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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Atomic cluster expansion potential for large scale simulations of hydrocarbons under shock compression

We present an Atomic Cluster Expansion (ACE) machine learned potential developed for high-fidelity atomistic simulations of hydrocarbons, targeting pressures and temperatures near and above supercritical fluid regimes for molecular fluids. A diverse set of stoichiometries were covered in training, including 1:0 (pure carbon), 1:4 (methane), and 1:1 (benzene), and rich bonding environments sampled at supercritical temperatures, hydrogen rich, reactive mixtures where metastable stoichiometries arise, including 1:2 (ethylene) and 1:3 (ethane). A high-fidelity training database was constructed by performing large-scale quantum molecular dynamic simulations [density functional theory (DFT) MD] of diamond, graphite, methane, and benzene. A novel approach to selecting structures from DFT MD is also presented, which allows for the rapid selection of unique DFT MD frames from complex trajectories. Comparisons to DFT and experimental data demonstrate that the presented ACE potential accurately reproduces isotherms, carbon melting curves, radial distribution functions, and shock Hugoniots for carbon and hydrocarbon systems for pressures up to 100 GPa and temperatures up to 6000 K for hydrocarbon systems and up to 9000 K for pure carbon systems. This work delivers a potential that can be used for accurate, large-scale simulations of shocked hydrocarbons and demonstrates a methodology for fitting and validating machine learning interatomic potentials to complex molecular environments, which can be applied to energetic materials in future works.

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

Accurate and efficient parameterization of an atomic cluster expansion (ACE) potential for ammonia under extreme conditions

We present a machine learning interatomic potential for ammonia designed to capture its complex multiphase behavior, including both molecular and superionic phases. The potential is based on the atomic cluster expansion (ACE) formulation and has been parameterized to facilitate high-fidelity molecular dynamics simulations of ammonia under extreme conditions, for pressures up to 100 GPa and for temperatures above 500 K and up to 6000 K. A diverse range of configurations was generated through high-quality ab initio molecular dynamics simulations, covering insulating and superionic ice phases, liquid ammonia, molecular nitrogen (N 2 ) and hydrogen (H 2 ), and metastable compounds that form upon dissociation, including $NH^{+}_{4}$, $H^{+}_{3}$, N 2 H 4 , and N 3 H. We demonstrate that the ammonia ACE potential accurately reproduces experimental and density functional theory predicted isotherms and Hugoniots. Crucially, the potential is able to capture the intricate phase behavior of ammonia, including the transition from insulating molecular fluid to the superionic phase. This work provides a robust interatomic potential that can be used for large-scale, accurate simulations of ammonia under extreme thermodynamic conditions, offering a powerful tool for investigating its behavior in various phases and applications.

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

On the functional dependence of transition-potential coupled cluster

Orbital relaxation of the core region is a primary source of error in the computation of core ionization and core excitation energies. Recently, Transition-Potential Coupled Cluster (TP-CC) methods have been used to explicitly treat orbital relaxation using non-variational molecular orbitals determined by reoccupation of orbitals optimized for a fractional core occupation. The amount of fractional occupation is governed by parameter λ, and recommended values for accurate TP-CCSD and XTP-CCSD computations of carbon, nitrogen, oxygen, and fluorine K edges were previously determined. Herein, we explore the performance of several density functionals for generating the fractionally occupied orbitals used in TP-CCSD. These functionals include HF, BP86, BH&HLYP, B3LYP, M06-2X, and ωB97m-V. The fractionally occupied orbitals computed across the various functionals were subsequently employed as the initial orbitals for our TP-CCSD calculations of organic K-edge x-ray absorption and photoelectron spectra. Regardless of the functional used to generate the fractionally occupied orbitals, the TP-CCSD calculations yield accurate and comparable core ionization energies, core excitation energies, and oscillator strengths.

Coupled-cluster methods↗
DOE OSTI2025

Quantum many-body linear algebra, Hamiltonian moments, and a coupled-cluster inspired framework

Here, we propose a general strategy to develop quantum many-body approximations of primitives in linear algebra algorithms. As a practical example, we introduce a coupled-cluster inspired framework to produce approximate Hamiltonian moments and demonstrate its application in various linear algebra algorithms for ground state estimation. Through numerical examples, we illustrate the difference between the ground-state energies arising from quantum many-body linear algebra and those from the analogous many-body perturbation theory. Our results support the general idea of designing quantum many-body approximations outside of perturbation theory, providing a route to new algorithms and approximations.

Algorithms and data structure↗
DOE OSTI2025

The approximate second order coupled-cluster method based on a size-consistent Brillouin–Wigner partitioning

We present a variant of the approximate second order coupled-cluster method (CC2) with a two-parameter size-consistent Brillouin–Wigner (BW-s) partitioning instead of a Møller–Plesset (MP) partitioning for the unperturbed Hamiltonian, which we refer to as BWs-CC2. The computational complexity of this model scales identically to CC2 with molecular size. Conventional CC2 and its regularized BWs-CC2 variants, as well as conventional MP2 and two of its regularized BW-s2 variants, were assessed on a 535 element database spanning thermochemistry, non-covalent interactions, barrier heights, and isomerization energies. To ensure a well-defined model chemistry, the assessment was performed using internally stable spin-polarized Hartree–Fock (HF) orbitals in the finite aug-cc-pVQZ basis without counterpoise corrections. As a result of using stable orbitals, contrary to conventional wisdom, we find that CC2 substantially outperforms MP2 on molecules with significantly spin contaminated reference orbitals without a significant increase in error on systems with a spin-pure reference, showing the value of its single substitutions. While no single choice of regularization parameters can be optimal for all datasets, we find that BWs-CC2 generally outperforms both CC2 and BW-s2 with a single judicious parameter choice. Additional tests on dipole moments and bond lengths of diatomics provide further support for the utility of this choice. Furthermore, the main outliers and poorest performing cases are associated with large amounts of spin-contamination in the HF reference, which is indicative of systems with either strong correlation or extensive artificial symmetry breaking. Overall, these findings argue that the perception of the quality of the CC2 ground state should be reevaluated and that it can be further improved upon by the soundly based BWs-CC2 variant with the recommended parameter choice.

Correlation energy↗
DOE OSTI2025

Relativistic core–valence-separated equation-of-motion coupled-cluster singles and doubles method: Efficient implementation and benchmark calculations

An efficient implementation for the relativistic exact two-component core–valence-separated equation-of-motion coupled-cluster singles and doubles (X2C-CVS-EOM-CCSD) method is reported. The explicit exclusion of pure valence excitations in the EOM-CCSD excited-state eigenvalue equations significantly improves the efficiency for calculations of core-excited states. Benchmark relativistic CVS-EOM-CC calculations with systematic inclusion of relativistic, correlation, and basis-set effects are shown to provide highly accurate results for core ionized and excited states involving heavy atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Comparison of state-interaction and spinor-representation calculations of spin-orbit coupling within exact two-component coupled-cluster theories

Here a benchmark study of state-interaction and spinor-representation calculations of spin-orbit coupling using the exact two-component Hamiltonians with atomic mean-field integrals (the X2CAMF schemes) at the equation-of-motion coupled-cluster singles and doubles level is reported. We adopt a version of the X2CAMF scheme with spin-orbit integrals correct to first order for the state-interaction calculations and a version correct to infinite order for the spinor-representation calculations. The differences between the state-interaction calculations with minimum active spaces to account for (quasi-)degeneracy and the spinor-representation calculations thus correspond to higher-order spin-orbit contributions. This state-interaction approach with scalar-relativistic effects accurately included in the reference functions and in the spin-orbit integrals is shown to exhibit robust performance for elements across the periodic table. On the other hand, the more rigorous spinor representation shows more rapid convergence with respect to the number of correlated electrons and is the preferred choice for accurate calculations for heavy elements.

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

Window convolution of the galaxy clustering bispectrum

In galaxy survey analysis, the observed clustering statistics do not directly match theoretical predictions but rather have been processed by a window function that arises from the survey geometry including the sky footprint, redshift-dependent background number density and systematic weights. While window convolution of the power spectrum is well studied, for the bispectrum with a larger number of degrees of freedom, it poses a significant numerical and computational challenge. In this work, we consider the effect of the survey window in the tripolar spherical harmonic decomposition of the bispectrum and lay down a formal procedure for their convolution via a series expansion of configuration-space three-point correlation functions, which was first proposed by Sugiyama et al. (2019). We then provide a linear algebra formulation of the full window convolution, where an unwindowed bispectrum model vector can be directly premultiplied by a window matrix specific to each survey geometry. To validate the pipeline, we focus on the Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1) luminous red galaxy (LRG) sample in the South Galactic Cap (SGC) in the redshift bin 0.4 ≤ z ≤ 0.6. We first perform convergence checks on the measurement of the window function from discrete random catalogues, and then investigate the convergence of the window convolution series expansion truncated at a finite of number of terms as well as the performance of the window matrix. This work highlights the differences in window convolution between the power spectrum and bispectrum, and provides a streamlined pipeline for the latter for current surveys such as DESI and the Euclid mission.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

AGP-based unitary coupled cluster theory for quantum computers

Electronic structure methods typically benefit from symmetry breaking and restoration, specially in the strong correlation regime. Here, the same goes for ansätze on a quantum computer. We develop a unitary coupled cluster method based on the antisymmetrized geminal power (AGP)—a state formally equivalent to the number-projected Bardeen–Cooper–Schrieffer wavefunction. We demonstrate our method for the single-band Fermi–Hubbard Hamiltonian in one and two dimensions. We also explore post-selection as a state preparation step to obtain correlated AGP and prove that it scales no worse than O(√M) in the number of measurements, thereby making it a less expensive alternative to gauge integration to restore particle number symmetry.

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

An atomic cluster expansion potential for twisted multilayer graphene

Twisted multilayer graphene, characterized by its moiré patterns arising from inter-layer rotational misalignment, serves as a rich platform for exploring quantum phenomena. Machine learning interatomic potentials (MLIPs) are a promising approach to model such systems. Our work develops a method to generate training and test datasets for fitting MLIPs that capture all possible misalignments but remain small-scale to facilitate efficient data generation and parameter estimation. To achieve this, we generate configurations with periodic boundary conditions suitable for density functional theory calculations, and then introduce an internal twist and shift within those supercell structures. Using this technique, supplemented with an active learning workflow, we fit an Atomic Cluster Expansion potential for simulating twisted multilayer graphene and test it for accuracy and robustness on a range of simulation tasks.

2D materials↗
DOE OSTI2020

Probing the nature of dark matter with accreted globular cluster streams

ABSTRACT The steepness of the central density profiles of dark matter (DM) in low-mass galaxy haloes (e.g. dwarf galaxies) is a powerful probe of the nature of DM. We propose a novel scheme to probe the inner profiles of galaxy subhaloes using stellar streams. We show that the present-day morphological and dynamical properties of accreted globular cluster (GC) streams – those produced from tidal stripping of GCs that initially evolved within satellite galaxies and later merged with the Milky Way (MW) – are sensitive to the central DM density profile and mass of their parent satellites. GCs that accrete within cuspy cold dark matter (CDM) subhaloes produce streams that are physically wider and dynamically hotter than streams that accrete inside cored subhaloes. A first comparison of MW streams ‘GD-1’ and ‘Jhelum’ (likely of accreted GC origin) with our simulations indicates a preference for cored subhaloes. If these results hold up in future data, the implication is that either the DM cusps were erased by baryonic feedback, or their subhaloes naturally possessed cored density profiles implying particle physics models beyond CDM. Moreover, accreted GC streams are highly structured and exhibit complex morphological features (e.g. parallel structures and ‘spurs’). This implies that the accretion scenario can naturally explain the recently observed peculiarities in some of the MW streams. We also propose a novel mechanism for forming ‘gaps’ in stellar streams when the remnant of the parent subhalo (which hosted the GC) later passes through the GC stream. This encounter can last a longer time (and have more of an impact) than the random encounters with DM subhaloes previously considered, because the GC stream and its parent subhalo are on similar orbits with small relative velocities. Current and future surveys of the MW halo will uncover numerous faint stellar streams and provide the data needed to substantiate our preliminary tests with this new probe of DM.

(Galaxy:) globular clusters: individual↗
DOE OSTI2021

The Completed SDSS-IV Extended Baryon Oscillation Spectroscopic Survey: N-body Mock Challenge for Galaxy Clustering Measurements

We develop a series of N-body data challenges, functional to the final analysis of the extended Baryon Oscillation Spectroscopic Survey (eBOSS) Data Release 16 (DR16) galaxy sample. The challenges are primarily based on high-fidelity catalogues constructed from the Outer Rim simulation - a large box size realization (3h(-1) Gpc) characterized by an unprecedented combination of volume and mass resolution, down to 1.85 x 10(9) h(-1)M(circle dot). We generate synthetic galaxy mocks by populating Outer Rim haloes with a variety of halo occupation distribution (HOD) schemes of increasing complexity, spanning different redshift intervals. We then assess the performance of three complementary redshift space distortion (RSD) models in configuration and Fourier space, adopted for the analysis of the complete DR16 eBOSS sample of Luminous Red Galaxies (LRG5). We find all the methods mutually consistent, with comparable systematic errors on the Alcock-Paczynski parameters and the growth of structure, and robust to different HOD prescriptions - thus validating the robustness of the models and the pipelines used for the baryon acoustic oscillation (BAO) and full shape clustering analysis. In particular, all the techniques are able to recover and alpha(11) to within 0.9 per cent, and f sigma(8) to within 1.5 per cent. As a by-product of our work, we are also able to gain interesting insights on the galaxy-halo connection. Our study is relevant for the final eBOSS DR16 'consensus cosmology', as the systematic error budget is informed by testing the results of analyses against these high-resolution mocks. In addition, it is also useful for future large-volume surveys, since similar mock-making techniques and systematic corrections can be readily extended to model for instance the Dark Energy Spectroscopic Instrument (DESI) galaxy sample.

cosmology: theory, large-scale structure of Univer↗
DOE OSTI2022

Using machine learning to identify extragalactic globular cluster candidates from ground-based photometric surveys of M87

Globular clusters (GCs) have been at the heart of many longstanding questions in many sub-fields of astronomy and, as such, systematic identification of GCs in external galaxies has immense impacts. In this study, we take advantage of M87’s well-studied GC system to implement supervised machine learning (ML) classification algorithms – specifically random forest and neural networks – to identify GCs from foreground stars and background galaxies, using ground-based photometry from the Canada–France–Hawaii Telescope (CFHT). We compare these two ML classification methods to studies of ‘human-selected’ GCs and find that the best-performing random forest model can reselect 61.2 per cent ± 8.0 per cent of GCs selected from HST data (ACSVCS) and the best-performing neural network model reselects 95.0 per cent ± 3.4 per cent. When compared to human-classified GCs and contaminants selected from CFHT data – independent of our training data – the best-performing random forest model can correctly classify 91.0 per cent ± 1.2 per cent and the best-performing neural network model can correctly classify 57.3 per cent ± 1.1 per cent. ML methods in astronomy have been receiving much interest as Vera C. Rubin Observatory prepares for first light. The observables in this study are selected to be directly comparable to early Rubin Observatory data and the prospects for running ML algorithms on the upcoming data set yields promising results.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

An investigation of non-canonical mixing in red giant stars using APOGEE 12 C/ 13 C ratios observed in open cluster stars

Standard stellar evolution theory poorly predicts the surface abundances of chemical species in low-mass, red giant branch (RGB) stars. Observations show an enhancement of p–p chain and CNO cycle products in red giant envelopes, which suggests the existence of non-canonical mixing that brings interior burning products to the surface of these stars. The 12 C/ 13 C ratio is a highly sensitive abundance metric used to probe this mixing. We investigate extra RGB mixing by examining: (1) how 12 C/ 13 C is altered along the RGB, and (2) how 12 C/ 13 C changes for stars of varying age and mass. Our sample consists of 43 red giants, spread over 15 open clusters from the Sloan Digital Sky Survey’s APOGEE DR17, that have reliable 12 C/ 13 C ratios derived from their APOGEE spectra. We vetted these 12 C/ 13 C ratios and compared them as a function of evolution and age/mass to the standard mixing model of stellar evolution, and to a model that includes prescriptions for RGB thermohaline mixing and stellar rotation. We find that the observations deviate from standard mixing models, implying the need for extra mixing. Additionally, some of the abundance patterns depart from the thermohaline model, and it is unclear whether these differences are due to incomplete observations, issues inherent to the model, our assumption of the cause of extra mixing, or any combination of these factors. Nevertheless, the surface abundances across our age/mass range clearly deviate from the standard model, agreeing with the notion of a universal mechanism for RGB extra mixing in low-mass stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Enhancing T c in a composite superconductor/metal bilayer system: A dynamical cluster approximation study

It has been proposed that the superconducting transition temperature T c of an unconventional superconductor with a large pairing scale but strong phase fluctuations can be enhanced by coupling it to a metal. However, the general efficacy of this approach across different parameter regimes remains an open question. Using the dynamical cluster approximation, we study this question in a system composed of an attractive Hubbard layer in the intermediate coupling regime, where the magnitude of the attractive Coulomb interaction |U| is slightly larger than the bandwidth W, hybridized with a noninteracting metallic layer. We find that while the superconducting transition becomes more mean-field-like with increasing interlayer hopping, the superconducting transition temperature T c exhibits a nonmonotonic dependence on the strength of the hybridization t ⊥ . Furthermore, this behavior arises from a reduction of the effective pairing interaction in the correlated layer that outcompetes the growth in the intrinsic pair-field susceptibility induced by the coupling to the metallic layer. We find that the largest T c inferred here for the composite system is comparable to the maximum value currently estimated for the isolated negative-U Hubbard model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Spectral function for 4 He using the Chebyshev expansion in coupled-cluster theory

Here, we compute spectral function for 4 He by combining coupled-cluster theory with an expansion of integral transforms into Chebyshev polynomials. Our method allows us to estimate the uncertainty of spectral reconstruction. The properties of the Chebyshev polynomials make the procedure numerically stable and considerably lower in memory usage than the typically employed Lanczos algorithm. We benchmark our predictions with other calculations in the literature and with electron-scattering data in the quasi-elastic peak. The spectral function formalism allows one to extend ab initio lepton-nucleus cross sections into the relativistic regime. This makes it a promising tool for modeling this process at higher-energy transfers. The results we present open the door for studies of heavier nuclei, important for the neutrino oscillation programs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Active matter shepherding and clustering in inhomogeneous environments

Here, we consider a mixture of active and passive run-and-tumble disks in an inhomogeneous environment where only half of the sample contains quenched disorder or pinning. The disks are initialized in a fully mixed state of uniform density. We identify several distinct dynamical phases as a function of motor force and pinning density. At high pinning densities and high motor forces, there is a two-step process initiated by a rapid accumulation of both active and passive disks in the pinned region, which produces a large density gradient in the system. This is followed by a slower species phase separation process where the inactive disks are shepherded by the active disks into the pin-free region, forming a nonclustered fluid and producing a more uniform density with species phase separation. For higher pinning densities and low motor forces, the dynamics becomes very slow and the system maintains a strong density gradient. For weaker pinning and large motor forces, a floating clustered state appears, and the time-averaged density of the system is uniform. We illustrate the appearance of these phases in a dynamic phase diagram.

97 MATHEMATICS AND COMPUTING↗