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NASA NTRS1990

Stability of an oscillated fluid with a uniform density gradient

Instabilities in a fluid with a constant density gradient that is subject to arbitrarily oriented oscillatory accelerations are considered. With the Boussinesq approximation and for the case of an unbounded fluid, transformation to Lagrangian coordinates allows the reduction of the problem to an ordinary differential equation for each three-dimensional wavenumber. The problem has three parameters: the nondimensional amplitude R of the base-state oscillation, the nondimensional level of background steady acceleration, which for some cases can be represented in terms of a local (in time) Richardson number Ri, and the Prandtl number Pr. Some general bounds on stability are derived. For Pr = 1 closed-form solutions are found for impulse (delta function) accelerations and a general asymptotic solution is constructed for large R and general imposed accelerations. The asymptotic solution takes advantage of the fact that at large R wave growth is concentrated at 'zero points'. These are times when the effective vertical wavenumber passes through zero. Kelvin-Helmholtz instabilities are found to dominate at low R, while Rayleigh-Taylor instabilities dominate at high R. At high R, the uniform shear of the Kelvin-Helmholtz case tends to distort and weaken instability waves. With unsteady flows, Ri = 1/4 is no longer an instability limit. Significant instabilities have been found for sinusoidal forcing for Ri up to 0.6.

Jacqmin, David↗
DOE OSTI2023

A complete spectroscopic catalogue of local galaxies in the northern spring sky: Gas properties and nuclear activity in different environments

With the aim of providing the complete demography of galaxies in the local Universe, including their nuclear properties, we present SPRING, a complete census of local galaxies limited to the spring quarter of the northern sky (10h < RA < 16h; 0° < Dec < 65°). The SPRING catalogue is a flux- and volume-limited sample (r < 17.7 mag, cz < 10 000 km s -1 ) of 30 597 galaxies, including the Virgo, Coma, and A1367 clusters. Images and spectra were individually examined to clear the sample from unwanted entries. To inspect possible secular and environmental dependencies of the various nuclear excitation properties (star-forming versus active nuclei), we performed a multi-dimensional analysis by dividing the total sample according to: (i) their position in the (NUV - i) versus M star diagram, (ii) the local galaxy density, (iii) the stellar mass, (iv) the halo mass of the group to which galaxies belong, and (v) the neutral hydrogen content. We present a new calibration of the optical diameter-based H I-deficiency parameter H I def , employing a reference sample of isolated galaxies extracted from SPRING. At intermediate distances between Virgo and Coma, we identify a ring-like structure of galaxies constituted by three large filaments, each with a length of approximately 20h -1 Mpc, mostly composed of blue-cloud galaxies with stellar masses M star ≲ 10 10 M ⊙ . The fraction of H I-deficient galaxies within the filament (~30%) suggests that filaments are a transitioning environment between lower- and higher-overdensity environments in terms of H I content, as we find a clear progression from field galaxies to the filament and cluster galaxies for an increasing H I def parameter. We classify the nuclear spectra according to the four-line Baldwin-Phillips-Terlevich (BPT) and the two-line EWHα versus [NII]/Hα (WHAN) diagnostic diagrams, and investigate the variation in the fraction of active nuclei hosts with stellar mass, as well as their colours and environments. We observe that the fraction of low-ionisation nuclear emitting regions (LINERs) is a steep function of stellar mass, for example, it is consistent with zero up to M star ≲ 10 9.5 M ⊙ and becomes ~40% for M star ≳ 101 0.5 M ⊙ , whereas, for M star ≲ 10 9 - 9.5 M ⊙ , almost the entire spectroscopic sample is constituted of galaxies with star-forming nuclei. We investigate whether the nuclear-excitation fractions depend predominantly on the stellar mass or, conversely, on the galaxy environment. In general, we observe that the mass dependence of the fraction of Seyfert nuclei is not very sensitive to the galaxy environment, whereas the fraction of star-forming nuclei is a steeper function of stellar mass in lower-density environments and in blue-cloud galaxies. We find that the fraction of LINERs depends on galaxy colour and, for M star ≳ 10 9.5 - 10 M ⊙ , increases in galaxies belonging to the green valley.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Synchronizing the consistency relation

We study the N-point function of the density contrast to quadratic order in the squeezed limit during the matter-dominated (MD) and radiation-dominated (RD) eras in synchronous gauge. Since synchronous gauge follows the free-fall frame of observers, the equivalence principle dictates that in the gradient approximation for the long-wavelength mode there is only a single, manifestly time-independent consistency relation for the N-point function. This simple form is dictated by the initial mapping between synchronous and local coordinates, unlike Newtonian gauge and its correspondingly separate dilation and Newtonian consistency relations. Dynamical effects only appear at quadratic order in the squeezed limit and are again characterized by a change in the local background, also known as the separate universe approach. We show that for the 3-point function the compatibility between these squeezed-limit relations and second-order perturbation theory requires both the initial and dynamical contributions to match, as they do in single-field inflation. This clarifies the role of evolution or late-time projection effects in establishing the consistency relation for observable bispectra, which is especially important for radiation acoustic oscillations and for establishing consistency below the matter-radiation equality scale in the MD era. Defining an appropriate angle and time average of these oscillations is also important for making separate universe predictions of spatially varying local observables during the RD era, which can be useful for a wider range of cosmological predictions beyond N-point functions.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1978

Magnetic loops, downflows, and convection in the solar corona

Optical and extreme-ultraviolet observations of solar loop structures show that flows of cool plasma from condensations near the loop apex are a common property of loops associated with radiations whose maximum temperature is greater than approximately 7000 K and less than approximately 3,000,000 K. It is suggested that the mass balance of these structures indicates reconnection by means of plasma motion across field lines under rather general circumstances (not only after flares). It is shown that the cool material has lower gas pressure than the surrounding coronal medium. The density structure of the bright extreme ultraviolet loops suggests that downflows of cool gas result from isobaric condensation of plasma that is either out of thermal equilibrium with the local energy deposition rate into the corona, or is thermally unstable. The evidence is thought to indicate that magnetic fields act to induce a pattern of forced convection.

Foukal, P.↗
NASA NTRS2008

SWIFT BAT Survey of AGN

We present the results1 of the analysis of the first 9 months of data of the Swift BAT survey of AGN in the 14-195 keV band. Using archival X-ray data or follow-up Swift XRT observations, we have identified 129 (103 AGN) of 130 objects detected at [b] > 15deg and with significance > 4.8-delta. One source remains unidentified. These same X-ray data have allowed measurement of the X-ray properties of the objects. We fit a power law to the logN - log S distribution, and find the slope to be 1.42+/-0.14. Characterizing the differential luminosity function data as a broken power law, we find a break luminosity logL*(ergs/s)= 43.85+/-0.26. We obtain a mean photon index 1.98 in the 14-195 keV band, with an rms spread of 0.27. Integration of our luminosity function gives a local volume density of AGN above 10(exp 41) erg/s of 2.4x10(exp -3) Mpc(sup -3), which is about 10% of the total luminous local galaxy density above M* = -19.75. We have obtained X-ray spectra from the literature and from Swift XRT follow-up observations. These show that the distribution of log nH is essentially flat from nH = 10(exp 20)/sq cm to 10(exp 24)/sq cm, with 50% of the objects having column densities of less than 10(exp 22)/sq cm. BAT Seyfert galaxies have a median redshift of 0.03, a maximum log luminosity of 45.1, and approximately half have log nH > 22.

Tueller, J.↗
DOE OSTI2024

Effect of Si Content in Electrode and SiO2 Additions to the Slag during Electroslag Remelting

Evolution of Si concentration in 316 stainless steel electrodes was observed during a melting campaign consisting of recycling electroslag remelted (ESR) ingots to make new electrodes using vacuum induction melting (VIM). This campaign consisted of iterations of VIM + ESR operations to optimize melting parameters. The effect of Si content on the melt parameters and ingot quality was further evaluated and additions of SiO2 to the slag chemistry were studied using research-scale experiments, x-ray diffraction (XRF), combustion analysis, visual inspections, and computational tools. The Si concentration was found to decrease by approximately 600 ppm following ESR of 150 lb. research-scale electrodes. Eventually, this led to failure of the slag skin and direct ingot/crucible contact. Additions of SiO2 to the slag at levels matching the original calculated Si concentration in the electrode did not eliminate the slag skin failure and the current during steady state increased to maintain a constant melt rate. In this investigation, we propose a mechanism of slag skin failure consisting of local concentration of current density due to absence, or breakage, of the SiO2 layer around the molten metal drop during ESR. This theory was reinforced by additional experiments in which Nb was added to the electrode to change the structure of the oxide layer around the drops.

Jablonski, Paul↗
DOE OSTI2022

The role of supernova convection for the lower mass gap in the isolated binary formation of gravitational wave sources

ABSTRACT Understanding the astrophysical phenomena involving compact objects requires an insight about the engine behind the core-collapse supernovae (SNe) and the fate of the stellar collapse of massive stars. In particular, this insight is crucial in developing an understanding of the origin and formation channels of the growing populations of the detected black hole–black hole, black hole–neutron star, and neutron star–neutron star mergers. The time-scale of convection growth may have a large effect on the strength of SN explosion and therefore also on the mass distribution of stellar remnants. We adopt new formulas for the relation between the pre-SN star properties and their remnants and check how they impact the population of double compact object (DCO) mergers formed via the isolated binary evolution. The new formulas give one the ability to test a wide spectrum of assumptions on the convection growth time. In particular, the different variants allow for a smooth transition between having a deep mass gap and a remnant mass distribution filled by massive neutron stars and low-mass black holes. We present the distribution of masses, mass ratios, and the local merger rate densities of DCO for the different variants of new formulas and test them together with different approaches to other highly uncertain processes. We find that the mass distribution of DCO mergers is sensitive to the adopted assumption on the SN convection growth time-scale up to $m_1+m_2 \lesssim 35 \, \mathrm{M}_{\odot }$. Between the two extreme tested variants the probability of compact object formation within the mass gap may differ by up to approximately two orders of magnitude.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2000

Formation of Large Regular Satellites of Giant Planets in an Extended Gaseous Nebula: Satellite Migration And Survival - 2

Using an optically thick inner disk and an extended, optically thin outer disk as described in Mosqueira and Estrada, we compute the torque as a function of position in the subnebula, and show that although the torque exerted on the satellite is generally negative, which leads to inward migration as expected, there are regions of the disk where the torque is positive. For our model these regions of positive torque correspond roughly to the locations of Callisto and Iapetus. Though the outer location of zero torque depends on the (unknown) size of the transition region between the inner and outer disks, the result that Saturn's is found much farther out (at approximately 3r(sub c, sup S) where r(sub c, sup S) is Saturn's centrifugal radius) than Jupiter's (at approximately 2r(sub c, sup J), where r(sub c, sup J) is Jupiter's centrifugal radius) is mostly due to Saturn's less massive outer disk, and larger Hill radius. For a satellite to survive in the disk the timescale of satellite migration must be longer than the timescale for gas dissipation. For large satellites (approximately 1000 km) migration is dominated by the gas torque. We consider the possibility that the feedback reaction of the gas disk caused by the redistribution of gas surface density around satellites with masses larger than the inertial mass causes a large drop in the drift velocity of such objects, thus improving the likelihood that they will be left stranded following gas dissipation. We adapt the inviscid inertial mass criterion to include gas drag, and m-dependent non-local deposition of angular momentum.

Mosqueira, I.↗
DOE OSTI2020

Microscopic theory of onset of decaging and bond-breaking activated dynamics in ultradense fluids with strong short-range attractions

We theoretically study thermally activated “in cage” elementary dynamical processes that precede full structural relaxation in ultra-dense particle liquids interacting via strong short range attractive forces. The analysis is based on a microscopic theory formulated at the particle trajectory level built on the dynamic free energy concept and an explicit treatment of how attractive forces control the formation and lifetime of physical bonds. Mean time scales for bond breaking, the early stage of cage escape, and non-Fickian displacement by a fixed amount are analyzed in the repulsive glass, bonded repulsive (attractive) glass, fluid, and dense gel regimes. The theory predicts a strong length-scale-dependent growth of these time scales with attractive force strength at fixed packing fraction, a much weaker slowing down with density at fixed attraction strength, and a strong decoupling of the shorter bond breaking time with the other two time scales that are controlled mainly by perturbed steric caging. All results are in good accord with simulations, and additional testable predictions are made. In conclusion, the classic statistical mechanical projection approximation of replacing all bare attractive and repulsive forces with a single effective force determined by pair structure incurs major errors for describing processes associated with thermally activated escape from transiently localized states.

36 MATERIALS SCIENCE↗
DOE OSTI2021

First-principles modeling of plasmons in aluminum under ambient and extreme conditions

The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. In this work, we highlight the utility of linear response time-dependent density functional theory (LR-TDDFT) as a first-principles framework for consistently modeling plasmon properties. We provide a comprehensive analysis of plasmons in aluminum from ambient to warm dense matter conditions and assess typical properties such as the dynamical structure factor, the plasmon dispersion, and the plasmon lifetime. We compare our results with scattering measurements and with other TDDFT results as well as models such as the random phase approximation, the Mermin approach, and the dielectric function obtained using static local field corrections of the uniform electron gas parametrized from path-integral Monte Carlo simulations. We conclude that results for the plasmon dispersion and lifetime are inconsistent between experiment and theories and that the common practice of extracting and studying plasmon dispersion relations is an insufficient procedure to capture the complicated physics contained in the dynamic structure factor in its full breadth.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1984

Optical Observations of Nearby Interstellar Gas

Observations indicated that a cloud with a heliocentric velocity of approximately -28 km/s and a hydrogen column density that possibly could be on the order of, or greater than, 5 x 10 to the 19 power/square cm is located within the nearest 50 to 80 parsecs in the direction of Ophiuchus. This is a surprisingly large column density of material for this distance range. The patchy nature of the absorption from the cloud indicates that it may not be a feature with uniform properties, but rather one with small scale structure which includes local enhancements in the column density. This cloud is probably associated with the interstellar cloud at about the same velocity in front of the 20 parsec distant star alpha Oph (Frisch 1981, Crutcher 1982), and the weak interstellar polarization found in stars as near as 35 parsecs in this general region (Tinbergen 1982). These data also indicate that some portion of the -14 km/s cloud also must lie within the 100 parsec region. Similar observations of both Na1 and Ca2 interstellar absorption features were performed in other lines of sight. Similar interstellar absorption features were found in a dozen stars between 20 and 100 parsecs of the Sun.

Frisch, P. C.↗
NASA NTRS1992

Venus lower thermosphere studies

Studies undertaken in this project have sought to understand lower thermospheric structure and dynamics (less than or equal to 145 km), particularly the processes responsible. This is a region just below the reach of in-situ instruments onboard PVO (Pioneer Venus Orbiter) during the first few diurnal cycles. PVO remote airglow observations (nitric oxide, O2, visible, O 1304A) have been coupled with ground-based observations (CO densities, winds, temperatures, O2 IR nightglow) to address the behavior of lower thermospheric winds and chemistry over 95 to 150 km. This interpretation of PVO and related data is accomplished by using the NCAR Venus thermospheric general circulation model (VTGCM) (Bougher et al., 1988; 1990). This model has been modified over the last two years to improve its ability to calculate O, CO, and O2 densities, temperatures, nightglow, and subsolar-to-antisolar and zonal winds over 95 to 150 km (Bougher and Borucki, 1992). Our VTGCM studies show that: (1) O2 visible and IR nightglow distributions can be used to trace lower thermosphere / upper mesosphere winds over 100-130 km. Typically, weak zonal winds (less than or equal to 25 m/sec) and nightglow maximum patches near 0100 LT prevail. Occasionally, strong zonal winds (30-60 m/sec) and airglow patches peaking near 0300 LT characterize the Venus lower thermosphere. (2) It is clear that the dynamics of the Venus 90-130 km region is highly variable on time scales as short as an hour. This is most likely due to the time variable nature of upward propagating gravity waves, which grow in amplitude and eventually break. The resulting turbulence gives rise to local time variable eddy diffusion and momentum drag, both of which strongly impact global density and nightglow distributions. (3) The oxygen chemistry (O, O2, etc.) over 90-120 km is strongly dependent on HO(x) and CLO(x) tracer species that must be properly included in any coupled chemical dynamical model. (4) The density profiles of light species (O, CO, N, He) are strongly affected by large-scale transport by the winds. Strong eddy diffusion is not a suitable model parameterization for approximating these light species, especially for extrapolation into the region below 140 km where PVO in-situ data is lacking. Instead, the fully coupled chemical dynamical VTGCM model should be used to improve estimates of densities within the VTS3 empirical model (Hedin et al., 1983) below 140 km.

Bougher, Stephen W.↗
DOE OSTI2021

Heat transport in liquid water from first-principles and deep neural network simulations

In this work, we compute the thermal conductivity of water within linear response theory from equilibrium molecular dynamics simulations, by adopting two different approaches. In one, the potential energy surface (PES) is derived on the fly from the electronic ground state of density functional theory (DFT) and the corresponding analytical expression is used for the energy flux. In the other, the PES is represented by a deep neural network (DNN) trained on DFT data, whereby the PES has an explicit local decomposition and the energy flux takes a particularly simple expression. By virtue of a gauge invariance principle, established by Marcolongo, Umari, and Baroni, the two approaches should be equivalent if the PES were reproduced accurately by the DNN model. We test this hypothesis by calculating the thermal conductivity, at the GGA (PBE) level of theory, using the direct formulation and its DNN proxy, finding that both approaches yield the same conductivity, in excess of the experimental value by approximately 60%. Besides being numerically much more efficient than its direct DFT counterpart, the DNN scheme has the advantage of being easily applicable to more sophisticated DFT approximations, such as meta-GGA and hybrid functionals, for which it would be hard to derive analytically the expression of the energy flux. We find in this way that a DNN model, trained on meta-GGA (SCAN) data, reduces the deviation from experiment of the predicted thermal conductivity by about 50%, leaving the question open as to whether the residual error is due to deficiencies of the functional, to a neglect of nuclear quantum effects in the atomic dynamics, or, likely, to a combination of the two.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Discovery of highly ionized species in the ultraviolet spectrum of Feige 24

A high-resolution ultraviolet spectrum of the nearby (90 pc) white dwarf binary Feige 24 (DA + M1-2 V) obtained with the International Ultraviolet Explorer satellite (IUE) reveals two sets of absorption features in the species C IV, Si IV, and N V. The low-velocity component (V approximately 1 km/s) arises from the local interstellar gas apparently ionized by the white dwarf. The second component, at high velocities (V approximately +83 km/s), arises in the atmosphere of the white dwarf in the Feige 24 system. The presence of this large velocity shift supplies the first strong evidence for narrow absorption cores due to high-temperature species in a white dwarf atmosphere. Observations around the orbital period will provide a direct measurement of the gravitational redshift and the mass of the white dwarf. The inferred hydrogen density is 0.008 per cu cm toward this source.

Dupree, A. K.↗
NASA NTRS2005

The Abundance of Interstellar Fluorine

The primary objective of this program was to obtain FUSE observations of the interstellar absorption lines of F I at 951 and 954 Angstroms to derive the abundance of fluorine toward the star HD 164816. The nucleosynthetic source(s) of fluorine are still a matter of debate - the present day abundance of fluorine can potentially constrain models for pulsationally driven dredge-up in asymptotic giant branch stars. An accurate measure for the depletion behavior of fluorine will determine whether it may be detectable in QSO absorption line systems - an unambiguous detection of fluorine at suitably high redshifts would provide the best evidence to date for the neutrino process in massive stars. Furthermore, due to its extreme reactivity, measurement of the gas-phase interstellar fluorine abundance is important for models of grain chemistry. Despite the importance of measuring the interstellar fluorine abundance, at the time of our proposal only one previous detection has been made due to the low relative abundance of fluorine, the lack of lines outside the far-UV, and the blending of the available F I transitions with lines of Hz. The star HD 164816 is associated with the Lagoon nebula (M8), and at a distance of approximately 1.5 kpc probes both distant and local gas. Beginning April 8th, 2004 FUSE FP-Split observations of the star HD 164816 were obtained for this program. This data became available in the FUSE data archive May 21, 2004, and these observations were then downloaded and we began our analysis. Our analysis procedure has involved (1) fitting stellar models to the FUSE spectra, (2) using the multiple lines of Hz and N I at other wavelengths in the FUSE bandpass to derive column densities for the lines of H2 and N I which are blended with the F I features at 951 and 954 angstroms (3) the measurement of the column densities of F I and the species O I and C1 I which are important species for the dis-entangling of dust and nucleosynthetic effects. As discussed in our poster paper presented at the Winter 2005 American Astronomical Society meeting (Lauroesch et al. 2004, AAS, 205, 57.06), our analysis of the data taken for this star suggests that the observed fluorine gas-phase abundance (and hence inferred depletion onto dust grains) are consistent with previous measures toward delta Sco (Copernicus) and two recent measures toward stars in Cep OB2 obtained by others with FUSE. We are currently revising the draft a paper for submission to the Astrophysical Journal which presents the results of these observations and in addition our recently obtained FUSE observations of another star (HD 103779, FUSE GO program D073) which shows an apparent slight enhancement in the gas-phase fluorine abundance.

Lauroesch, James T.↗
DOE OSTI2023

Integrated Quantum-Classical Protocol for the Realistic Description of Solvated Multinuclear Mixed-Valence Transition-Metal Complexes and Their Solvatochromic Properties

Linear cyanide-bridged polymetallic complexes, which undergo photoinduced metal-to-metal charge transfer, represent prototypical systems for studying long-range electron-transfer reactions and understanding the role played by specific solute–solvent interactions in modulating the excited-state dynamics. Here, to tackle this problem, while achieving a statistically meaningful description of the solvent and of its relaxation, one needs a computational approach capable of handling large polynuclear transition-metal complexes, both in their ground and excited states, as well as the ability to follow their dynamics in several environments up to nanosecond time scales. Here, we present a mixed quantum classical approach, which combines large-scale molecular dynamics (MD) simulations based on an accurate quantum mechanically derived force field (QMD-FF) and self-consistent QMD polarized point charges, with IR and UV–vis spectral calculations to model the solvation dynamics and optical properties of a cyano-bridged trinuclear mixed-valence compound (trans-[(NC) 5 Fe III (μ-CN)Ru II (pyridine) 4 (μ-NC)Fe III (CN) 5 ] 4– ). We demonstrate the reliability of the QMD-FF/MD approach in sampling the solute conformational space and capturing the local solute–solvent interactions by comparing the results with higher-level quantum mechanics/molecular mechanics (QM/MM) MD reference data. The IR spectra calculated along the classical MD trajectories in different solvents correctly predict the red shift of the CN stretching band in the aprotic medium (acetonitrile) and the subtle differences measured in water and methanol, respectively. By explicitly including the solvent molecules around the cyanide ligands and calculating the thermal averaged absorption spectra using time-dependent density functional theory calculations within the Tamm–Dancoff approximation, the experimental solvatochromic shift is quantitatively reproduced going from water to methanol, while it is overestimated for acetonitrile. This discrepancy can likely be traced back to the lack of important dispersion interactions between the solvent cyano groups and the pyridine substituents in our micro solvation model. The proposed protocol is applied to the ground state in water, methanol, and acetonitrile and can be flexibly generalized to study excited-state nonequilibrium solvation dynamics.

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

Anomalous resistivity and electron heating by lower hybrid drift waves inside reconnecting current sheets

Inside an electron diffusion region of laboratory reconnection experiments, the quasi-electrostatic lower hybrid drift wave (ES-LHDW) is observed when a significant guide field component is present. Through direct measurement of the anomalous drag term and quasilinear analysis, it is shown that ES-LHDW can account for approximately 20% of the mean reconnection electric field in a case with moderate guide field. This value exceeds the contribution from classical resistivity, which is around 10%. The effects of the Lorentz force term, often neglected for electrostatic waves, are crucial for the observed correlation between electric field and density fluctuations. Anomalous electron heating by the perturbed current and resistivity (2.6 MW/m 3 ) also surpasses the classical Ohmic heating, which is about 2.0 MW/m 3 . For the case with a high guide field, significantly higher local electron temperatures were observed during periods of strong ES-LHDW activity. A statistical analysis further supports electron heating by LHDW, showing a larger increase in electron temperature with a high guide field. Finally, data from the Magnetospheric Multiscale mission provide evidence of Landau damping of ES-LHDW, suggesting that ES-LHDW may contribute to the generation of nonthermal electrons along the direction parallel to the magnetic field.

Magnetic reconnection↗
DOE OSTI2025

Evaluating the gradients of localized diabatic state energies and couplings at minimum cost

We calculate the gradients of Boys diabatic state energies and couplings when the electronic vector space is generated by configuration interaction singles. Our approach follows the Lagrangian approach of Paz and Glover (rather than direct differentiation of the adiabatic-to-diabatic approaches that have been published previously). The result is that we achieve a dramatic increase in savings over previous approaches, and the present approach should be immediately useful to scientists focused on electronic relaxation, especially chemists studying electron transfer who wish to go beyond the Condon approximation. Here, a future extension to time-dependent density functional theory in the Tamm–Dancoff approximation is clear.

Chemical physics↗