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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Degenerate coupled-cluster theory

A size-extensive, converging, black-box, ab initio coupled-cluster (ΔCC) ansatz is introduced that computes the energies and wave functions of states from any degenerate or nondegenerate Slater-determinant references with any numbers of α- and β-spin electrons, any patterns of orbital occupancy, any spin multiplicities, and any spatial symmetries. For a nondegenerate reference, it reduces to the single-reference coupled-cluster ansatz. For a degenerate multireference, it is a natural coupled-cluster extension of degenerate Møller–Plesset perturbation (ΔMP) theory. For ionized and electron-attached references, it is a coupled-cluster Green’s function, although the present theory is convergent toward the full-configuration-interaction limits, while the Feynman–Dyson many-body Green’s function (MBGF) theory generally is not. Its single-excitation instance is a projection Hartree–Fock theory as per the Thouless theorem, which may be useful for core ionizations, high-spin states, and possibly electron affinities. Additionally, a new multireference coupled-cluster theory for a general model space is developed. This quasidegenerate coupled-cluster (QCC) theory is exactly converging, but not black-box, and intended for strong correlation. Determinant-based, general-order algorithms of ΔCC and QCC theories are implemented and compared with configuration-interaction (CI) and equation-of-motion coupled-cluster (EOM-CC) theories through octuple excitations and with ΔMP and MBGF theories up to the nineteenth order. An algebraic, optimal-scaling algorithm of the ΔCC theory is computer-synthesized at the levels of single excitations (ΔCCS) and of single and double excitations (ΔCCSD). As a result, the order of performance is QCC ≈ ΔCC > EOM-CC > CI at the same order or QCC ≈ ΔCC > ΔMP > MBGF at the same cost scaling.

Hirata, So [University of Illinois at Urbana-Champ↗
DOE OSTI2020

Materials Data on Pt3F by Materials Project

PtPt2F is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four platinum black molecules and one Pt2F framework. In the Pt2F framework, Pt+0.33+ is bonded to four equivalent F1- atoms to form a mixture of edge and corner-sharing PtF4 tetrahedra. All Pt–F bond lengths are 2.68 Å. F1- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAsPt5 by Materials Project

MgPtAsPt4 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one magnesio molecule; one platinum black molecule; and one AsPt4 sheet oriented in the (0, 0, 1) direction. In the AsPt4 sheet, Pt+0.20+ is bonded in a water-like geometry to two equivalent As3- atoms. Both Pt–As bond lengths are 2.54 Å. As3- is bonded in a body-centered cubic geometry to eight equivalent Pt+0.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Spinning black hole scattering at $ \mathcal{O} $(G 3 S 2 )(G 3 S 2 ): Casimir terms, radial action and hidden symmetry

We resolve subtleties in calculating the post-Minksowskian dynamics of binary systems, as a spin expansion, from massive scattering amplitudes of fixed finite spin. In particular, the apparently ambiguous spin Casimir terms can be fully determined from the gradient of the spin-diagonal part of the amplitudes with respect to S 2 = −s(s+1)ħ 2 , using an interpolation between massive amplitudes with different spin representations. From two-loop amplitudes of spin-0 and spin-1 particles minimally coupled to gravity, we extract the spin Casimir terms in the conservative scattering angle between a spinless and a spinning black hole at $ \mathcal{O} $(G 3 S 2 ), finding agreement with known results in the literature. This completes an earlier study [Phys. Rev. Lett. 130 (2023), 021601] that calculated the non-Casimir terms from amplitudes. We also illustrate our methods using a model of spinning bodies in electrodynamics, finding agreement between scattering amplitude predictions and classical predictions in a root-Kerr electromagnetic background up to $ \mathcal{O} $(α 3 S 2 ). For both gravity and electrodynamics, the finite part of the amplitude coincides with the two-body radial action in the aligned spin limit, generalizing the amplitude-action relation beyond the spinless case. Surprisingly, the two-loop amplitude displays a hidden spin-shift symmetry in the probe limit, which was previously observed at one loop. We conjecture that the symmetry holds to all orders in the coupling constant and is a consequence of integrability of Kerr orbits in the probe limit at the first few orders in spin.

Classical Theories of Gravity↗
DOE OSTI2021

Radiative classical gravitational observables at $ \mathcal{O} $(G 3 ) from scattering amplitudes

We compute classical gravitational observables for the scattering of two spinless black holes in general relativity and N =8 supergravity in the formalism of Kosower, Maybee, and O’Connell (KMOC). We focus on the gravitational impulse with radiation reaction and the radiated momentum in black hole scattering at $ \mathcal{O} $(G 3 ) to all orders in the velocity. These classical observables require the construction and evaluation of certain loop-level quantities which are greatly simplified by harnessing recent advances from scattering amplitudes and collider physics. In particular, we make use of generalized unitarity to construct the relevant loop integrands, employ reverse unitarity, the method of regions, integration-by-parts (IBP), and (canonical) differential equations to simplify and evaluate all loop and phase-space integrals to obtain the classical gravitational observables of interest to two-loop order. The KMOC formalism naturally incorporates radiation effects which enables us to explore these classical quantities beyond the conservative two-body dynamics. From the impulse and the radiated momentum, we extract the scattering angle and the radiated energy. Finally, we discuss universality of the impulse in the high-energy limit and the relation to the eikonal phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Scattering amplitudes and N -body post-Minkowskian Hamiltonians in general relativity and beyond

We present a general framework for calculating post-Minskowskian, classical, conservative Hamiltonians for N non-spinning bodies in general relativity from relativistic scattering amplitudes. Novel features for N > 2 are described including the subtraction of tree-like iteration contributions and the calculation of non-trivial many-body Fourier transform integrals needed to construct position space potentials. A new approach to calculating these integrals as an expansion in the hierarchical limit is described based on the method of regions. As an explicit example, we present the O(G 2 ) 3-body momentum space potential in general relativity as well as for charged bodies in Einstein-Maxwell. The result is shown to be in perfect agreement with previous post-Newtonian calculations in general relativity up to O(G 2 v 4 ). Furthermore, in appropriate limits the result is shown to agree perfectly with relativistic probe scattering in multi-center extremal black hole backgrounds and with the scattering of slowly-moving extremal black holes in the moduli space approximation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Robust neural network-enhanced estimation of local primordial non-Gaussianity

When applied to the nonlinear matter distribution of the universe, neural networks have been shown to be very statistically sensitive probes of cosmological parameters, such as the linear perturbation amplitude σ 8 . However, when used as a “black box,” neural networks are not robust to baryonic uncertainty. We propose a robust architecture for constraining primordial non-Gaussianity f NL , by training a neural network to locally estimate σ 8 , and correlating these local estimates with the large-scale density field. We apply our method to N-body simulations, and show that σ⁡(f NL ) is 3.5 times better than the constraint obtained from a standard halo-based approach. Finally, we show that our method has the same robustness property as large-scale halo bias: baryonic physics can change the normalization of the estimated f NL , but cannot change whether f NL is detected.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Tidal effects for spinning particles

Expanding on the recent derivation of tidal actions for scalar particles, we present here the action for a tidally deformed spin-1 / 2 particle. Focusing on operators containing two powers of the Weyl tensor, we combine the Hilbert series with an on-shell amplitude basis to construct the tidal action. With the tidal action in hand, we compute the leading-post-Minkowskian tidal contributions to the spin-1/2–spin-1/2 amplitude, arising at $\mathcal{O}$( G 2 ). Our amplitudes provide evidence that the observed long range spin-universality for the scattering of two point particles extends to the scattering of tidally deformed objects. From the scattering amplitude we find the conservative two-body Hamiltonian, linear and angular impulses, eikonal phase, spin kick, and aligned-spin scattering angle. We present analogous results in the electromagnetic case along the way.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Bioinspired synthesis of thermally stable and mechanically strong nanocomposite coatings

Abstract An innovative biomimetic method has been developed to synthesize layered nanocomposite coatings using silica and sugar-derived carbon to mimic the formation of a natural seashell structure. The layered nanocomposites are fabricated through alternate coatings of condensed silica and sugar. Sugar-derived carbon is a cost-effective material as well as environmentally friendly. Pyrolysis of sugar will form polycyclic aromatic carbon sheets, i.e., carbon black. The resulting final nanocomposite coatings can survive temperatures of more than 1150 °C and potentially up to 1650 °C. These coatings have strong mechanical properties, with hardness of more than 11 GPa and elastic modulus of 120 GPa, which are 80% greater than those of pure silica. The layered coatings have many applications, such as shielding in the form of mechanical barriers, body armor, and space debris shields. Graphical abstract

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simulation of Binary-single Interactions in AGN Disk. I. Gas-enhanced Binary Orbital Hardening

Stellar-mass binary black hole (BBH) mergers within the accretion disks of active galactic nuclei may contribute to gravitational wave (GW) events detected by ground-based GW detectors. In particular, the interaction between a BBH and a single stellar-mass black hole (sBH), known as the binary-single interaction (BSI) process, can potentially lead to GW events with detectable nonzero eccentricity. Previous studies of the BSI process, which neglected the effects of gas, showed that BSIs contribute non-negligibly to GW events in a coplanar disk environment. In this work, we conduct a series of two-dimensional hydrodynamical and N-body simulations to explore the BSI in a gas environment by coupling REBOUND with Athena++. We perform 360 simulation runs, spanning parameters in disk surface density Σ 0 and impact parameter b. We find that the gas-induced energy dissipation within the three-body system becomes significant if the encounter velocity between the sBHs is sufficiently large (≫c s ). Our simulation results indicate that approximately half of the end states of the BSI are changed by gas. Furthermore, at higher gas density, the number of close encounters during the BSI process will increase, and the end-state BBHs tend to be more compact. Consequently, the presence of gas may shorten the GW merger timescale for end-state BBHs and increase the three-body merger rate.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

SMBH seeds from dissipative dark matter

The existence of supermassive black holes (SMBHs) with masses greater than ~ 10 9 M ⊙ at high redshift ( z ≳ 7) is difficult to accommodate in standard astrophysical scenarios. We study the possibility that (nearly) totally dissipative self-interacting dark matter (tdSIDM)–in rare, high density dark matter fluctuations in the early Universe — produces SMBH seeds through catastrophic collapse. We use a semi-analytic model, tested and calibrated by a series of N-body simulations of isolated dark matter halos, to compute the collapse criteria and timescale of tdSIDM halos, where dark matter loses nearly all of its kinetic energy in a single collision in the center-of-momentum frame. Applying this model to halo merger trees, we empirically assign SMBH seeds to halos and trace the formation and evolution history of SMBHs. We make predictions for the quasar luminosity function, the M BH -σ v * relation, and cosmic SMBH mass density at high redshift and compare them to observations. We find that a dissipative dark matter interaction cross-section of σ/ m ~ 0.05 cm 2 /g is sufficient to produce the SMBHs observed in the early Universe while remaining consistent with ordinary SMBHs in the late Universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Programmable interactions and emergent geometry in an array of atom clouds

Interactions govern the flow of information and the formation of correlations between constituents of many-body quantum systems, dictating phases of matter found in nature and forms of entanglement generated in the laboratory. Typical interactions decay with distance and thus produce a network of connectivity governed by geometry—such as the crystalline structure of a material or the trapping sites of atoms in a quantum simulator. However, many envisioned applications in quantum simulation and computation require more complex coupling graphs including non-local interactions, which feature in models of information scrambling in black hole, and mappings of hard optimization problems onto frustrated classical magnets. Here we describe the realization of programmable non-local interactions in an array of atomic ensembles within an optical cavity, in which photons carry information between atomic spins. By programming the distance dependence of the interactions, we access effective geometries for which the dimensionality, topology and metric are entirely distinct from the physical geometry of the array. As examples, we engineer an antiferromagnetic triangular ladder, a Möbius strip with sign-changing interactions and a treelike geometry inspired by concepts of quantum gravity. The tree graph constitutes a toy model of holographic duality, in which the quantum system lies on the boundary of a higher-dimensional geometry that emerges from measured correlations. Overall, our work provides broader prospects for simulating frustrated magnets and topological phases, investigating quantum optimization paradigms and engineering entangled resource states for sensing and computation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Pan-Arctic seasonal cycles and long-term trends of aerosol properties from 10 observatories

Even though the Arctic is remote, aerosol properties observed there are strongly influenced by anthropogenic emissions from outside the Arctic. This is particularly true for the so-called Arctic haze season (January through April). In summer (June through September), when atmospheric transport patterns change, and precipitation is more frequent, local Arctic sources, i.e., natural sources of aerosols and precursors, play an important role. Over the last few decades, significant reductions in anthropogenic emissions have taken place. At the same time a large body of literature shows evidence that the Arctic is undergoing fundamental environmental changes due to climate forcing, leading to enhanced emissions by natural processes that may impact aerosol properties. In this study, we analyze 9 aerosol chemical species and 4 particle optical properties from 10 Arctic observatories (Alert, Kevo, Pallas, Summit, Thule, Tiksi, Barrow/Utgiavik, Villum, and Gruvebadet and Zeppelin Observatory – both at Ny-Ålesund Research Station) to understand changes in anthropogenic and natural aerosol contributions. Variables include equivalent black carbon, particulate sulfate, nitrate, ammonium, methanesulfonic acid, sodium, iron, calcium and potassium, as well as scattering and absorption coefficients, single scattering albedo and scattering Ångström exponent. First, annual cycles are investigated, which despite anthropogenic emission reductions still show the Arctic haze phenomenon. Second, long-term trends are studied using the Mann–Kendall Theil–Sen slope method. We find in total 41 significant trends over full station records, i.e., spanning more than a decade, compared to 26 significant decadal trends. The majority of significantly declining trends is from anthropogenic tracers and occurred during the haze period, driven by emission changes between 1990 and 2000. For the summer period, no uniform picture of trends has emerged. Twenty-six percent of trends, i.e., 19 out of 73, are significant, and of those 5 are positive and 14 are negative. Negative trends include not only anthropogenic tracers such as equivalent black carbon at Kevo, but also natural indicators such as methanesulfonic acid and non-sea-salt calcium at Alert. Positive trends are observed for sulfate at Gruvebadet. No clear evidence of a significant change in the natural aerosol contribution can be observed yet. However, testing the sensitivity of the Mann–Kendall Theil–Sen method, we find that monotonic changes of around 5 % yr –1 in an aerosol property are needed to detect a significant trend within one decade. This highlights that long-term efforts well beyond a decade are needed to capture smaller changes. It is particularly important to understand the ongoing natural changes in the Arctic, where interannual variability can be high, such as with forest fire emissions and their influence on the aerosol population. To investigate the climate-change-induced influence on the aerosol population and the resulting climate feedback, long-term observations of tracers more specific to natural sources are needed, as well as of particle microphysical properties such as size distributions, which can be used to identify changes in particle populations which are not well captured by mass-oriented methods such as bulk chemical composition.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Secular Eccentricity Oscillations in Axisymmetric Disks of Eccentric Orbits

Massive bodies undergo orbital eccentricity oscillations when embedded in an axisymmetric disk of smaller mass orbits. These eccentricity oscillations are driven by secular torques that seek to equalize the apsidal precession rates of all the orbits in the disk. We investigate this mechanism within the context of detached objects in the outer solar system, but we find that the oscillation timescale is too long for it to be dynamically important. It could however be interesting for phenomenon a bit farther from home, namely, feeding supermassive black holes and polluting the surfaces of white dwarf stars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Towards testing the theory of gravity with DESI: summary statistics, model predictions and future simulation requirements

Shortly after its discovery, General Relativity (GR) was applied to predict the behavior of our Universe on the largest scales, and later became the foundation of modern cosmology. Its validity has been verified on a range of scales and environments from the Solar system to merging black holes. However, experimental confirmations of GR on cosmological scales have so far lacked the accuracy one would hope for — its applications on those scales being largely based on extrapolation and its validity there sometimes questioned in the shadow of the discovery of the unexpected cosmic acceleration. Future astronomical instruments surveying the distribution and evolution of galaxies over substantial portions of the observable Universe, such as the Dark Energy Spectroscopic Instrument (DESI), will be able to measure the fingerprints of gravity and their statistical power will allow strong constraints on alternatives to GR. In this paper, based on a set of N-body simulations and mock galaxy catalogs, we study the predictions of a number of traditional and novel summary statistics beyond linear redshift distortions in two well-studied modified gravity models — chameleon f(R) gravity and a braneworld model — and the potential of testing these deviations from GR using DESI. These summary statistics employ a wide array of statistical properties of the galaxy and the underlying dark matter field, including two-point and higher-order statistics, environmental dependence, redshift space distortions and weak lensing. We find that they hold promising power for testing GR to unprecedented precision. The major future challenge is to make realistic, simulation-based mock galaxy catalogs for both GR and alternative models to fully exploit the statistic power of the DESI survey (by matching the volumes and galaxy number densities of the mocks to those in the real survey) and to better understand the impact of key systematic effects. Using these, we identify future simulation and analysis needs for gravity tests using DESI.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

The association between neighborhood obesogenic factors and prostate cancer risk and mortality: the Southern Community Cohort Study

Background: Prostate cancer is one of the leading causes of cancer-related mortality among men in the United States. We examined the role of neighborhood obesogenic attributes on prostate cancer risk and mortality in the Southern Community Cohort Study (SCCS). Methods: From the total of 34,166 SCCS male participants, 28,356 were included in the analysis. We assessed the relationship between neighborhood obesogenic factors [neighborhood socioeconomic status (nSES) and neighborhood obesogenic environment indices including the restaurant environment index, the retail food environment index, parks, recreational facilities, and businesses] and prostate cancer risk and mortality by controlling for individual-level factors using a multivariable Cox proportional hazards model. We further stratified prostate cancer risk analysis by race and body mass index (BMI). Results: Median follow-up time was 133 months [interquartile range (IQR): 103, 152], and the mean age was 51.62 (SD: ± 8.42) years. There were 1,524 (5.37%) prostate cancer diagnoses and 98 (6.43%) prostate cancer deaths during follow-up. Compared to participants residing in the wealthiest quintile, those residing in the poorest quintile had a higher risk of prostate cancer (aHR = 1.32, 95% CI 1.12–1.57, p = 0.001), particularly among non-obese men with a BMI < 30 (aHR = 1.46, 95% CI 1.07–1.98, p = 0.016). The restaurant environment index was associated with a higher prostate cancer risk in overweight (BMI ≥ 25) White men (aHR = 3.37, 95% CI 1.04–10.94, p = 0.043, quintile 1 vs. None). Obese Black individuals without any neighborhood recreational facilities had a 42% higher risk (aHR = 1.42, 95% CI 1.04–1.94, p = 0.026) compared to those with any access. Compared to residents in the wealthiest quintile and most walkable area, those residing within the poorest quintile (aHR = 3.43, 95% CI 1.54–7.64, p = 0.003) or the least walkable area (aHR = 3.45, 95% CI 1.22–9.78, p = 0.020) had a higher risk of prostate cancer death. Conclusion: Living in a lower-nSES area was associated with a higher prostate cancer risk, particularly among Black men. Restaurant and retail food environment indices were also associated with a higher prostate cancer risk, with stronger associations within overweight White individuals. Finally, residing in a low-SES neighborhood or the least walkable areas were associated with a higher risk of prostate cancer mortality.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Theoretical framework for new magnetic materials for quantum computing and information storage. Final report for the Award No. DE-SC0018910

The focus of this grant was on molecular magnetic materials for information storage and quantum computing. We have been developing robust, first-principle methods for computing relevant electronic and magnetic properties of molecular building blocks (SMMs) of novel magnetic materials and quantum computers. These tools enable theoretical modeling of SMMs’ behavior, facilitating the interpretation of experimental studies and aiding the design of novel magnetic materials. Our strategy is based on the spin-flip (SF) approach, which extends the hierarchy of black-box single-reference methods to strongly correlated systems. Specifically, we developed general scalable algorithms and computer codes for calculating molecular properties, with an emphasis on spin-related properties, such as zero-field splittings, hyperfine couplings, and g-tensors. While our primary focus was on SF wave functions and SF-TDDFT, the underlying theory and computer codes were formulated using reduced density matrices, such that these tools are applicable to a broader class of methods. To extend the scope of applicability of wave-function-based SF methods to larger systems, we developed reduced-scaling approaches for the equation-of-motion coupled-cluster (EOM-CC) methods and continue developing libtensor (our open-source general tensor contraction library for many-body methods). We carried out extensive benchmarks and also carried out several applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Speed of quantum information spreading in chaotic systems

In this work, we present a general theory of quantum information propagation in chaotic quantum many-body systems. The generic expectation in such systems is that quantum information does not propagate in localized form; instead, it tends to spread out and scramble into a form that is inaccessible to local measurements. To characterize this spreading, we define an information speed via a quench-type experiment and derive a general formula for it as a function of the entanglement density of the initial state. As the entanglement density varies from zero to one, the information speed varies from the entanglement speed to the butterfly speed. We verify that the formula holds both for a quantum chaotic spin chain and in field theories with an AdS/CFT gravity dual. For the second case, we study in detail the dynamics of entanglement in two-sided Vaidya-AdS-Reissner-Nordstrom black branes. We also show that, with an appropriate decoding process, quantum information can be construed as moving at the information speed, and, in the case of AdS/CFT, we show that a locally detectable signal propagates at the information speed in a spatially local variant of the traversable wormhole setup.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗