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At least 1,531 records · Page 85

Strong Dark Matter Self-interactions Diversify Halo Populations within and surrounding the Milky Way

Abstract We perform a high-resolution cosmological zoom-in simulation of a Milky Way (MW)–like system, which includes a realistic Large Magellanic Cloud analog, using a large differential elastic dark matter self-interaction cross section that reaches ≈100 cm 2 g −1 at relative velocities of ≈10 km s −1 , motivated by the diverse and orbitally dependent central densities of dwarf galaxies within and surrounding the MW. We explore the effects of dark matter self-interactions on satellite, splashback, and isolated halos through their abundance, central densities, maximum circular velocities, orbital parameters, and correlations between these variables. We use an effective constant cross section model to analytically predict the stages of our simulated halos’ gravothermal evolution, demonstrating that deviations from the collisionless R max – V max relation can be used to select deeply core-collapsed halos, where V max is a halo’s maximum circular velocity, and R max is the radius at which it occurs. We predict that a sizable fraction (≈20%) of subhalos with masses down to ≈10 8 M ⊙ is deeply core collapsed in our SIDM model. Core-collapsed systems form ≈10% of the isolated halo population down to the same mass; these isolated, core-collapsed halos would host faint dwarf field galaxies with extremely steep central density profiles. Finally, most halos with masses above ≈10 9 M ⊙ are core-forming in our simulation. Our study thus demonstrates how self-interactions diversify halo populations in an environmentally dependent fashion within and surrounding MW-mass hosts, providing a compelling avenue to address the diverse dark matter distributions of observed dwarf galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗

Real-Time Defect Correction in Large-Scale Polymer Additive Manufacturing via Thermal Imaging and Laser Profilometer

Defects can result in a failed part and are costly in terms of time and material. This cost is even greater in the context of large-scale additive manufacturing where the objects can be very large. As a result, a great deal of research has focused on defect identification and mitigation. To address defects during object construction, researchers at Oak Ridge National Laboratory’s Manufacturing Demonstration Facility investigated an in-situ control system comprised of two sensors: a thermal camera and laser profilometer. This control system adjusted material flow and build speed to mitigate three types of defects: low layer times, underfill, and overfill. Several test objects were constructed. The control system was found to adjust build parameters to handle low layer times of approximately 15 seconds and height deviations from -100% underfill (the absence of a layer) to 50% overfill. Within two layers, height deviations could be returned to within 10% of the expected layer height. Further, preliminary results suggest the system can compensate for uneven build surfaces.

Borish, Michael↗

AB INITIO EQUATION OF STATE FOR HYDROGEN-HELIUM MIXTURES WITH RECALIBRATION OF THE GIANT-PLANET MASS-RADIUS RELATION

Using density functional molecular dynamics simulations, we determine the equation of state (EOS) for hydrogen-helium mixtures spanning density-temperature conditions typical of giant-planet interiors, {approx}0.2-9 g cm{sup -3} and 1000-80,000 K for a typical helium mass fraction of 0.245. In addition to computing internal energy and pressure, we determine the entropy using an ab initio thermodynamic integration technique. A comprehensive EOS table with 391 density-temperature points is constructed and the results are presented in the form of a two-dimensional free energy fit for interpolation. Deviations between our ab initio EOS and the semi-analytical EOS model by Saumon and Chabrier are analyzed in detail, and we use the results for initial revision of the inferred thermal state of giant planets with known values for mass and radius. Changes are most pronounced for planets in the Jupiter mass range and below. We present a revision to the mass-radius relationship that makes the hottest exoplanets increase in radius by {approx}0.2 Jupiter radii at fixed entropy and for masses greater than {approx}0.5 Jupiter mass. This change is large enough to have possible implications for some discrepant ''inflated giant exoplanets''.

79 ASTRONOMY AND ASTROPHYSICS↗

A Map of the Local Velocity Substructure in the Milky Way Disk

We confirm, quantify, and provide a table of the coherent velocity substructure of the Milky Way disk within 2 kpc of the Sun toward the Galactic anticenter, with a 0.2 kpc resolution. We use the radial velocities of ∼340,000 F-type stars obtained with the Guoshoujing Telescope (also known as the Large Sky Area Multi-Object Fiber Spectroscopic Telescope, LAMOST), and proper motions derived from the PPMXL catalog. The PPMXL proper motions have been corrected to remove systematic errors by subtracting the average proper motions of galaxies and QSOs that have been confirmed in the LAMOST spectroscopic survey, and that are within 2.°5 of the star’s position. We provide the resulting table of systematic offsets derived from the PPMXL proper motion measurements of extragalactic objects identified in the LAMOST spectroscopic survey. Using the corrected phase-space stellar sample, we find statistically significant deviations in the bulk disk velocity of 20 km s{sup −1} or more in the three-dimensional velocities of Galactic disk stars. The bulk velocity varies significantly over length scales of half a kiloparsec or less. The rotation velocity of the disk increases by 20 km s{sup −1} from the Sun’s position to 1.5 kpc outside the solar circle. Disk stars in the second quadrant, within 1 kpc of the Sun, are moving radially toward the Galactic center and vertically toward a point a few tenths of a kiloparsec above the Galactic plane; looking down on the disk, the stars appear to move in a circular streaming motion with a radius of the order of 1 kpc.

79 ASTRONOMY AND ASTROPHYSICS↗

Moving metal artifact reduction in cone-beam CT scans with implanted cylindrical gold markers

Purpose: Implanted gold markers for image-guided radiotherapy lead to streaking artifacts in cone-beam CT (CBCT) scans. Several methods for metal artifact reduction (MAR) have been published, but they all fail in scans with large motion. Here the authors propose and investigate a method for automatic moving metal artifact reduction (MMAR) in CBCT scans with cylindrical gold markers. Methods: The MMAR CBCT reconstruction method has six steps. (1) Automatic segmentation of the cylindrical markers in the CBCT projections. (2) Removal of each marker in the projections by replacing the pixels within a masked area with interpolated values. (3) Reconstruction of a marker-free CBCT volume from the manipulated CBCT projections. (4) Reconstruction of a standard CBCT volume with metal artifacts from the original CBCT projections. (5) Estimation of the three-dimensional (3D) trajectory during CBCT acquisition for each marker based on the segmentation in Step 1, and identification of the smallest ellipsoidal volume that encompasses 95% of the visited 3D positions. (6) Generation of the final MMAR CBCT reconstruction from the marker-free CBCT volume of Step 3 by replacing the voxels in the 95% ellipsoid with the corresponding voxels of the standard CBCT volume of Step 4. The MMAR reconstruction was performed retrospectively using a half-fan CBCT scan for 29 consecutive stereotactic body radiation therapy patients with 2–3 gold markers implanted in the liver. The metal artifacts of the MMAR reconstructions were scored and compared with a standard MAR reconstruction by counting the streaks and by calculating the standard deviation of the Hounsfield units in a region around each marker. Results: The markers were found with the same autosegmentation settings in 27 CBCT scans, while two scans needed slightly changed settings to find all markers automatically in Step 1 of the MMAR method. MMAR resulted in 15 scans with no streaking artifacts, 11 scans with 1–4 streaks, and 3 scans with severe streaking artifacts. The corresponding numbers for MAR were 8 (no streaks), 1 (1–4 streaks), and 20 (severe streaking artifacts). The MMAR method was superior to MAR in scans with more than 8 mm 3D marker motion and comparable to MAR for scans with less than 8 mm motion. In addition, the MMAR method was tested on a 4D CBCT reconstruction for which it worked equally well as for the 3D case. The markers in the 4D case had very low motion blur. Conclusions: An automatic method for MMAR in CBCT scans was proposed and shown to effectively remove almost all streaking artifacts in a large set of clinical CBCT scans with implanted gold markers in the liver. Residual streaking artifacts observed in three CBCT scans may be removed with better marker segmentation.

60 APPLIED LIFE SCIENCES↗

Effect of polymer residues on the electrical properties of large-area graphene–hexagonal boron nitride planar heterostructures

Polymer residue plays an important role in the performance of 2D heterostructured materials. Herein, we study the effect of polymer residual impurities on the electrical properties of graphene–boron nitride planar heterostructures. Large-area graphene (Gr) and hexagonal boron nitride (h-BN) monolayers were synthesized using chemical vapor deposition techniques. Atomic van-der-Waals heterostructure layers based on varied configurations of Gr and h-BN layers were assembled. The average interlayer resistance of the heterojunctions over a 1 cm 2 area for several planar heterostructure configurations was assessed by impedance spectroscopy and modeled by equivalent electrical circuits. As a result, conductive AFM measurements showed that the presence of polymer residues on the surface of the Gr and h-BN monolayers resulted in significant resistance deviations over nanoscale regions.

36 MATERIALS SCIENCE↗

Top quark forward-backward asymmetry from the 3-3-1 model

The forward-backward asymmetry A{sub FB} in top quark pair production, measured at the Tevatron, is probably related to the contribution of new particles. The Tevatron result is more than a 2{sigma} deviation from the standard model prediction and motivates the application of alternative models introducing new states. However, as the standard model predictions for the total cross section {sigma}{sub tt} and invariant mass distribution M{sub tt} for this process are in good agreement with experiments, any alternative model must reproduce these predictions. These models can be placed into two categories: One introduces the s-channel exchange of new vector bosons with chiral couplings to the light quarks and to the top quark, and another relies on the t-channel exchange of particles with large flavor-violating couplings in the quark sector. In this work, we employ a model which introduces both s- and t-channel nonstandard contributions for the top quark pair production in proton-antiproton collisions. We use the minimal version of the SU(3){sub C} x SU(3){sub L} x U(1){sub X} model (3-3-1 model) that predicts the existence of a new neutral gauge boson, called Z{sup '}. This gauge boson has both flavor-changing couplings to up and top quarks and chiral coupling to the light quarks and to the top quark. This very peculiar model coupling can correct the A{sub FB} for top quark pair production for two ranges of Z{sup '} mass while leading to a cross section and invariant mass distribution quite similar to the standard model ones. This result reinforces the role of the 3-3-1 model for any new physics effect.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

SU-E-T-325: Dosimetric Impact Due to FlexiShield in Electronic Brachytherapy (eBx) of Breast IORT: A Phantom Study

Purpose: To evaluate dosimetric change of eBx plan due to Flexishield. Methods: To simulate a clinically difficult case (skin spacing < 1 cm and touching chest wall), prostheses breast tissue phantom overlaid Xoft spherical balloon applicator. To minimize significant metal streak artifact, megavoltage CT (MVCT) scan was acquired using helical TomoTherapy HiART. Two sets of MVCT images were taken with/without FlexiShield for 15 cases: 4 for small (3–4 cm), 4 for medium (4–5 cm) and 7 for large (5–6 cm) balloon. Total 30 MVCT scans were obtained with 50 % contrast to improve image contrast of balloon relative to breast tissue phantom. Balloon deformation was measured in anterior-posterior (AP) and lateral (LAT) dimensions in the middle of balloon. Skin spacing was also evaluated. Treatment plan was made based on each MVCT scan and two balloon surface doses (AP and LAT directions) and skin dose were compared between plans with/without FlexiShield. Results: The balloon was deformed due to pressure from both FlexiShield (skin side) and FlexiShield mini (chest wall side). Mean ± standard deviation (maximum) value was 1.5 ± 1.0 mm (3.3 mm) for AP compression and 0.4 ± 0.3 mm (1.1 mm) for LAT expansion. Balloon surface dose was increased by 1.8 ± 1.2 Gy (4.9 Gy) at AP point and decreased by 0.4 ± 0.4 Gy (1.3 Gy) at LAT point. Skin spacing was constantly reduced by 1.1 ± 0.8 mm (3 mm). Skin surface dose was increased by 1.5 ± 0.8 Gy (3.3 Gy) and its relative increase was 17.9 ± 9.3% (39.6%). Conclusion: FlexiShield deforms the balloon and reduces skin spacing, thereby resulting in higher dose in AP direction, lower dose in LAT direction, and elevated skin dose compared to the plan without FlexiShield. In the clinic, this balloon deformation and corresponding dose variation should be considered.

60 APPLIED LIFE SCIENCES↗

Conformal image-guided microbeam radiation therapy at the ESRF biomedical beamline ID17

Purpose: Upcoming veterinary trials in microbeam radiation therapy (MRT) demand for more advanced irradiation techniques than in preclinical research with small animals. The treatment of deep-seated tumors in cats and dogs with MRT requires sophisticated irradiation geometries from multiple ports, which impose further efforts to spare the normal tissue surrounding the target. Methods: This work presents the development and benchmarking of a precise patient alignment protocol for MRT at the biomedical beamline ID17 of the European Synchrotron Radiation Facility (ESRF). The positioning of the patient prior to irradiation is verified by taking x-ray projection images from different angles. Results: Using four external fiducial markers of 1.7 mm diameter and computed tomography-based treatment planning, a target alignment error of less than 2 mm can be achieved with an angular deviation of less than 2{sup ∘}. Minor improvements on the protocol and the use of smaller markers indicate that even a precision better than 1 mm is technically feasible. Detailed investigations concerning the imaging dose lead to the conclusion that doses for skull radiographs lie in the same range as dose reference levels for human head radiographs. A currently used online dose monitor for MRT has been proven to give reliable results for the imaging beam. Conclusions: The ESRF biomedical beamline ID17 is technically ready to apply conformal image-guided MRT from multiple ports to large animals during future veterinary trials.

60 APPLIED LIFE SCIENCES↗

Feebates and Fuel Economy Standards: Impacts on Fuel Use in Light-Duty Vehicles and Greenhouse Gas Emissions

This study evaluates the potential impacts of a national feebate system, a market-based policy that consists of graduated fees on low-fuel-economy (or high-emitting) vehicles and rebates for high-fuel-economy (or lowemitting) vehicles. In their simplest form, feebate systems operate under three conditions: a benchmark divides all vehicles into two categories-those charged fees and those eligible for rebates; the sizes of the fees and rebates are a function of a vehicle's deviation from its benchmark; and placement of the benchmark ensures revenue neutrality or a desired level of subsidy or revenue. A model developed by the University of California for the California Air Resources Board was revised and used to estimate the effects of six feebate structures on fuel economy and sales of new light-duty vehicles, given existing and anticipated future fuel economy and emission standards. These estimates for new vehicles were then entered into a vehicle stock model that simulated the evolution of the entire vehicle stock. The results indicate that feebates could produce large, additional reductions in emissions and fuel consumption, in large part by encouraging market acceptance of technologies with advanced fuel economy, such as hybrid electric vehicles.

54 ENVIRONMENTAL SCIENCES↗

Search for Higgs bosons produced in association with a high-energy photon via vector-boson fusion and decaying to a pair of b -quarks in the ATLAS detector

A search for Standard Model Higgs bosons produced in association with a high-energy photon and decaying to $b\bar{b}$ is performed using 133 fb −1 of $\sqrt{s}$ = 13 TeV pp collision data collected with the ATLAS detector at the Large Hadron Collider at CERN. The photon requirement reduces the multijet background, and the H → $b\bar{b}$ decay is the dominant decay mode. Event selection requirements target events produced by vector-boson fusion, the dominant production mode in this channel. Several improvements enhance the search sensitivity compared to previous measurements. These improvements include better background modelling and characterization, the use of a neural-network classifier, and an updated signal extraction strategy adopting a direct binned-likelihood fit to the classifier output. With these improvements, the Higgs boson signal strength is measured to be 0.2 ± 0.7 relative to the Standard Model prediction. This corresponds to an observed significance of 0.3 standard deviations, compared to an expectation of 1.5 standard deviations assuming the Standard Model.

ATLAS experiment↗

Structural, electronic and optical properties of monoclinic Na{sub 2}Ti{sub 3}O{sub 7} from density functional theory calculations: A comparison with XRD and optical absorption measurements

Powder samples of bulk monoclinic sodium trititanate Na{sub 2}Ti{sub 3}O{sub 7} were prepared carefully by solid state reaction, and its monoclinic P2{sub 1}/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E{sub g}=3.51±0.01 eV employing UV–Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=−0.06 Å, Δb=0.02 Å, and Δc=−0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na{sub 2}Ti{sub 3}O{sub 7} optical absorption and complex dielectric function. - Graphical abstract: Monoclinic sodium trititanate Na2Ti3O7 was characterized by experiment and dispersion-corrected DFT calculations. An indirect gap of 3.5 eV is predicted, with heavy electrons and anisotropic holes ruling its conductivity. - Highlights: • Monoclinic Na2Ti3O7 was characterized by experiment (XRD, SEM, UV–Vis spectroscopy). • DFT GGA+TS optimized geometry and optoelectronic properties were obtained. • An experimental (theoretical) indirect gap of 3.5 (3.25) eV is predicted. • Heavy electrons and anisotropic holes rule the conductivity. • Ti-O bond lengths and charge states probably cause oxygen reactivity variations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

FINDING FOSSIL GROUPS: OPTICAL IDENTIFICATION AND X-RAY CONFIRMATION

We report the discovery of 12 new fossil groups (FGs) of galaxies, systems dominated by a single giant elliptical galaxy and cluster-scale gravitational potential, but lacking the population of bright galaxies typically seen in galaxy clusters. These FGs, selected from the maxBCG optical cluster catalog, were detected in snapshot observations with the Chandra X-ray Observatory. We detail the highly successful selection method, with an 80% success rate in identifying 12 FGs from our target sample of 15 candidates. For 11 of the systems, we determine the X-ray luminosity, temperature, and hydrostatic mass, which do not deviate significantly from expectations for normal systems, spanning a range typical of rich groups and poor clusters of galaxies. A small number of detected FGs are morphologically irregular, possibly due to past mergers, interaction of the intra-group medium with a central active galactic nucleus (AGN), or superposition of multiple massive halos. Two-thirds of the X-ray-detected FGs exhibit X-ray emission associated with the central brightest cluster galaxy (BCG), although we are unable to distinguish between AGN and extended thermal galaxy emission using the current data. This sample representing a large increase in the number of known FGs, will be invaluable for future planned observations to determine FG temperature, gas density, metal abundance, and mass distributions, and to compare to normal (non-fossil) systems. Finally, the presence of a population of galaxy-poor systems may bias mass function determinations that measure richness from galaxy counts. When used to constrain power spectrum normalization and {Omega}{sub m}, these biased mass functions may in turn bias these results.

79 ASTRONOMY AND ASTROPHYSICS↗

DID THE INFANT R136 AND NGC 3603 CLUSTERS UNDERGO RESIDUAL GAS EXPULSION?

Based on kinematic data observed for very young, massive clusters that appear to be in dynamical equilibrium, it has recently been argued that such young systems are examples of where the early residual gas expulsion did not happen or had no dynamical effect. The intriguing scenario of a star cluster forming through a single starburst has thereby been challenged. Choosing the case of the R136 cluster of the Large Magellanic Cloud, the most cited one in this context, we perform direct N-body computations that mimic the early evolution of this cluster including the gas-removal phase (on a thermal timescale). Our calculations show that under plausible initial conditions which are consistent with observational data, a large fraction (>60%) of a gas-expelled, expanding R136-like cluster is bound to regain dynamical equilibrium by its current age. Therefore, the recent measurements of velocity dispersion in the inner regions of R136, which indicate that the cluster is in dynamical equilibrium, are consistent with an earlier substantial gas expulsion of R136 followed by a rapid re-virialization (in Almost-Equal-To 1 Myr). Additionally, we find that the less massive Galactic NGC 3603 Young Cluster (NYC), with a substantially longer re-virialization time, is likely to be found to have deviated from dynamical equilibrium at its present age ( Almost-Equal-To 1 Myr). The recently obtained stellar proper motions in the central part of the NYC indeed suggest this and are consistent with the computed models. This work significantly extends previous models of the Orion Nebula Cluster which already demonstrated that the re-virialization time of young post-gas-expulsion clusters decreases with increasing pre-expulsion density.

79 ASTRONOMY AND ASTROPHYSICS↗

Comprehensive rate coefficients for electron-collision-induced transitions in hydrogen

Energy-changing electron-hydrogen atom collisions are crucial to regulating the energy balance in astrophysical and laboratory plasmas and are relevant to the formation of stellar atmospheres, recombination in H II clouds, primordial recombination, three-body recombination, and heating in ultracold and fusion plasmas. Computational modeling of electron-hydrogen collision has been attempted through quantum mechanical scattering state-to-state calculations of transitions involving low-lying energy levels in hydrogen (with principal quantum number n < 7) and at large principal quantum numbers using classical trajectory techniques. Analytical expressions are proposed that interpolate the current quantum mechanical and classical trajectory results for electron-hydrogen scattering in the entire range of energy levels for nearly the entire temperature range of interest in astrophysical environments. An asymptotic expression for the Born cross section is interpolated with a modified expression previously derived for electron-hydrogen scattering in the Rydberg regime using classical trajectory Monte Carlo simulations. The derived formula is compared to existing numerical data for transitions involving low principal quantum numbers, and the dependence of the deviations on temperature is discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

Testing DARKexp against energy and density distributions of Millennium-II halos

We test the DARKexp model for relaxed, self-gravitating, collisionless systems against equilibrium dark matter halos from the Millennium-II simulation. While limited tests of DARKexp against simulations and observations have been carried out elsewhere, this is the first time the testing is done with a large sample of simulated halos spanning a factor of ∼ 50 in mass, and using independent fits to density and energy distributions. We show that DARKexp, a one shape parameter family, provides very good fits to the shapes of density profiles, ρ( r ), and differential energy distributions, N ( E ), of individual simulated halos. The best fit shape parameter φ{sub 0} obtained from the two types of fits are correlated, though with scatter. Our most important conclusions come from ρ( r ) and N ( E ) that have been averaged over many halos. These show that the bulk of the deviations between DARKexp and individual Millennium-II halos come from halo-to-halo fluctuations, likely driven by substructure, and other density perturbations. The average ρ( r ) and N ( E ) are quite smooth and follow DARKexp very closely. The only deviation that remains after averaging is small, and located at most bound energies for N ( E ) and smallest radii for ρ( r ). Since the deviation is confined to 3–4 smoothing lengths, and is larger for low mass halos, it is likely due to numerical resolution effects.

79 ASTRONOMY AND ASTROPHYSICS↗

Predictive Coordinated and Cooperative Voltage Control for Systems With High Penetration of PV

In this paper, we propose a predictive coordinated and cooperative voltage control method in a power distribution system with high penetration of photovoltaic (PV) units. First, an integrated coordinated voltage control of voltage regulators (VRs) tap positions and cooperative distributed control of the reactive power output from PV inverters are used to maintain system voltages within an appropriate bandwidth. Next, solar power forecasting is applied to predict voltage changes, which are used to set the VR tap positions and capacitor switch status to prevent large voltage fluctuations. The fine tuning of voltage adjustment is then achieved by cooperative control of PV inverters to maintain a uniform voltage profile across the system. The proposed method is tested on a modified IEEE 123-node test feeder with high penetration of PVs using real measurement data and compared with the base case. Simulation results demonstrate the effectiveness of the integrated voltage control, as well as the enhancement from the predictive control through solar power forecasting-enabled voltage change estimates. Comparison to previous work in the literature shows significant improvement in terms of voltage deviation and reduction in excessive tap changes.

14 SOLAR ENERGY↗

Stochastic density functional theory

Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn–Sham density matrix (DM). This causes a problem since many types of large systems of interest have a rather broad DM range and are therefore not amenable to analysis using DFT methods. For this reason, the recently proposed stochastic DFT (sDFT), avoiding exhaustive DM evaluations, is emerging as an attractive alternative linear-scaling approach. This review develops a general formulation of sDFT in terms of a (non)orthogonal basis representation and offers an analysis of the statistical errors (SEs) involved in the calculation. Using a new Gaussian-type basis-set implementation of sDFT, applied to water clusters and silicon nanocrystals, it demonstrates and explains how the standard deviation and the bias depend on the sampling rate and the system size in various types of calculations. We also develop a basis-set embedded-fragments theory, demonstrating its utility for reducing the SEs for energy, density of states and nuclear force calculations. Finally, we discuss the algorithmic complexity of sDFT, showing it has CPU wall-time linear-scaling. Lastly, the method parallelizes well over distributed processors with good scalability and therefore may find use in the upcoming exascale computing architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗