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NASA NTRS1996

A Full Multi-Grid Method for the Solution of the Cell Vertex Finite Volume Cauchy-Riemann Equations

The system of inhomogeneous Cauchy-Riemann equations defined on a square domain and subject to Dirichlet boundary conditions is considered. This problem is discretised by using the cell vertex finite volume method on quadrilateral meshes. The resulting algebraic problem is overdetermined and the solution is defined in a least squares sense. By this approach a consistent algebraic problem is obtained which differs from the original one by O(h(exp 2)) perturbations of the right-hand side. A suitable cell-based convergent smoothing iteration is presented which is naturally linked to the least squares formulation. Hence, a standard multi-grid algorithm is reported which combines the given smoother and cell-based transfer operators. Some remarkable reduction properties of these operators are shown. A full multi-grid method is discussed which solves the discrete problem to the level of truncation error by employing one multi-grid cycle at each current level of discretisation. Experiments and applications of the full multi-grid scheme are presented.

Borzi, A.↗

NASA NTRS1998

Assimilation of Goes-Derived Skin Temperature Tendencies into Mesoscale Models to Improve Forecasts of near Surface Air Temperature and Mixing Ratio

A technique has been developed for assimilating GOES-FR skin temperature tendencies into the surface energy budget equation of a mesoscale model so that the simulated rate of temperature chance closely agrees with the satellite observations. A critical assumption of the technique is that the availability of moisture (either from the soil or vegetation) is the least known term in the model's surface energy budget. Therefore, the simulated latent heat flux, which is a function of surface moisture availability, is adjusted based upon differences between the modeled and satellite-observed skin temperature tendencies. An advantage of this technique is that satellite temperature tendencies are assimilated in an energetically consistent manner that avoids energy imbalances and surface stability problems that arise from direct assimilation of surface shelter temperatures. The fact that the rate of change of the satellite skin temperature is used rather than the absolute temperature means that sensor calibration is not as critical. An advantage of this technique for short-range forecasts (0-48 h) is that it does not require a complex land-surface formulation within the atmospheric model. As a result, the need to specify poorly known soil and vegetative characteristics is eliminated. The GOES assimilation technique has been incorporated into the PSU/NCAR MM5. Results will be presented to demonstrate the ability of the assimilation scheme to improve short- term (0-48h) simulations of near-surface air temperature and mixing ratio during the warm season for several selected cases which exhibit a variety of atmospheric and land-surface conditions. In addition, validation of terms in the simulated surface energy budget will be presented using in situ data collected at the Southern Great Plains (SGP) Cloud And Radiation Testbed (CART) site as part of the Atmospheric Radiation Measurements Program (ARM).

Lapenta, William M.↗

NASA NTRS2014

Symbiotic Stars in X-rays

Until recently, symbiotic binary systems in which a white dwarf accretes from a red giant were thought to be mainly a soft X-ray population. Here we describe the detection with the X-ray Telescope (XRT) on the Swift satellite of 9 white dwarf symbiotics that were not previously known to be X-ray sources and one that was previously detected as a supersoft X-ray source. The 9 new X-ray detections were the result of a survey of 41 symbiotic stars, and they increase the number of symbiotic stars known to be X-ray sources by approximately 30%. Swift/XRT detected all of the new X-ray sources at energies greater than 2 keV. Their X-ray spectra are consistent with thermal emission and fall naturally into three distinct groups. The first group contains those sources with a single, highly absorbed hard component, which we identify as probably coming from an accretion-disk boundary layer. The second group is composed of those sources with a single, soft X-ray spectral component, which likely arises in a region where low-velocity shocks produce X-ray emission, i.e. a colliding-wind region. The third group consists of those sources with both hard and soft X-ray spectral components. We also find that unlike in the optical, where rapid, stochastic brightness variations from the accretion disk typically are not seen, detectable UV flickering is a common property of symbiotic stars. Supporting our physical interpretation of the two X-ray spectral components, simultaneous Swift UV photometry shows that symbiotic stars with harder X-ray emission tend to have stronger UV flickering, which is usually associated with accretion through a disk. To place these new observations in the context of previous work on X-ray emission from symbiotic stars, we modified and extended the alpha/beta/gamma classification scheme for symbiotic-star X-ray spectra that was introduced by Muerset et al. based upon observations with the ROSAT satellite, to include a new sigma classification for sources with hard X-ray emission from the innermost accretion region. Since we have identified the elusive accretion component in the emission from a sample of symbiotic stars, our results have implications for the understanding of wind-fed mass transfer in wide binaries, and the accretion rate in one class of candidate progenitors of type Ia supernovae.

stars↗

NASA NTRS2024

An Extensible Perturbed Parameter Ensemble for the Community Atmosphere Model Version 6

This paper documents the methodology and preliminary results from a Perturbed Parameter Ensemble (PPE) technique, where multiple parameters are varied simultaneously and the parameter values are determined with Latin hypercube sampling. This is done with the Community Atmosphere Model version 6 (CAM6), the atmospheric component of the Community Earth System Model version 2 (CESM2). We apply the PPE method to CESM2-CAM6 to understand climate sensitivity to atmospheric physics parameters. The initial simulations vary 45 parameters in the microphysics, convection, turbulence and aerosol schemes with 263 ensemble members. These atmospheric parameters are typically the most uncertain in many climate models. Control simulations are analyzed and targeted simulations to understand climate forcing due to aerosols and fast climate feedbacks. The use of various emulators is explored in the multi- dimensional space mapping input parameters to output metrics. Parameter impacts on various model outputs, such as radiation, cloud and aerosol properties are evaluated. Machine learning is also used to probe optimal parameter values against observations. Our findings show that using PPE is a valuable tool for climate uncertainty analysis. Furthermore, by varying many parameters simultaneously, we find that many different combinations of parameter values can produce results consistent with observations, and thus careful analysis of tuning is important. The CESM2-CAM6 PPE is publicly available, and extensible to other configurations to address questions of other model processes in the atmosphere and other model components (e.g. coupling to the land surface).

Machine learning↗

DOE OSTI2026

Cryogenics and purification systems of the ICARUS T600 detector installation at Fermilab

This paper describes the cryogenic and purification systems of the ICARUS T600 detector in its present implementation at the Fermi National Laboratory, Illinois, U.S.A. The ICARUS T600 detector is made of four large Time Projection Chambers, installed in two separate containers of about 275 m 3 each. The detector uses liquid argon both as target and as active medium. For the correct operation of the detector, the liquid argon must be kept in very stable thermal conditions and the contamination of electronegative impurities must be consistently kept at the level of small fractions of parts per billion. The detector was previously operated in Italy, at the INFN Gran Sasso Underground Laboratory (LNGS), in a three-year run on the CERN to LNGS Long Baseline Neutrino Beam. For its operation on the Booster and NuMI neutrino beams at Fermilab, for the search of sterile neutrinos and measurements of neutrino-argon cross sections, the detector was moved from Gran Sasso to CERN for the upgrades required for operation at shallow depth with high intensity neutrino beams. The liquid argon containers, the thermal insulation and all the cryogenic equipment have been completely re-designed and rebuilt, following the schemes of the previous installation in Gran Sasso. The detector and all the equipment have been transported to Fermilab, where they have been installed, tested and recently put into operation. The work described in this paper has been conducted as a joint responsibility of CERN and Fermilab with the supervision provided by the ICARUS Collaboration. Design, installation, testing, commissioning and operation are the result of a common effort of CERN, Fermilab and INFN groups.

Cryogenic detectors↗

NASA NTRS1998

On Soot Inception in Nonpremixed Flames and the Effects of Flame Structure

A simplified three-step model of soot inception has been employed with high activation energy asymptotics to study soot inception in nonpremixed counterflow systems with emphasis on understanding the effects of hydrodynamics and transport. The resulting scheme yields three zones: (1) a fuel oxidation zone wherein the fuel and oxidizer react to form product as well as a radical R, (e.g., H), (2) a soot/precursor formation zone where the radical R reacts with fuel to form "soot/precursor" S, and (3) a soot/precursor consumption zone where S reacts with the oxidizer to form product. The kinetic scheme, although greatly simplified, allows the coupling between soot inception and flame structure to be assessed. The results yield flame temperature, flame location, and a soot/precursor index S(sub I) as functions of Damkohler number for S formation. The soot/precursor index indicates the amount of S at the boundary of the formation region. The flame temperature indirectly indicates the total amount of S integrated over the formation region because as S is formed less heat release is available. The results show that unlike oxidation reactions, an extinction turning-point behavior does not exist for soot. Instead, the total amount of S slowly decreases with decreasing Damkohler number (increasing strain rate), which is consistent with counterflow flame experiments. When the Lewis number of the radical is decreased from unity, the total S reduces due to reduced residence time for the radical in the soot formation region. Similarly, when the Lewis number of the soot/precursor is increased from unity the amount of S increases for all Damkohler numbers. In addition to studying fuel-air (low stoichiometric mixture fraction) flames, the air-side nitrogen was substituted into the fuel, yielding diluted fuel-oxygen (high stoichiometric mixture fraction) flames with the same flame temperature as the fuel - air flames. The relative flame locations were different however, and, consistent with counterflow flame experiments, this difference was found to dramatically reduce the total amount of S generated because the change in stoichiometric mixture fraction affects residence times, temperatures and concentrations in the soot/precursor formation and consumption zones. Furthermore, while the soot/precursor consumption reaction had a negligible effect on the soot process for fuel-air flames it was very important to diluted fuel - oxygen flames.

Chao, B. H.↗

NASA NTRS1998

Computational Investigation and Validation of Twin-Tail Buffet Response Including Dynamics and Control

Multidisciplinary tools for prediction of single rectangular-tail buffet are extended to single swept-back-tail buffet in transonic-speed flow, and multidisciplinary tools for prediction and control of twin-tail buffet are developed and presented. The configuration model consists of a sharp-edged delta wing with single or twin tails that are oriented normal to the wing surface. The tails are treated as cantilevered beams fixed at the root and allowed to oscillate in both bending and torsion. This complex multidisciplinary problem is solved sequentially using three sets of equations on a dynamic single or multi-block grid structure. The first set is the unsteady, compressible, Reynolds-averaged Navier-Stokes equations which are used for obtaining the flow field vector and the aerodynamic loads on the tails. The Navier-Stokes equations are solved accurately in time using the implicit, upwind, flux-difference splitting, finite volume scheme. The second set is the coupled bending and torsion aeroelastic equations of cantilevered beams which are used for obtaining the bending and torsion deflections of the tails. The aeroelastic equations'are solved accurately in time using, a fifth-order-accurate Runge-Kutta scheme. The third set is the grid-displacement equations and the rigid-body dynamics equations, which are used for updating the grid coordinates due to the tail deflections and rigid-body motions. The tail-buffet phenomenon is predicted for highly-swept, single vertical tail placed at the plane of geometric symmetry, and for highly-swept, vertical twin tails placed at three different spanwise separation distances. The investigation demonstrates the effects of structural inertial coupling and uncoupling of the bending and torsion modes of vibration, spanwise positions of the twin-tail, angle of attack, and pitching and rolling dynamic motions of the configuration model on the tail buffet loading and response. The fundamental issue of twin-tail buffet alleviation is addressed using two active flow-control methods. These methods are the tangential leading-edge blowing and the flow suction from the leading-edge vortex cores along their paths. Qualitative and quantitative comparisons with the available experimental data are presented. The comparisons indicate that the present multidisciplinary aeroelastic analysis tools are robust, accurate and efficient.

Kandil, Osama A.↗

NASA NTRS2008

Implementation of Complex Signal Processing Algorithms for Position-Sensitive Microcalorimeters

We have recently reported on a theoretical digital signal-processing algorithm for improved energy and position resolution in position-sensitive, transition-edge sensor (POST) X-ray detectors [Smith et al., Nucl, lnstr and Meth. A 556 (2006) 2371. PoST's consists of one or more transition-edge sensors (TES's) on a large continuous or pixellated X-ray absorber and are under development as an alternative to arrays of single pixel TES's. PoST's provide a means to increase the field-of-view for the fewest number of read-out channels. In this contribution we extend the theoretical correlated energy position optimal filter (CEPOF) algorithm (originally developed for 2-TES continuous absorber PoST's) to investigate the practical implementation on multi-pixel single TES PoST's or Hydras. We use numerically simulated data for a nine absorber device, which includes realistic detector noise, to demonstrate an iterative scheme that enables convergence on the correct photon absorption position and energy without any a priori assumptions. The position sensitivity of the CEPOF implemented on simulated data agrees very well with the theoretically predicted resolution. We discuss practical issues such as the impact of random arrival phase of the measured data on the performance of the CEPOF. The CEPOF algorithm demonstrates that full-width-at- half-maximum energy resolution of < 8 eV coupled with position-sensitivity down to a few 100 eV should be achievable for a fully optimized device.

Smith, Stephen J.↗

NASA NTRS2008

Applications of TRMM-based Multi-Satellite Precipitation Estimation for Global Runoff Simulation: Prototyping a Global Flood Monitoring System

Advances in flood monitoring/forecasting have been constrained by the difficulty in estimating rainfall continuously over space (catchment-, national-, continental-, or even global-scale areas) and flood-relevant time scale. With the recent availability of satellite rainfall estimates at fine time and space resolution, this paper describes a prototype research framework for global flood monitoring by combining real-time satellite observations with a database of global terrestrial characteristics through a hydrologically relevant modeling scheme. Four major components included in the framework are (1) real-time precipitation input from NASA TRMM-based Multi-satellite Precipitation Analysis (TMPA); (2) a central geospatial database to preprocess the land surface characteristics: water divides, slopes, soils, land use, flow directions, flow accumulation, drainage network etc.; (3) a modified distributed hydrological model to convert rainfall to runoff and route the flow through the stream network in order to predict the timing and severity of the flood wave, and (4) an open-access web interface to quickly disseminate flood alerts for potential decision-making. Retrospective simulations for 1998-2006 demonstrate that the Global Flood Monitor (GFM) system performs consistently at both station and catchment levels. The GFM website (experimental version) has been running at near real-time in an effort to offer a cost-effective solution to the ultimate challenge of building natural disaster early warning systems for the data-sparse regions of the world. The interactive GFM website shows close-up maps of the flood risks overlaid on topography/population or integrated with the Google-Earth visualization tool. One additional capability, which extends forecast lead-time by assimilating QPF into the GFM, also will be implemented in the future.

Hong, Yang↗

DOE OSTI2020

Setting the H-mode pedestal structure: variations of particle source location using gas puff and pellet fueling

Experiments in DIII-D show that a particle source location inside the top of the H-mode pedestal (pellets) maintains a higher pedestal pressure than an edge source (gas fueling) through a widening of the electron temperature pedestal with reduction of the temperature gradient. The effect of these two fueling schemes on the H-mode pedestal structure was examined in DIII-D by comparing controlled pellet-fueled and gas-fueled discharges across a fueling scan up to 40 torr 1 s –1 . High resolution electron profiles reveal that gas fueling lowers the pedestal pressure as the density profile shifts radially outwards and the separatrix density increases, while pellet fueling maintains a constant pedestal pressure. The neutral source locations from pellets and gas are determined with the PELLET and UEDGE codes, respectively, and quantify the particle source localization. Pellets provide significant ionization inside the pedestal top while gas puffing localizes ionization in the scrape-off-layer and pedestal foot, broadly consistent with the density profile structure influenced by the source. ELMs are observed to increase in frequency and reduce impurity content as fueling is increased. Stability analysis with ELITE shows that both conditions are near the type-I ELM corner of the peeling–ballooning stability diagram, which is altered significantly by the introduction of pellets. Since transport mechanisms are not observed to change substantially with particle source location, wider pedestals allow the pellet-fueled discharges to retain higher pedestal temperatures at similar pedestal densities. EPED1 is tested to capture the pedestal pressure, under-predicting the height with pellets and over-predicting the height with gas by ~15%. Overall, these results have important implications for future reactors where pellet fueling will be the primary particle source due to an opaque scrape-off-layer by showing that the neutral source location plays a role in setting the structure of the H-mode pedestal.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2001

Entropy Splitting for High Order Numerical Simulation of Vortex Sound at Low Mach Numbers

A method of minimizing numerical errors, and improving nonlinear stability and accuracy associated with low Mach number computational aeroacoustics (CAA) is proposed. The method consists of two levels. From the governing equation level, we condition the Euler equations in two steps. The first step is to split the inviscid flux derivatives into a conservative and a non-conservative portion that satisfies a so called generalized energy estimate. This involves the symmetrization of the Euler equations via a transformation of variables that are functions of the physical entropy. Owing to the large disparity of acoustic and stagnation quantities in low Mach number aeroacoustics, the second step is to reformulate the split Euler equations in perturbation form with the new unknowns as the small changes of the conservative variables with respect to their large stagnation values. From the numerical scheme level, a stable sixth-order central interior scheme with a third-order boundary schemes that satisfies the discrete analogue of the integration-by-parts procedure used in the continuous energy estimate (summation-by-parts property) is employed.

Mueller, B.↗

NASA NTRS2006

Constraining Numerical Geodynamo Modeling with Surface Observations

Numerical dynamo solutions have traditionally been generated entirely by a set of self-consistent differential equations that govern the spatial-temporal variation of the magnetic field, velocity field and other fields related to dynamo processes. In particular, those solutions are obtained with parameters very different from those appropriate for the Earth s core. Geophysical application of the numerical results therefore depends on correct understanding of the differences (errors) between the model outputs and the true states (truth) in the outer core. Part of the truth can be observed at the surface in the form of poloidal magnetic field. To understand these differences, or errors, we generate new initial model state (analysis) by assimilating sequentially the model outputs with the surface geomagnetic observations using an optimal interpolation scheme. The time evolution of the core state is then controlled by our MoSST core dynamics model. The final outputs (forecasts) are then compared with the surface observations as a means to test the success of the assimilation. We use the surface geomagnetic data back to year 1900 for our studies, with 5-year forecast and 20-year analysis periods. We intend to use the result; to understand time variation of the errors with the assimilation sequences, and the impact of the assimilation on other unobservable quantities, such as the toroidal field and the fluid velocity in the core.

Kuang, Weijia↗

NASA NTRS2015

Advanced Stirling Convertor Dual Convertor Controller Testing at NASA Glenn Research Center in the Radioisotope Power Systems System Integration Laboratory

NASA Glenn Research Center (GRC) developed a non-nuclear representation of a Radioisotope Power System (RPS) consisting of a pair of Advanced Stirling Convertors (ASC), a Dual Convertor Controller (DCC) EM (engineering model) 2 & 3, and associated support equipment, which were tested in the Radioisotope Power Systems System Integration Laboratory (RSIL). The DCC was designed by the Johns Hopkins University/Applied Physics Laboratory (JHU/APL) to actively control a pair of Advanced Stirling Convertors (ASC). The first phase of testing included a Dual Advanced Stirling Convertor Simulator (DASCS) which was developed by JHU/APL and simulates the operation and electrical behavior of a pair of ASC's in real time via a combination of hardware and software. RSIL provides insight into the electrical interactions between a representative radioisotope power generator, its associated control schemes, and realistic electric system loads. The first phase of integration testing included the following spacecraft bus configurations: capacitive, battery, and supercapacitor. A load profile, created based on data from several missions, tested the RPS and RSIL ability to maintain operation during load demands above and below the power provided by the RPS. The integration testing also confirmed the DCC's ability to disconnect from the spacecraft when the bus voltage dipped below 22 V or exceeded 36 V. Once operation was verified with the DASCS, the tests were repeated with actual operating ASC's. The goal of this integration testing was to verify operation of the DCC when connected to a spacecraft and to verify the functionality of the newly designed RSIL. The results of these tests are presented in this paper.

systems integration↗

DOE OSTI2022

Evaluating wind speed and power forecasts for wind energy applications using an open-source and systematic validation framework

Building on the verification and validation work developed under the Second Wind Forecast Improvement Project, this work exhibits the value of a consistent procedure to evaluate wind power forecasts. We established an open-source Python code base tailored for wind speed and wind power forecast validation, WE-Validate. The code base can evaluate model forecasts with observations in a coherent manner. To demonstrate the systematic validation framework of WE-Validate, we designed and hosted a forecast evaluation benchmark exercise. We invited forecast providers in industry and academia to participate and submit forecasts for two case studies. We then evaluated the submissions with WE-Validate. Our findings suggest that ensemble means have reasonable skills in time series forecasting, whereas they are often inferior to single ensemble members in wind ramp forecasting. Adopting a voting scheme in ramp forecasting that allows ensemble members to detect ramps independently leads to satisfactory skill scores. Throughout this document, we also emphasize the importance of using statistically robust and resistant metrics as well as equitable skill scores in forecast evaluation.

17 WIND ENERGY↗

DOE OSTI2023

A Look At Topics and Topic Clusters for DOE Laboratories, 1996 - 2021 [Slides]

Beginning in 2018, Elsevier through its Scopus database introduced topics to further refine its classification of publications: Previous classification schemes used concepts such as subject areas, e.g., physics and astronomy, chemistry, computer science, etc.; Topics, in contrast, are much more granular. There are over 96,000 and their titles/contents are very specific, e.g., “Multilayers; Interfaces (materials); Individual layer." Elsevier topic clusters or Clarivate citation topics represent good approaches to examining an institution’s scientific productivity areas. These approaches have the granularity that is not present in the previous categorization approaches used by these databases. The Elsevier topic clusters for the DOE Laboratories do not appear to vary that much over the 1996 – 2021 period. In some cases (ANL, LBNL, LANL, ORNL, and PNNL), there were over 1000 topic clusters at these Laboratories, but a consistent set formed the core of the publication activity. Diversity is viewed as a desirable property of a research portfolio. Examining the balance component of the DOE laboratories, the spread is uneven or not diverse. This may be due to the missions of these laboratories. The balance of a single university was unequal too.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

NASA NTRS1984

A large area imaging gas scintillation proportional counter for use in X-ray astronomy

A large area (200 sq cm), broad bandwidth (0.1-70 keV), imaging gas scintillation proportional counter (IGSPC) has been constructed for use in X-ray astronomy. The IGSPC consists of a high pressure xenon gas scintillation proportional counter (GSPC) coupled to a multi-wire proportional counter (MWPC) via a calcium fluoride window. THe MWPC, filled with a mixture of argon, methane, and tetrakis (dimethylamino) ethylene, detects the UV photons emitted by the xenon gas in the GSPC. The detector has a measured energy resolution of 8.0 percent (FWHM) and 4.3 percent (FWHM) at 5.9 keV and 22.1 keV, respectively. The predicted spatial resolution of the detector is less than 1 mm (FWHM) between 3-22 keV and 37-60 keV. A method to determine the three-dimensional location of detected X-rays is described. In addition, a combination of discrimination schemes designed to reduce the non-X-ray background in the IGSPC by more than two orders of magnitude is discussed.

Ku, W. H.-M.↗

NASA NTRS1993

Loading, electromyograph, and motion during exercise

A system is being developed to gather kineto-dynamic data for a study to determine the load vectors applied to bone during exercise on equipment similar to that used in space. This information will quantify bone loading for exercise countermeasures development. Decreased muscle loading and external loading of bone during weightlessness results in cancellous bone loss of 1 percent per month in the lower extremities and 2 percent per month in the calcaneous. It is hypothesized that loading bone appropriately during exercise may prevent the bone loss. The system consists of an ergometer instrumented to provide position of the pedal (foot), pedaling forces on the foot (on the sagittal plane), and force on the seat. Accelerometers attached to the limbs will provide acceleration. These data will be used as input to an analytical model of the limb to determine forces on the bones and on groups of muscles. EMG signals from activity in the muscles will also be used in conjunction with the equations of mechanics of motion to be able to discern forces exerted by specific muscles. The tasks to be carried out include: design of various mechanical components to mount transducers, specification of mechanical components, specification of position transducers, development of a scheme to control the data acquisition instruments (TEAC recorder and optical encoder board), development of a dynamic model of the limbs in motion, and development of an overall scheme for data collection analysis and presentation. At the present time, all the hardware components of the system are operational, except for a computer board to gather position data from the pedals and crank. This board, however, may be put to use by anyone with background in computer based instrumentation. The software components are not all done. Software to transfer data recorded from the EMG measurements is operational, software to drive the optical encoder card is mostly done. The equations to model the kinematics and dynamics of motion of the limbs have been developed, but they have not yet been implemented in software. Aside from the development of the hardware and software components of the system, the methodology to use accelerometers and encoders and the formulation of the appropriate equations are an important contribution to the area of biomechanics, particularly in space applications.

Figueroa, Fernando↗

DOE OSTI2024

Interpretable, extensible linear and symbolic regression models for charge density prediction using a hierarchy of many-body correlation descriptors

Here, density functional theory (DFT) is routinely used to make electronic structure predictions for high-throughput screening of materials and molecules for technologically relevant areas, like the identification of better catalysts, electronic materials, and drug discovery. However, the DFT formalism is limited by (a) its poor (quadratic-to-quartic) scaling, and (b) the need to perform repeated eigenvalue computations of the electronic Hamiltonian as part of its self-consistent field (SCF) iteration procedure to obtain the converged ground state electron density, ρ (r). Approaches that directly predict ρ (r) of a structure with high accuracy can accelerate conventional SCF calculations and can also be used in linearly scaling methods such as orbital-free DFT. To this end, we present a procedure to predict the ground state electron density of molecular and periodic three-dimensional systems directly from the atomic structure with a particular emphasis on physical interpretability. In our framework, ρ (r) is modeled using many-body correlation descriptors that accurately capture the effects of local atomic arrangements in the neighborhood of a grid point. Our use of a linear regression scheme to fit to charge density data enables transparent analysis of the relative contributions of various types of local atomic correlations. By systematically including increasingly complex correlations, our model is shown to accurately predict ρ (r) for a variety of chemically and electronically diverse systems — amorphous Ge, Al(001) slab, crystalline Ga 2 O 3 , molecular benzene, and polyethylene. We then demonstrate a symbolic regression-based protocol to construct easily computable, interpretable features from lower-order correlations that significantly improves our electron density predictions with effectively no increase in the computational cost.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗