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The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a long-standing challenge. We introduce ChargE3Net, an E(3)-equivariant graph neural network for predicting electron density in atomic systems. ChargE3Net enables the learning of higher-order equivariant feature to achieve high predictive accuracy and model expressivity. We show that ChargE3Net exceeds the performance of prior work on diverse sets of molecules and materials. When trained on the massive dataset of over 100K materials in the Materials Project database, our model is able to capture the complexity and variability in the data, leading to a significant 26.7% reduction in self-consistent iterations when used to initialize DFT calculations on unseen materials. Furthermore, we show that non-self-consistent DFT calculations using our predicted charge densities yield near-DFT performance on electronic and thermodynamic property prediction at a fraction of the computational cost. Further analysis attributes the greater predictive accuracy to improved modeling of systems with high angular variations. These results illuminate a pathway towards a machine learning-accelerated ab initio calculations for materials discovery.

We analyzed high resolution X-ray spectra in the wavelength range of 1.5 -- 25 A of three of its X-ray brightest members obtained with the High Energy Transmission Grating Spectrometer (HETGS) on-board the Chandra X-ray Observatory. The DEM derived from over 80 emission lines in the spectrum of Theta Ori C indicates three peaks located at 7.9 MK, 25 MK, and 66 MK. The emission measure varies over the 15.4 day wind period of the star. For the two phases observed, the low temperature emission remains stable, while the high temperature emission shows significant differences. The line widths seem to show a similar bifurcation, where we resolve some of the soft X-ray lines with velocities up to 850 km/s, whereas the bulk of the lines remain unresolved. None of the lines are resolved for Theta Ori A and E. The high temperature emissivity contributes to most of the total X-ray flux in all stars. The bulk of the X-ray emission cannot be produced by shock instabilities in a radiation driven wind and are likely the result of magnetic confinement in all three stars. The fact that all stars appear to be magnetic and are near zero age on the main sequence also raises the issue whether the Orion stars are simply different or whether young massive stars enter the main sequence carrying significant magnetic fields., Comment: 18 pages, 11 figures, accepted by ApJ

We observed AR Lac, an eclipsing RS CVn binary star, with the Chandra High Energy Grating Spectrometer for a total of 100 ks divided into six intervals covering both quadratures and eclipses. We repeated observations at each phase. At least two flares were seen, in which the flux increased by factors of two and four. The flares occurred near eclipse phases and compromised detection of eclipse modulation. The quadrature fluxes were the most stable, but they also show non-repeating trends. Quadrature line profiles are broadened relative to eclipse profiles, presumably due to orbital velocity Doppler shifted emission from each binary component. The spectrum appears to be iron poor and neon rich, similar to HR 1099, but not as extreme as II Pegasi. We will examine line strengths, widths, and positions vs. phase, and present preliminary differential emission measure models and abundance determinations using the APED emissivity database. This work is supported by NASA contract NAS8-38249 (HETG) and SAO SV1-61010 (CXC) to MIT., Comment: 6 pages, 5 color figures. To appear in the proceedings of the 12th Cambridge Workshop on "Cool Stars, Stellar Systems, and the Sun"