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DOE OSTI2025

Towards excitations and dynamical quantities in correlated lattices with density matrix embedding theory

Density matrix embedding theory (DMET) provides a framework to describe ground-state expectation values in strongly correlated systems, but its extension to dynamical quantities is still an open problem. We show one route to obtaining excitations and dynamical spectral functions by using the techniques of DMET to approximate the matrix elements that arise in a single-mode inspired excitation ansatz. We demonstrate this approach in the one-dimensional Hubbard model, comparing the neutral excitations, single-particle density of states, charge, and spin dynamical structure factors to benchmarks from the Bethe ansatz and density matrix renormalization group. Finally, our work highlights the potential of these ideas in building computationally efficient approaches for dynamical quantities.

1-dimensional systems↗

DOE OSTI2024

Computational multiphysics modeling of radioactive aerosol deposition in diverse human respiratory tract geometries

The evaluation of aerosol exposure relies on generic mathematical models that assume uniform particle deposition profiles over the human respiratory tract and do not account for subject-specific characteristics. Here we introduce a hybrid-automated computational workflow that generates personalized particle deposition profiles in 3D reconstructed human airways from computed tomography scans using Computational Fluid and Particle Dynamics simulations. This is the first large-scale study to consider realistic airways variability, where 380 lower and 40 upper human respiratory tract 3D geometries are reconstructed and parameterized. The data is clustered into nine groups using random forest regression. Computational fluid and particle dynamics simulations are conducted on these representative geometries using a realistic heavy-breathing respiratory cycle and radioactive iodine-131 as a source term. Monte Carlo radiation transport simulations are performed to obtain detailed energy deposition maps. Our findings emphasize the importance of personalized studies, as minor respiratory tract variations notably influence deposition patterns rather than global parameters of the lower airways, observing more than 30% variance in the mass deposition fraction.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

NASA NTRSDate not supplied

James Webb Space Telescope Fuel Slosh Estimation

The mitigation of fuel slosh in microgravity environments is a pressing matter for the control of both manned and unmanned spacecraft. Recent work has investigated negative mass modeling of fuel slosh using Lie Group SE(3) . This paper applies Lie group SE(3) to the full body problem of spacecraft dynamics to investigate attitude perturbations caused by fuel slosh aboard the James Webb Space Telescope (JWST). We develop a dynamical model to parse these perturbations from slew telemetry data via residuals analysis. This model uses a novel, N-body Runge-Kutta integrator in the special Euclidean group SE(3). The enhanced ability to validate fuel slosh models reduces settling time after slew operations and, accordingly, maximizes available science time.

GN&C↗

NASA NTRS1987

Crustal dynamics project data analysis, 1986. Volume 1: Fixed station VLBI geodetic results

The Goddard VLBI group reports the results of analyzing 361 Mark III VLBI data sets from fixed observatories through the end of 1985 which are available to the Crustal Dynamics Project. All POLARIS/IRIS full-day data sets are included. The mobile VLBI sites at Platteville, Colorado; Penticton, British Columbia; and Yellowknife, Northwest Territories are also included since these occupations bear on the study of plate stability. Two large solutions, GLB027 and GLB028, were used to obtain site/baseline evolutions and earth rotation parameters, respectively. Source positions and nutation offsets were also adjusted in each solution. The results include 23 sites and 101 baselines.

Ma, C.↗

NASA NTRS2014

How Well Does the Latest Anthropomorphic Test Device Mimic Human Impact Responses?

One of the goals of the NASA Occupant Protection Group is to understand the human tolerance to dynamic loading. This knowledge has to come through indirect approaches such as existing human response databases, anthropometric test devices (ATD), animal testing, post‐mortem human subjects, and models. This study investigated the biofidelity of the National Highway Traffic Safety Administration's ATD named the THOR (test device for human occupant restraint). If THOR responds comparably to humans, then it could potentially be used as a human surrogate to help validate space vehicle requirements for occupant protection. The THOR responses to frontal and spinal impacts (ranging from 8 to 12 G with rise times of 40, 70, and 100 ms) were measured and compared to human volunteer responses (95 trials in frontal and 58 in spinal) previously collected by the U. S. Air Force on the same horizontal impact accelerator. The impact acceleration profiles tested are within the expected range of multi‐purpose crew vehicle (MPCV) landing dynamics. A correlation score was calculated for each THOR to human comparison using CORA (CORrelation and Analysis) software. A two‐parameter beta distribution model fit was obtained for each dependent variable using maximum likelihood estimation. For frontal impacts, the THOR head x‐acceleration peak response correlated with the human response at 8 and 10‐G 100 ms but not 10‐G 70 ms. The phase lagged the human response. Head z‐acceleration was not correlated. Chest x‐acceleration was in phase, had a higher peak response, and was well correlated with lighter subjects (Cora = 0.8 for 46 kg vs. Cora = 0.4 for 126 kg). Head x‐displacement had a leading phase. Several subjects responded with the same peak displacement but the mean of the group was lower. The shoulder x‐displacement was in phase but had higher peaks than the human response. For spinal impacts, the THOR head x‐acceleration was not well correlated. Head and chest z‐acceleration was in phase but had a higher peak response. Chest z‐acceleration was highly correlated with heavier subjects at lower G pulses (Cora = 0.86 for 125 kg at 8 G). The human response was variable in shoulder z‐displacement but the THOR was in phase and was comparable to the mean peak response. Head xand z‐displacement was in phase but had higher peaks. Seat pan forces were well correlated, were in phase, but had a larger peak response than most subjects. The THOR does not respond to frontal and spinal impacts exactly the same way that a human does. Some responses are well matched and others are not. Understanding the strengths and weaknesses of this ATD is an important first step in determining its usefulness in occupant protection at NASA

Newby, N.↗

NASA NTRS2014

How Well Does the Latest Anthropomorphic Test Device Mimic Human Impact Responses?

One of the goals of the NASA Occupant Protection Group is to understand the human tolerance to dynamic loading. This knowledge has to come through indirect approaches such as existing human response databases, anthropometric test devices (ATD), animal testing, post-‐mortem human subjects, and models. This study investigated the biofidelity of the National Highway Traffic Safety Administration's ATD named the THOR (test device for human occupant restraint). If THOR responds comparably to humans, then it could potentially be used as a human surrogate to help validate space vehicle requirements for occupant protection. The THOR responses to frontal and spinal impacts (ranging from 8 to 12 G with rise times of 40, 70, and 100 ms) were measured and compared to human volunteer responses (95 trials in frontal and 58 in spinal) previously collected by the U. S. Air Force on the same horizontal impact accelerator. The impact acceleration profiles tested are within the expected range of multi-‐purpose crew vehicle (MPCV) landing dynamics. A correlation score was calculated for each THOR to human comparison using CORA (CORrelation and Analysis) software. A two-‐parameter beta distribution model fit was obtained for each dependent variable using maximum likelihood estimation. For frontal impacts, the THOR head x-‐acceleration peak response correlated with the human response at 8 and 10-‐G 100 ms but not 10-‐G 70 ms. The phase lagged the human response. Head z-‐acceleration was not correlated. Chest x-‐acceleration was in phase, had a higher peak response, and was well correlated with lighter subjects (Cora = 0.8 for 46 kg vs. Cora = 0.4 for 126 kg). Head x-‐displacement had a leading phase. Several subjects responded with the same peak displacement but the mean of the group was lower. The shoulder x-‐displacement was in phase but had higher peaks than the human response. For spinal impacts, the THOR head x-‐acceleration was not well correlated. Head and chest z-‐acceleration was in phase but had a higher peak response. Chest z-‐acceleration was highly correlated with heavier subjects at lower G pulses (Cora = 0.86 for 125 kg at 8 G). The human response was variable in shoulder z-‐displacement but the THOR was in phase and was comparable to the mean peak response. Head x-‐ and z-‐displacement was in phase but had higher peaks. Seat pan forces were well correlated, were in phase, but had a larger peak response than most subjects. The THOR does not respond to frontal and spinal impacts exactly the same way that a human does. Some responses are well matched and others are not. Understanding the strengths and weaknesses of this ATD is an important first step in determining its usefulness in occupant protection at NASA

Newby, Nate↗

NASA NTRS2005

Design of the Protocol Processor for the ROBUS-2 Communication System

The ROBUS-2 Protocol Processor (RPP) is a custom-designed hardware component implementing the functionality of the ROBUS-2 fault-tolerant communication system. The Reliable Optical Bus (ROBUS) is the core communication system of the Scalable Processor-Independent Design for Enhanced Reliability (SPIDER), a general-purpose fault tolerant integrated modular architecture currently under development at NASA Langley Research Center. ROBUS is a time-division multiple access (TDMA) broadcast communication system with medium access control by means of time-indexed communication schedule. ROBUS-2 is a developmental version of the ROBUS providing guaranteed fault-tolerant services to the attached processing elements (PEs), in the presence of a bounded number of faults. These services include message broadcast (Byzantine Agreement), dynamic communication schedule update, time reference (clock synchronization), and distributed diagnosis (group membership). ROBUS also features fault-tolerant startup and restart capabilities. ROBUS-2 tolerates internal as well as PE faults, and incorporates a dynamic self-reconfiguration capability driven by the internal diagnostic system. ROBUS consists of RPPs connected to each other by a lower-level physical communication network. The RPP has a pipelined architecture and the design is parameterized in the behavioral and structural domains. The design of the RPP enables the bus to achieve a PE-message throughput that approaches the available bandwidth at the physical layer.

Torres-Pomales, Wilfredo↗

DOE OSTI2026

Photon phase-space dynamics in a plasma wakefield accelerator

Frequency up-shifting of laser light in a beam-driven plasma wakefield has the potential to provide high-intensity sources of short wavelength radiation. Simulations have demonstrated that a laser pulse can undergo large frequency shifts, limited only by the drive beam energy, when the plasma density is tailored to match the accelerating phase of the wake to the group velocity of the pulse. Here, we study the dynamical evolution of photons in the 1D1P phase-space vicinity of the plasma wake-phase matching condition. Numerical calculations using a photon kinetic model are validated by direct comparison with 1D and quasi-3D particle-in-cell simulations. These calculations form the basis of a linear theory of the photon dynamics which reveals several important results, including scalings for the properties of the witness pulse and a self-similar solution for the photon phase-space dynamics. One prediction of the analytic theory is that the pulse can be compressed indefinitely, though the amount of compression would ultimately be limited by practical constraints. These results suggest that photon acceleration can provide a novel source of sub-femtosecond, short wavelength radiation.

XUV generation↗

DOE OSTI2025

Interpreting experimental measurements of helium bubbles using stochastic cluster dynamics models of heterogeneous nucleation and growth in irradiated ferritic alloys

Among a number of other advantageous features, ferritic/martensitic steels are being considered as fusion reactor structural materials due to their low intrinsic swelling under irradiation. However, under high-energy neutron irradiation, He produced through (n, α) reactions stabilizes vacancy clusters, which then act as seeds for bubble formation and growth, negating the intrinsic swelling resistance of these alloys. Standard models of irradiation damage accumulation and microstructural evolution consider homogeneous nucleation as the basis for bubble formation and growth. However, this generally does not explain the large bubble densities and sizes observed experimentally under a number of different conditions. Here, we propose a more realistic physical model of bubble nucleation, formation, and growth designed to capture recent experimental measurements of He-bubble formation and evolution during co-implantation of He and Fe ions in model ferritic alloys. We find that experimental results are explained only when the following three features are considered simultaneously: (i) heterogeneous nucleation of He-vacancy bubbles at defect sinks (e.g., dislocations, grain boundaries, and second-phase precipitates), (ii) nucleation and growth of bubbles via the ‘trap mutation’ mechanism (i.e., spontaneous production of Frenkel pairs due to absorption of He atoms), and (iii) transition from a growth-limited, He-stabilized bubble regime to a ‘runaway’ void-type growth scenario. The model is implemented into a stochastic cluster dynamics framework that takes advantage of cluster size grouping methods to accelerate the simulations, allowing us to reach 10 dpa of simulated irradiated dose, and to capture cluster sizes in excess of 20 nm. Further, a careful extrapolation exercise conducted assuming classical nucleation theory leads to excellent agreement with the experimental measurements at 50 dpa of irradiation.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Flat-band driven Kondo breakdown and reentrant effects in heavy-fermion moiré superlattices

Moiré superlattices (MSLs) in van der Waals heterostructures have demonstrated their incredible power in driving emergent electronic phenomena, some of which are reminiscent of those usually only observed in bulk strongly correlated quantum materials. With the recent discovery of van der Waals 𝑓-electron materials, the design of novel MSLs of intrinsic strong correlation is now within the reach. Here we study the novel electron phases of two-dimensional heavy-fermion MSL with increasingly diluted 𝑓-electron local moments. By applying dynamical mean-field theory with numerical renormalization group as an impurity solver, we demonstrate the appearance of a different energy scale and a reentrant Kondo breakdown in connection with the emergence of a flat band in the system. We further compare our numerical findings with predictions derived from the Lieb-Mattis theorem and show the necessity of this energy scale to consistently reconcile the predictions with the conventional single-impurity limit for exceedingly large unit cells.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Ecological trade-offs drive phenotypic and genetic differentiation of Arabidopsis thaliana in Europe

Plant diversity is shaped by trade-offs between traits related to competitive ability, propagule dispersal, and stress resistance. However, we still lack a clear understanding of how these trade-offs influence species distribution and population dynamics. In Arabidopsis thaliana , recent genetic analyses revealed a group of cosmopolitan genotypes that successfully recolonized Europe from its center after the last glaciation, excluding older (relict) lineages from the distribution except for their north and south margins. Here, we tested the hypothesis that cosmopolitans expanded due to higher colonization ability, while relicts persisted at the margins due to higher tolerance to competition and/or stress. We compared the phenotypic and genetic differentiation between 71 European genotypes originating from the center, and the south and north margins. We showed that a trade-off between plant fecundity and seed mass shapes the differentiation of A. thaliana in Europe, suggesting that the success of the cosmopolitan groups could be explained by their high dispersal ability. However, at both north and south margins, we found evidence of selection for alleles conferring low dispersal but highly competitive and stress-resistance abilities. This study sheds light on the role of ecological trade-offs as evolutionary drivers of the distribution and dynamics of plant populations.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS1980

The opportunities offered by SCADM for the study of surface phenomena related to interior structure and dynamics

The physical processes to be probed by experiments may be grouped as large scale flows, oscillations, and chromospheric/coronal diagnostics. While the fundamental concerns and observational equipments are similar within each class, different investigations may tell different things about the Sun. Observational requirements are listed for experiments to study (1) plasma-magnetic field interactions; (2) interior structure via oscillations; (3) chromospheric and coronal tracers; (4) rotation, meridional flows, and giant cells; (5) the depth dependence of rotation; (6) EUV luminosity; (7) intensity fluctuations and tracers; and (8) diameter oscillations, the effects of noise and timestring on experiment results are assessed.

Brown, T. M.↗

DOE OSTI2026

Machine-learning force-field models for dynamical simulations of metallic magnets

We review recent advances in machine-learning (ML) force-field methods for Landau–Lifshitz–Gilbert simulations of itinerant electron magnets, focusing on their scalability and transferability. Built on the principle of locality, a deep neural-network model is developed to efficiently and accurately predict electron-mediated forces governing spin dynamics. Symmetry-aware descriptors constructed through a group-theoretical approach ensure rigorous incorporation of both lattice and spin-rotation symmetries. The framework is demonstrated using the prototypical s-d exchange model widely employed in spintronics. ML-enabled large-scale simulations reveal novel nonequilibrium phenomena, including anomalous coarsening of tetrahedral spin order on the triangular lattice and the freezing of phase-separation dynamics in lightly hole-doped, strong-coupling square-lattice systems. These results establish ML force-field frameworks as scalable, accurate, and versatile tools for modeling nonequilibrium spin dynamics in itinerant magnets.

Artificial neural networks↗

NASA NTRS1987

Crustal dynamics project data analysis, 1987. Volume 2: Mobile VLBI geodetic results, 1982-1986

The Goddard VLBI group reports the results of analyzing 101 Mark III data sets acquired from mobile observing sites through the end of 1986 and available to the Crustal Dynamics Project. The fixed VLBI observations at Hat Creek, Ft. Davis, Mojave, and OVRO are included as they participate heavily in the mobile schedules. One large solution GLB171 was used to obtain baseline length and transverse evolutions. Radio source positions were estimated globally, while nutation offsets were estimated from each data set. The results include 28 mobile sites.

Ma, C.↗

NASA NTRS1987

Crustal dynamics project data analysis, 1987. Volume 1: Fixed station VLBI geodetic results, 1979-1986

The Goddard VLBI group reports the results of analyzing Mark III data sets from fixed observatories through the end of 1986 and available to the Crustal Dynamics Project. All full-day data from POLARIS/IRIS are included. The mobile VLBI sites at Platteville (Colorado), Penticton (British Columbia), and Yellowknife (Northwest Territories) are also included since these occupations bear on the study of plate stability. Two large solutions, GLB121 and GLB122, were used to obtain Earth rotation parameters and baseline evolutions, respectively. Radio source positions were estimated globally while nutation offsets were estimated from each data set. The results include 25 sites and 108 baselines.

Ryan, J. W.↗

NASA NTRS2015

Improved Rainfall Estimates and Predictions for 21st Century Drought Early Warning

As temperatures increase, the onset and severity of droughts is likely to become more intense. Improved tools for understanding, monitoring and predicting droughts will be a key component of 21st century climate adaption. The best drought monitoring systems will bring together accurate precipitation estimates with skillful climate and weather forecasts. Such systems combine the predictive power inherent in the current land surface state with the predictive power inherent in low frequency ocean-atmosphere dynamics. To this end, researchers at the Climate Hazards Group (CHG), in collaboration with partners at the USGS and NASA, have developed i) a long (1981-present) quasi-global (50degS-50degN, 180degW-180degE) high resolution (0.05deg) homogenous precipitation data set designed specifically for drought monitoring, ii) tools for understanding and predicting East African boreal spring droughts, and iii) an integrated land surface modeling (LSM) system that combines rainfall observations and predictions to provide effective drought early warning. This talk briefly describes these three components. Component 1: CHIRPS The Climate Hazards group InfraRed Precipitation with Stations (CHIRPS), blends station data with geostationary satellite observations to provide global near real time daily, pentadal and monthly precipitation estimates. We describe the CHIRPS algorithm and compare CHIRPS and other estimates to validation data. The CHIRPS is shown to have high correlation, low systematic errors (bias) and low mean absolute errors. Component 2: Hybrid statistical-dynamic forecast strategies East African droughts have increased in frequency, but become more predictable as Indo- Pacific SST gradients and Walker circulation disruptions intensify. We describe hybrid statistical-dynamic forecast strategies that are far superior to the raw output of coupled forecast models. These forecasts can be translated into probabilities that can be used to generate bootstrapped ensembles describing future climate conditions. Component 3: Assimilation using LSMs CHIRPS rainfall observations (component 1) and bootstrapped forecast ensembles (component 2) can be combined using LSMs to predict soil moisture deficits. We evaluate the skill such a system in East Africa, and demonstrate results for 2013.

Funk, Chris↗

NASA NTRS2015

Improved Rainfall Estimates and Predictions for 21st Century Drought Early Warning

Funk, Chris↗

NASA NTRS1998

Charting Multidisciplinary Team External Dynamics Using a Systems Thinking Approach

Using the formalism provided by the Systems Thinking approach, the dynamics present when operating multidisciplinary teams are examined in the context of the NASA Langley Research and Technology Group, an R&D organization organized along functional lines. The paper focuses on external dynamics and examines how an organization creates and nurtures the teams and how it disseminates and retains the lessons and expertise created by the multidisciplinary activities. Key variables are selected and the causal relationships between the variables are identified. Five "stories" are told, each of which touches on a different aspect of the dynamics. The Systems Thinking Approach provides recommendations as to interventions that will facilitate the introduction of multidisciplinary teams and that therefore will increase the likelihood of performing successful multidisciplinary developments. These interventions can be carried out either by individual researchers, line management or program management.

Barthelemy, Jean-Francois↗