Engineering topics
Publications and source records attributed to Dawson, William.
popclass is a lightweight python package that allows fast, probabilistic classification of the lens of a microlensing event given the event's posterior distribution and a model of the Galaxy. popclass provides the bridge between Galactic simulation and lens classification, an interface to common Bayesian inference libraries, and the ability for users to flexibly specify their own Galactic model and classification parameters.
This Roadmap article provides a succinct, comprehensive overview of the state of electronic structure methods and software for molecular and materials simulations. Seventeen distinct sections collect insights by 51 leading scientists in the field. Each contribution addresses the status of a particular area, as well as current challenges and anticipated future advances, with a particular eye towards software related aspects and providing key references for further reading. Foundational sections cover density functional theory and its implementation in real-world simulation frameworks, Green's function based many-body perturbation theory, wave-function based and stochastic electronic structure approaches, relativistic effects and semiempirical electronic structure theory approaches. Subsequent sections cover nuclear quantum effects, real-time propagation of the electronic structure, challenges for computational spectroscopy simulations, and exploration of complex potential energy surfaces. The final sections summarize practical aspects, including computational workflows for complex simulation tasks, the impact of current and future high-performance computing architectures, software engineering practices, education and training to maintain and broaden the community, as well as the status of and needs for electronic structure based modeling from the vantage point of industry environments. Overall, the field of electronic structure software and method development continues to unlock immense opportunities for future scientific discovery, based on the growing ability of computations to reveal complex phenomena, processes and properties that are determined by the make-up of matter at the atomic scale, with high precision.
SSAPy is a python package allowing for fast and precise orbital modeling. SSAPy is designed with speed and accuracy in mind and offers the following capabilities: - A variety of integrators, including Runge-Kutta, SciPy, SGP4, etc. - Customizable force propagation models, including a variety of Earth gravity models, lunar gravity, radiation pressure, etc. - Multiple-hypothesis tracking (MHT) UCT linker - Vectorized computations - Short arc probabilistic orbit determination - Conjunction probability estimation - Uncertainty quantification - Monte Carlo data fusion - Support for multiple coordinate frames (with coordinate frame conversions)
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing.
This is the final project report for the Grid Modernization Laboratory Consortium (GMLC) Resilient Distribution System (RDS) Citadels project. The primary goal of this GMLC project was to increase the operational flexibly of power systems by engaging microgrids distributedly, coordinated using consensus algorithms. The primary goal was successfully achieved. The primary goal was divided into three areas: Implement peer-to-peer control between microgrid controllers using the Open Field Message Bus (OpenFMB) approach; Develop and implement consensus algorithms on commercially available hardware that allows a group of microgrids to distributedly implement operational controls; Develop the architectures and controls to enable groups of microgrids to coordinate their operations to support the bulk power system during abnormal events, and end-use loads in the event the bulk power systems fail.
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The United States faces an ever-increasingly multi-polar security environment dominated by great power competition with China and a lingering Russian threat as well as from would-be regional hegemons led by ambitions from Iran and North Korea. Our adversaries are pursuing and expanding the strategic means by-which they have an asymmetric offset (e.g., cyber, space, and other modes below the level of armed conflict). To combat and deter against the widening range of hostile actions, the U.S. must have additional capabilities with-which to deter. All of which drives us towards a more thoughtful integrated approach to deterrence, attempting to best align deterrent tools with the adversary actions in order to maximize the credibility of our deterrent. Such an approach complicates our deterrence strategy and demands a methodology to assess whether the U.S. has the deterrent tools necessary to deter the adversarial actions most costly to the U.S. To address this complexity, we create a framework to comprehensively and systematically assess our deterrent tools as qualitatively measured against the adversarial actions we wish to deter. Deterrence is ultimately an operation in the cognitive domain and at the heart of the framework presented here is the fundamental deterrence calculus which we use as the defining measure of whether a tool will credibly deter a given action. We describe the eight levers of the deterrence calculus and distill these levers to four products that are used to qualitatively assess the overall effectiveness of deterrence tools against adversarial actions. Credibility is determined by two principal variables: the technical credibility of the deterrent tool, and the principle of proportionality. Technical credibility of realized deterrence products is assessed through development of key mission requirements and hardware (e.g., components) that will impose costs, deny benefits, or encourage restraint. The principle of proportionality qualitatively asserts that for a deterrent tool to be cognitively credible, the costs imposed against, or benefits denied by, an action are commensurate to the magnitude of costs received from the adversarial action. By basing this framework on these two fundamentals, it is possible to compare deterrent tools in a systematic approach across the broad spectrum of hostile actions.
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few to thousands or, in some examples, millions of atoms. Different discretization schemes (basis sets) and different system geometries (finite non-periodic vs. infinite periodic boundary conditions) yield matrices with different structures. The ELectronic Structure Infrastructure (ELSI) project provides an open-source software interface to facilitate the implementation and optimal use of high-performance solver libraries covering cubic scaling eigensolvers, linear scaling density-matrix-based algorithms, and other reduced scaling methods in between. In this paper, we present recent improvements and developments inside ELSI, mainly covering (1) new solvers connected to the interface, (2) matrix layout and communication adapted for parallel calculations of periodic and/or spin-polarized systems, (3) routines for density matrix extrapolation in geometry optimization and molecular dynamics calculations, and (4) general utilities such as parallel matrix I/O and JSON output. The ELSI interface has been integrated into four electronic structure code projects (DFTB+, DGDFT, FHI-aims, SIESTA), allowing us to rigorously benchmark the performance of the solvers on an equal footing. Based on results of a systematic set of large-scale benchmarks performed with Kohn–Sham density-functional theory and density-functional tight-binding theory, we identify factors that strongly affect the efficiency of the solvers, and propose a decision layer that assists with the solver selection process. As a result, we describe a reverse communication interface encoding matrix-free iterative solver strategies that are amenable, e.g., for use with planewave basis sets.
Massive foreground galaxy clusters magnify and distort the light of objects behind them, permitting a view into both the extremely distant and intrinsically faint galaxy populations. Here we present the $z\sim 6\mbox{--}8$ candidate high-redshift galaxies from the Reionization Lensing Cluster Survey (RELICS), a Hubble and Spitzer Space Telescope survey of 41 massive galaxy clusters spanning an area of ≈200 arcmin2. These clusters were selected to be excellent lenses, and we find similar high-redshift sample sizes and magnitude distributions as the Cluster Lensing And Supernova survey with Hubble (CLASH). We discover 257, 57, and eight candidate galaxies at z ~ 6, 7, and 8 respectively, (322 in total). The observed (lensed) magnitudes of the z ~ 6 candidates are as bright as AB mag ~23, making them among the brightest known at these redshifts, comparable with discoveries from much wider, blank-field surveys. RELICS demonstrates the efficiency of using strong gravitational lenses to produce high-redshift samples in the epoch of reionization. These brightly observed galaxies are excellent targets for follow-up study with current and future observatories, including the James Webb Space Telescope.
We present deep Chandra observations of A3411–12, a remarkable merging cluster that hosts the most compelling evidence for electron reacceleration at cluster shocks to date. Using the ${Y}_{{\rm{X}}}\mbox{--}M$ scaling relation, we find r 500 ~ 1.3 Mpc, ${M}_{500}=(7.1\pm 0.7)\times {10}^{14}\ {M}_{\odot }$, ${kT}=6.5\pm 0.1\,\mathrm{keV}$, and a gas mass of ${M}_{{\rm{g}},500}=(9.7\pm 0.1)\times {10}^{13}{M}_{\odot }$. The gas mass fraction within r 500 is ${f}_{{\rm{g}}}=0.14\pm 0.01$. We compute the shock strength using density jumps to conclude that the Mach number of the merging subcluster is small ($M\leqslant {1.15}_{-0.09}^{+0.14}$). Here, we also present density, temperature, pseudo-pressure, and pseudo-entropy maps. Based on the pseudo-entropy map, we conclude that the cluster is undergoing a mild merger, consistent with the small Mach number. On the other hand, radio relics extend over Mpc scale in the A3411–12 system, which strongly suggests that a population of energetic electrons already existed over extended regions of the cluster.
Gravitational microlensing is one of the few means of finding primordial black holes (PBHs), if they exist. Recent LIGO detections of 30 M ⊙ black holes have re-invigorated the search for PBHs in the 10–100 M ⊙ mass regime. Furthermore, individual PBH microlensing events cannot easily be distinguished from stellar lensing events from photometry alone. However, the distribution of microlensing timescales ( t E , the Einstein radius crossing time) can be analyzed in a statistical sense using models of the Milky Way with and without PBHs. While previous works have presented both theoretical models and observational constrains for PBHs (e.g., Calcino et al. 2018; Niikura et al. 2019), surprisingly, they rarely show the observed quantity—the t E distribution—for different abundances of PBHs relative to the total dark matter mass ( f PBH ).
The most distant galaxies known are at z ~ 10–11, observed 400–500 Myr after the Big Bang. The few z ~ 10–11 candidates discovered to date have been exceptionally small, barely resolved, if at all, by the Hubble Space Telescope. In this study we present the discovery of SPT0615-JD1, a fortuitous z ~ 10 (zphot = ${9.9}_{-0.6}^{+0.8}$) galaxy candidate stretched into an arc over ~2farcs5 by the effects of strong gravitational lensing. Discovered in the Reionization Lensing Cluster Survey (RELICS) Hubble Treasury program and companion S-RELICS Spitzer program, this candidate has a lensed H-band magnitude of 24.6 ± 0.1 AB mag. With a magnification of μ ~ 4–7 estimated from our lens models, the delensed intrinsic magnitude is 26.7 ± 0.1 AB mag, and the half-light radius is re < 0.8 kpc, both consistent with other z > 9 candidates. The inferred stellar mass ($\mathrm{log}[{M}_{\star }/{M}_{\odot }]={8.3}_{-0.2}^{+0.3}$) and star formation rate ($\mathrm{log}[\mathrm{SFR}/{M}_{\odot }\,{\mathrm{yr}}^{-1}]={1.1}_{-0.4}^{+0.5}$) indicate that this candidate is a typical star-forming galaxy on the z > 6 SFR–Msstarf relation. We note that three independent lens models predict two counter images, at least one of which should be of a similar magnitude to the arc, but these counter images are not yet detected. Counter images would not be expected if the arc were at lower redshift. The relatively large physical size could be due to a merger or accretion event, while the unprecedented lensed size of this z ~ 10 candidate offers the potential for ALMA and the James Webb Space Telescope to study the geometric and kinematic properties of a galaxy observed 500 Myr after the Big Bang.
First-principles molecular dynamics (FPMD) simulations based on density functional theory are becoming increasingly popular for the description of liquids. In view of the high computational cost of these simulations, the choice of an appropriate equilibration protocol is critical. In this study, we assess two methods of estimation of equilibration times using a large dataset of first-principles molecular dynamics simulations of water. The Gelman-Rubin potential scale reduction factor [A. Gelman and D. B. Rubin, Stat. Sci. 7, 457 (1992)] and the marginal standard error rule heuristic proposed by White [Simulation 69, 323 (1997)] are evaluated on a set of 32 independent 64-molecule simulations of 58 ps each, amounting to a combined cumulative time of 1.85 ns. The availability of multiple independent simulations also allows for an estimation of the variance of averaged quantities, both within MD runs and between runs. We analyze atomic trajectories, focusing on correlations of the Kohn-Sham energy, pair correlation functions, number of hydrogen bonds, and diffusion coefficient. The observed variability across samples provides a measure of the uncertainty associated with these quantities, thus facilitating meaningful comparisons of different approximations used in the simulations. We find that the computed diffusion coefficient and average number of hydrogen bonds are affected by a significant uncertainty in spite of the large size of the dataset used. Lastly, a comparison with classical simulations using the TIP4P/2005 model confirms that the variability of the diffusivity is also observed after long equilibration times. Complete atomic trajectories and simulation output files are available online for further analysis.
The second most significant detection of the Planck Sunyaev-Zel'dovich survey, PLCK G287.0+32.9 (z = 0.385), boasts two similarly bright radio relics and a radio halo. One radio relic is located $\sim 400\,\mathrm{kpc}$ NW of the X-ray peak and the other $\sim 2.8$ Mpc to the SE. This large difference suggests that a complex merging scenario is required. A key missing puzzle for the merging scenario reconstruction is the underlying dark matter distribution in high resolution. Here, we present a joint Subaru Telescope and Hubble Space Telescope weak-lensing analysis of the cluster. Our analysis shows that the mass distribution features four significant substructures. Of the substructures, a primary cluster of mass ${M}_{200{\rm{c}}}={1.59}_{-0.22}^{+0.25}\times {10}^{15}\ {h}_{70}^{-1}\ {M}_{\odot }$ dominates the weak-lensing signal. This cluster is likely to be undergoing a merger with one (or more) subcluster whose mass is approximately a factor of 10 lower. One candidate is the subcluster of mass ${M}_{200{\rm{c}}}={1.16}_{-0.13}^{+0.15}\times {10}^{14}\ {h}_{70}^{-1}\ {M}_{\odot }$ located $\sim 400\,\mathrm{kpc}$ to the SE. The location of this subcluster suggests that its interaction with the primary cluster could be the source of the NW radio relic. Another subcluster is detected $\sim 2$ Mpc to the SE of the X-ray peak with mass ${M}_{200{\rm{c}}}={1.68}_{-0.20}^{+0.22}\times {10}^{14}\ {h}_{70}^{-1}\ {M}_{\odot }$. This SE subcluster is in the vicinity of the SE radio relic and may have created the SE radio relic during a past merger with the primary cluster. The fourth subcluster, ${M}_{200{\rm{c}}}={1.87}_{-0.22}^{+0.24}\times {10}^{14}\ {h}_{70}^{-1}\ {M}_{\odot }$, is NW of the X-ray peak and beyond the NW radio relic.