Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “cluster models”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Cryptate binding energies towards high throughput chelator design: metadynamics ensembles with cluster–continuum solvation

A tiered forcefield/semiempirical/meta-GGA pipeline together with a thermodynamic scheme designed with error cancellation in mind was developed to calculate binding energies of [2.2.2] cryptate complexes of mono- and divalent cations. Stable complexes of Na, K, Rb, Ca, Zn and Pb were generated, revealing consistent cation–N lengths but highly variable cation–O lengths and an amine stacking mechanism potentially augmenting the cation size selectivity. Metadynamics, used for searching the high-dimensional potential energy surface, together with a cluster–continuum model for affordable – yet accurate – solvation modeling, enabled the discovery of more stable geometries than those previously reported. Similar solvation energy curve shapes for lone vs. coordinated ions enabled rapid solvation convergence via the cancellation of errors stemming from finite cluster sizes. In conclusion, an R 2 of 0.850 vs. experimental aqueous binding energies was obtained, validating this scheme as the backbone of a high-throughput workflow for chelator design.

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

Double diffraction imaging of x-ray induced structural dynamics in single free nanoparticles

Abstract Because of their high photon flux, x-ray free-electron lasers (FEL) allow to resolve the structure of individual nanoparticles via coherent diffractive imaging (CDI) within a single x-ray pulse. Since the inevitable rapid destruction of the sample limits the achievable resolution, a thorough understanding of the spatiotemporal evolution of matter on the nanoscale following the irradiation is crucial. We present a technique to track x-ray induced structural changes in time and space by recording two consecutive diffraction patterns of the same single, free-flying nanoparticle, acquired separately on two large-area detectors opposite to each other, thus examining both the initial and evolved particle structure. We demonstrate the method at the extreme ultraviolet (XUV) and soft x-ray Free-electron LASer in Hamburg (FLASH), investigating xenon clusters as model systems. By splitting a single XUV pulse, two diffraction patterns from the same particle can be obtained. For focus intensities of about 2 × 10 12 W cm −2 we observe still largely intact clusters even at the longest delays of up to 650 picoseconds of the second pulse, indicating that in the highly absorbing systems the damage remains confined to one side of the cluster. Instead, in case of five times higher flux, the diffraction patterns show clear signatures of disintegration, namely increased diameters and density fluctuations in the fragmenting clusters. Future improvements to the accessible range of dynamics and time resolution of the approach are discussed.

Sauppe, M. (ORCID:0000000163123102)↗
DOE OSTI2025

The design space of E(3)-equivariant atom-centred interatomic potentials

Abstract Molecular dynamics simulation is an important tool in computational materials science and chemistry, and in the past decade it has been revolutionized by machine learning. This rapid progress in machine learning interatomic potentials has produced a number of new architectures in just the past few years. Particularly notable among these are the atomic cluster expansion, which unified many of the earlier ideas around atom-density-based descriptors, and Neural Equivariant Interatomic Potentials (NequIP), a message-passing neural network with equivariant features that exhibited state-of-the-art accuracy at the time. Here we construct a mathematical framework that unifies these models: atomic cluster expansion is extended and recast as one layer of a multi-layer architecture, while the linearized version of NequIP is understood as a particular sparsification of a much larger polynomial model. Our framework also provides a practical tool for systematically probing different choices in this unified design space. An ablation study of NequIP, via a set of experiments looking at in- and out-of-domain accuracy and smooth extrapolation very far from the training data, sheds some light on which design choices are critical to achieving high accuracy. A much-simplified version of NequIP, which we call BOTnet (for body-ordered tensor network), has an interpretable architecture and maintains its accuracy on benchmark datasets.

Computer Science↗
DOE OSTI2025

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗
DOE OSTI2024

A spatially resolved spectral analysis of giant radio galaxies with MeerKAT

ABSTRACT In this study we report the spatially resolved, wideband spectral properties of three giant radio galaxies (GRGs) in the COSMOS field: MGTC J095959.63+024608.6, MGTC J100016.84+015133.0, and MGTC J100022.85+031520.4. One of these galaxies, MGTC J100022.85+031520.4, is reported here for the first time, with a projected linear size of 1.29 Mpc at a redshift of 0.1034. Unlike the other two, it is associated with a brightest cluster galaxy (BCG), making it one of the few GRGs known to inhabit cluster environments. We examine the spectral age distributions of the three GRGs using new MeerKAT UHF-band (544–1088 MHz) observations, and L-band (900–1670 MHz) data from the MeerKAT International GHz Tiered Extragalactic Exploration (MIGHTEE) survey. We test two models of spectral ageing, the Jaffe–Perola and Tribble models, using the Broadband Radio Astronomy Tools (brats) software, and find that they agree well with each other. We estimate the Tribble spectral age for MGTC J095959.63+024608.6 as 68 Myr, for MGTC J100016.84+015133.0 as 47 Myr, and for MGTC J100022.85+031520.4 as 67 Myr. We find significant disagreements between these spectral age estimates and the estimates of the dynamical ages of these GRGs, modelled in cluster and group environments. Our results highlight the need for additional processes that are not accounted for in either the dynamic age or the spectral age estimations.

Charlton, K. K. L. (ORCID:0000000229252047)↗
DOE OSTI2024

Dark energy survey year 3 results: cosmology from galaxy clustering and galaxy–galaxy lensing in harmonic space

We present the joint tomographic analysis of galaxy-galaxy lensing and galaxy clustering in harmonic space (HS), using galaxy catalogues from the first three years of observations by the Dark Energy Survey (DES Y3). We utilize the redMaGiC and MagLim catalogues as lens galaxies and the metacalibration catalogue as source galaxies. The measurements of angular power spectra are performed using the pseudo-$C_\ell$ method, and our theoretical modelling follows the fiducial analyses performed by DES Y3 in configuration space, accounting for galaxy bias, intrinsic alignments, magnification bias, shear magnification bias and photometric redshift uncertainties. We explore different approaches for scale cuts based on non-linear galaxy bias and baryonic effects contamination. Our fiducial covariance matrix is computed analytically, accounting for mask geometry in the Gaussian term, and including non-Gaussian contributions and super-sample covariance terms. To validate our HS pipelines and covariance matrix, we used a suite of 1800 log-normal simulations. We also perform a series of stress tests to gauge the robustness of our HS analysis. In the $\Lambda$CDM model, the clustering amplitude $S_8 =\sigma _8(\Omega _m/0.3)^{0.5}$ is constrained to $S_8 = 0.704\pm 0.029$ and $S_8 = 0.753\pm 0.024$ (68 per cent C.L.) for the redMaGiC and MagLim catalogues, respectively. For the wCDM, the dark energy equation of state is constrained to $w = -1.28 \pm 0.29$ and $w = -1.26^{+0.34}_{-0.27}$, for redMaGiC and MagLim catalogues, respectively. These results are compatible with the corresponding DES Y3 results in configuration space and pave the way for HS analyses using the DES Y6 data.

(cosmology:) cosmological parameters↗
DOE OSTI2024

Molecular architecture and functional dynamics of the pre-incision complex in nucleotide excision repair

Nucleotide excision repair (NER) is vital for genome integrity. Yet, our understanding of the complex NER protein machinery remains incomplete. Combining cryo-EM and XL-MS data with AlphaFold2 predictions, we build an integrative model of the NER pre-incision complex(PInC). Here TFIIH serves as a molecular ruler, defining the DNA bubble size and precisely positioning the XPG and XPF nucleases for incision. Using simulations and graph theoretical analyses, we unveil PInC’s assembly, global motions, and partitioning into dynamic communities. Remarkably, XPG caps XPD’s DNA-binding groove and bridges both junctions of the DNA bubble, suggesting a novel coordination mechanism of PInC’s dual incision. XPA rigging interlaces XPF/ERCC1 with RPA, XPD, XPB, and 5' ssDNA, exposing XPA’s crucial role in licensing the XPF/ERCC1 incision. Mapping disease mutations onto our models reveals clustering into distinct mechanistic classes, elucidating xeroderma pigmentosum and Cockayne syndrome disease etiology.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

SPT-3G D1: Compton-$y$ maps using data from the SPT-3G and Planck surveys

We present thermal Sunyaev-Zel'dovich (tSZ) Compton-$y$ parameter maps constructed from two years (2019-2020) of observations with the South Pole Telescope (SPT) third-generation camera, SPT-3G, combined with data from the Planck satellite. Using a linear combination (LC) pipeline, we obtain a suite of reconstructions that explore different trade-offs between statistical sensitivity and suppression of astrophysical contaminants, including minimum-variance, CMB-deprojected, and CIB-deprojected $y$-maps. We validate these maps through different statistical techniques such as auto- and cross-power spectra with large-scale structure tracers as well as stacking on cluster locations. These tests are used to understand the balance between noise and astrophysical foreground residuals (such as the CIB) in combination with the recovery of the tSZ signal for different maps. For example, results from stacking at the location of clusters confirm the robustness of the recovered tSZ signal over the $\sim 1500\: {\rm deg}^2$ SPT-3G survey field used in this analysis. The high-resolution and low-noise maps produced here provide an important cosmological tool for future studies, including measurements of the Compton-$y$ map power spectrum, cross-correlations with other tracers of the large-scale structure, detailed modeling of cluster pressure profiles, and study of the thermodynamic state of the baryons in the Universe.

Maniyar, A. S. [Harvard-Smithsonian Ctr. Astrophys↗
DOE OSTI2025

Tailoring composition and deformation modes at the microstructural level for next generation low-cost high-strength austenitic stainless steels

The objective of this project is to enable deliberate development of cost-effective, hydrogen resistant alloys by establishing detailed relationships specific to the effects of alloy composition, short-range order (SRO), and microsegregation in the presence of hydrogen on the transition between homogeneous deformation and localized plasticity in shear bands. In collaboration with the International Institute for Carbon-Neutral Energy Research, I2CNER, at Kyushu University in Japan, we conceptualized, designed, and manufactured four austenitic alloys that maintain corrosion resistance and ensure lower cost relative to baseline commercial alloys. The mechanical properties and deformation modes of the novel alloys (KU alloys) were assessed in the presence of hydrogen (H). Correlations between composition and performance revealed that two of the KU alloys are suitable replacements for 316 steel, while another is a viable replacement for 304 steel at room temperature. We found that, in the presence of other austenite stabilizing elements namely Mn and N, replacing Ni with Cu does not lead to martensite formation as has been previously reported.1–3 Furthermore, we found that the addition of Cu leads to an earlier onset of multiple slip resulting in an relative earlier onset of a higher work hardening rate (WHR). Greater understanding of the relationships between alloy composition and SRO required the development of a novel advanced electron diffraction methodology to characterize SRO in complex FCC alloys. This innovative approach, which combines fluctuation and correlation analyses of diffuse-scattering signals, successfully differentiated between SRO and long-range ordering (LRO). Further investigations into annealed austenitic stainless steels could provide insights into manipulating SRO and its effects on material properties. Atomistic simulations provided understanding of SRO behavior that was difficult to capture experimentally. This project created the first spin cluster expansion model that is able to capture and describe SRO effects in Fe-Ni-Cr FCC alloys, accounting for the non-negligible effects of magnetism. An automated computational workflow was established to provide reliable predictions of SRO in Fe-Ni-Cr austenitic alloys, both with and without the presence of H atoms. Analysis of the propensity for SRO in Fe-Ni-Cr alloys revealed that H tends to cluster with specific, well-defined SRO domains. The computational framework is general purpose and can be extended to realistic stainless steels across diverse composition ranges. With confidence that SRO is possible in austenitic stainless steels, we developed a discrete dislocation finite element code to understand the interaction of dislocations with SRO in the presence of H. By incorporating H effects on the dislocation emission and SRO stress field we show that the critical stress for the dislocation pileup to breakthrough the SRO domain decreases in the presence of H, which directly contributes localized deformation at the macroscale. Through the simulation of a uniaxial tension test, we demonstrated that H-induced weakening of SRO stress field and H-enhanced dislocation emission can lead to the onset of shear localization at lower macroscopic strains. As a whole, this project identified three novel alloys that show improvements in performance and cost efficiency for H-facing applications by studying correlations between alloy chemistry and deformation behavior. We also made significant advancements to experimental and computational methodologies necessary to study the chemistry and distribution of SRO across a range of alloys, which in turn allowed us to demonstrate how deformation mechanisms change due to the contributions of SRO in austenitic alloys in the presence of H. The combined advancements in fundamental understanding with novel alloy development in this project has increased the viability of next generation H-technologies for the broader public through accessible low-cost alloys and accelerated development towards future H-infrastructure.

08 HYDROGEN↗
DOE OSTI2025

Ion Size Effects on the Thermodynamic, Kinetic, and Mechanical Properties during Ion Exchange in Solid-State Electrolytes

Ion exchange offers a pathway to impose residual compressive stresses to mitigate the electro-chemo-mechanical cracking of solid-state electrolytes such as lithium lanthanum zirconium oxide. This study uses a coupled multiscale framework (integrating density functional theory (DFT), molecular dynamics (MD), and continuum modeling) to examine how exchange ion size influences stress, diffusion, fracture toughness, and electronic properties. Larger isovalent ions (Na + , Ag + , K + ) were exchanged with Li + , with DFT confirming their preference for octahedral 96h sites and a linear relationship between ion size and chemical free expansion coefficient. MD simulations reveal stress and concentration effects on exchange ion diffusivity at elevated temperatures, with Na + and Ag + maintaining favorable mobility while K + showing concentration-dependent clustering. Continuum modeling predicts the range of fracture strength improvements and the required ion exchange concentration profile. It was shown that a 5% surface exchange concentration can induce ∼0.6 GPa of surface compressive stress using Na + and ∼1.0 GPa of surface compressive stress using Ag + . On the other hand, larger ion exchange species may penalize Li + diffusivity by increasing the activation volume and activation energy. Interestingly, Na + has a negligible penalty on Li-ion diffusivity. The room temperature Li + ion diffusivity is reduced by ∼40% with Ag + ion exchange. Electronic band structure analysis shows no size-dependent change in the bandgap, though Ag + introduces localized defect states near the valence band maximum. This study highlights ion size as a key factor in optimizing LLZO properties, offering a framework to improve the solid-state battery performance.

Jagad, Harsh D. [Brown Univ., Providence, RI (Unit↗
DOE OSTI2025

Reduced-basis method for few-body bound-state emulation

Recent advances in both theoretical and computational methods have enabled large-scale, precision calculations of the properties of atomic nuclei. With the growing complexity of modern nuclear theory, however, also comes the need for novel methods to perform systematic studies and quantify the uncertainties of models when confronted with experimental data. Here, this study presents an application of such an approach, the reduced basis method, to substantially lower computational costs by constructing a significantly smaller Hamiltonian subspace informed by previous solutions. Our method shows comparable efficiency and accuracy to other dimensionality reduction techniques on an artificial three-body bound system while providing a richer representation of physical information in its projection and training subspace. This methodological advancement can be applied in other contexts and has the potential to greatly improve our ability to systematically explore theoretical models and thus enhance our understanding of the fundamental properties of nuclear systems.

cluster models↗
DOE OSTI2025

Systematic study of the validity of the eikonal model including uncertainties

Nuclear reactions at intermediate beam energies are often interpreted using the eikonal model. In the analysis of complex reaction probes, where few-body reaction methods are needed, the eikonal method may be used as an efficient way for describing the fragment-target reaction process. In this work, we perform a systematic study to test the validity of the eikonal approximation for nucleon-nucleus reactions. We also quantify uncertainties due to the nucleon optical potential on reaction observables. We inspect the validity of the eikonal model and its semiclassical correction by comparing it to exact solutions (obtained from solving the optical-model equation with a finite-differences method) for a wide range of reactions. We also study the effect of relativistic corrections, both kinematic and dynamic, by effectively incorporating the relativistic effects at intermediate energies. The uncertainties from a Bayesian global optical potential (KDUQ) are propagated to the observables of interest. Our study includes neutron and proton reactions on 27 Al , 40 Ca , 90 Zr , and 208 Pb , for a wide range of energies 𝐸 lab = 0–400 MeV. We calculate neutron-total cross sections (elastic and reactions) as well as proton-absorption cross sections as a function of beam energy, using the eikonal model, the eikonal model with a semiclassical correction, and the exact solution. Here, we also compute angular distributions for the methods above. Our results show that for the proton-absorption cross section, the eikonal model can be used down to around 60 MeV and the semiclassical correction extends its use to 30 MeV. However, the validity of the eikonal model for the neutron-total cross section only goes down to ≈120 MeV, a range extended to ≈ 50 MeV when using the semiclassical correction. We find the semiclassical correction to the eikonal model to be less effective in describing the angular distributions. The 1⁢𝜎 uncertainty intervals on the observables we studied is less than 5% for most of the energies considered, but increases rapidly for higher energies, namely energies outside the range of KDUQ (𝐸 lab > 200MeV).

Cluster models↗
DOE OSTI2024

The role of irradiation-enhanced interstitial diffusion in over-pressurizing fission gas bubbles in UO 2

Fission gas bubbles in UO 2 nuclear fuel have been observed to exhibit pressures in excess of the equilibrium bubble pressure; however, the cause of bubble over-pressurization has not yet been demonstrated. The mechanical interaction between a bubble and the surrounding matrix or grain boundary depends on the internal pressure of the bubble and local stress state, such that over-pressurized bubbles are thought to be responsible for fragmentation and pulverization, when exposed to a temperature ramp. Here, in this work, we investigate the role of U interstitials, produced through irradiation, in over-pressurizing bubbles by using a combined molecular dynamics (MD) and cluster dynamics approach. Firstly, the energies for the capture of interstitials and vacancies by bubbles have been determined from MD as a function of the ratio of gas atoms to vacancies that make up the bubble. Secondly, these reaction energies have been implemented in the cluster dynamics code Centipede to predict bubble over-pressurization as a function of temperature for typical fission rates. It was found that there is a transition from low pressure bubbles (at high temperatures) to high pressure bubbles (at lower temperatures). The cause of this behavior was shown to be the creation of irradiation-induced interstitials that are highly mobile relative to vacancies at low temperature; whereas, vacancies are sufficiently mobile at high temperatures to limit bubble pressures. This result supports the hypothesis that over-pressurized bubbles form during steady-state operation and that this behavior is highly sensitive to the local pellet temperature.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Correlated Anion Disorder in Heteroanionic Cubic TiOF 2

Resolving anion configurations in heteroanionic materials is crucial for understanding and controlling their properties. For anion-disordered oxyfluorides, conventional Bragg diffraction cannot fully resolve the anionic structure, necessitating alternative structure determination methods. We have investigated the anionic structure of anion-disordered cubic (ReO 3 -type) TiOF 2 using X-ray pair distribution function (PDF), 19 F MAS NMR analysis, density functional theory (DFT), cluster expansion modeling, and genetic-algorithm structure prediction. Our computational data predict short-range anion ordering in TiOF 2 , characterized by predominant cis-[O 2 F 4 ] titanium coordination, resulting in correlated anion disorder at longer ranges. To validate our predictions, we generated partially disordered supercells using genetic-algorithm structure prediction and computed simulated X-ray PDF data and 19 F MAS NMR spectra, which we compared directly to experimental data. To construct our simulated 19 F NMR spectra, we derived new transformation functions for mapping calculated magnetic shieldings to predicted magnetic chemical shifts in titanium (oxy)fluorides, obtained by fitting DFT-calculated magnetic shieldings to previously published experimental chemical shift data for TiF 4 . We find good agreement between our simulated and experimental data, which supports our computationally predicted structural model and demonstrates the effectiveness of complementary experimental and computational techniques in resolving anionic structure in anion-disordered oxyfluorides. From additional DFT calculations, we predict that increasing anion disorder makes lithium intercalation more favorable by, on average, up to 2 eV, highlighting the significant effect of variations in short-range order on the intercalation properties of anion-disordered materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Bridging reaction theory and nuclear structure in $π^±-$ 48 Ca scattering

Here, we extend the pion-nucleus multiple-scattering framework to include detailed second-order rescattering dynamics for nuclei with nonzero isospin. To account for intermediate charge-exchange and nucleon spin-flip effects, we develop a scattering potential that depends on the one- and two-body densities of the target nucleus. We compute one-body densities from coupled-cluster theory and two-body densities within the Hartree-Fock approximation. To estimate theoretical uncertainties, we employ modern nuclear Hamiltonians derived from chiral effective field theory. While the sensitivity to nuclear structure details is mild, second-order corrections are found to be sizable and essential for accurately reproducing differential cross sections measured in 𝜋 ± − 48 Ca elastic scattering within the Δ⁡(1232)-resonance region.

cluster models↗
DOE OSTI2025

Near-Threshold Dipole Strength in 10 Be with Isoscalar Character

Isoscalar dipole transitions are a distinctive fingerprint of cluster structures. A 1 − resonance at 7.27(10) MeV, located just below the 𝛼-emission threshold, has been observed in the deuteron inelastic scattering reactions off 10 Be. The deformation lengths of the excited states in 10 Be below 9 MeV have been inferred from the differential cross sections using coupled channel calculations. This observed 1 − resonance has isoscalar characteristics and exhausts approximately 5%–15% of the isoscalar dipole energy-weighted sum rule, providing evidence for pronounced 𝛼 cluster structure in 10 Be. The Gamow coupled channel approach supports this interpretation and suggests the near-threshold effect might be playing an important role in this excitation energy domain. Here, the 𝛼 +𝛼 +𝑛 +𝑛 four-body calculation reproduces the observed enhanced dipole strength, implying that the four-body cluster structure is essential to describe the 1 − states in 10 Be.

Cluster models↗
DOE OSTI2026

Computing nuclear response functions with time-dependent coupled-cluster theory

We compute nuclear response functions by solving the time-dependent 𝐴-body Schrödinger equation, recording the time-dependent transition moment and extracting spectral information via Fourier transforms. The solution of the time-dependent many-body problem accounts for correlations on top of the mean field by taking advantage of a time-dependent formulation of coupled-cluster theory. As a validation, we focus on electric dipole transitions in 4 He and 16 O and compare moments of the response function distribution to the results of an equivalent static framework, finding negligible discrepancies. We investigate how proton and neutron densities evolve in time, and we see the traditional picture of soft and giant dipole resonances as collective oscillations of protons and neutrons emerging from our calculations in 16 O and 24 O. Furthermore, this method also allows us to investigate the behavior of the nucleus in the presence of a strong electric field. In that regime, the behavior of the system becomes chaotic. Qualitatively, the spectral information obtained in this limit is in line with previous time-dependent mean-field results.

Ab initio calculations↗