigations of the devices within flow showed the temperature sensing to be independent of the effects of flow velocity. The devices were able to distinguish temperature differences within single and two-phase flow and showed local sensitivity to the temperature changes with the identification of hot and cold spots. The presented results showed the viability of the smart device for obtaining detailed temperature distributions using common industrial components. Eventually, the goal for these smart devices will be to withstand higher temperature and pressure environments such as those experienced in nuclear, fusion, and concentrated solar energy systems.

Donlan, Connor F. (ORCID:0000000223317882)↗
DOE OSTI2013

UNCOVERING THE DEEPLY EMBEDDED ACTIVE GALACTIC NUCLEUS ACTIVITY IN THE NUCLEAR REGIONS OF THE INTERACTING GALAXY Arp 299

We present mid-infrared (MIR) 8-13 μm spectroscopy of the nuclear regions of the interacting galaxy Arp 299 (IC 694+NGC 3690) obtained with CanariCam (CC) on the 10.4 m Gran Telescopio Canarias (GTC). The high angular resolution (∼0.''3-0.''6) of the data allows us to probe nuclear physical scales between 60 and 120 pc, which is a factor of 10 improvement over previous MIR spectroscopic observations of this system. The GTC/CC spectroscopy displays evidence of deeply embedded active galactic nucleus (AGN) activity in both nuclei. The GTC/CC nuclear spectrum of NGC 3690/Arp 299-B1 can be explained as emission from AGN-heated dust in a clumpy torus with both a high covering factor and high extinction along the line of sight. The estimated bolometric luminosity of the AGN in NGC 3690 is 3.2 ± 0.6 × 10{sup 44} erg s{sup –1}. The nuclear GTC/CC spectrum of IC 694/Arp 299-A shows 11.3 μm polycyclic aromatic hydrocarbon emission stemming from a deeply embedded (A{sub V} ∼ 24 mag) region of less than 120 pc in size. There is also a continuum-emitting dust component. If associated with the putative AGN in IC 694, we estimate that it would be approximately five times less luminous than the AGN in NGC 3690. The presence of dual AGN activity makes Arp 299 a good example to study such phenomena in the early coalescence phase of interacting galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗