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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

Correlated brightness variations in solar radiative output from the photosphere to the corona

Correlated brightness variations are shown to occur in time series of coronal soft X-rays exclusive of prominent active regions, chromospheric ultraviolet radiation, and the photospheric total solar irradiance corrected for sunspot effects. These temporal correlations suggest that upwardly extending magnetic fields may have a large scale impact on the solar atmosphere in addition to their demonstrable role of generating localized active regions. The correlations have implications for improving and extending solar spectrum variability models.

Lean, J. L.↗
DOE OSTI2021

Noise and error analysis and optimization in particle-based kinetic plasma simulations

In this paper we analyze the noise in macro-particle methods used in plasma physics and fluid dynamics, leading to approaches for minimizing the total error, focusing on electrostatic models in one dimension. We begin by describing kernel density estimation for continuous values of the spatial variable x, expressing the kernel in a form in which its shape and width are represented separately. The covariance matrix of the noise in the density is computed, first for uniform true density. The bandwidth of the covariance matrix C(x,y) is related to the width of the kernel. A feature that stands out is the presence of constant negative terms in the elements of the covariance matrix both on and off-diagonal. These negative correlations are related to the fact that the total number of particles is fixed at each time step; they also lead to the property ∫C(x,y)dy = 0. We investigate the effect of these negative correlations on the electric field computed by Gauss's law, finding that the noise in the electric field is related to a process called the Ornstein-Uhlenbeck bridge, leading to a covariance matrix of the electric field with variance significantly reduced relative to that of a Brownian process. For non-constant density, p(x), still with continuous x, we analyze the total error in the density estimation and discuss it in terms of bias-variance optimization (BVO). For some characteristic length l, determined by the density and its second derivative, and kernel width h, having too few particles within h leads to too much variance; for h that is large relative to l, there is too much smoothing of the density. The optimum between these two limits is found by BVO. For kernels of the same width, it is shown that this optimum (minimum) is weakly sensitive to the kernel shape. Next, we repeat the analysis for x discretized on a grid. In this case the charge deposition rule is determined by a particle shape. An important property to be respected in the discrete system is the exact preservation of total charge on the grid; this property is necessary to ensure that the electric field is equal at both ends, consistent with periodic boundary conditions. We find that if the particle shapes satisfy a partition of unity property, the particle charge deposited on the grid is conserved exactly. Further, if the particle shape is expressed as the convolution of a kernel with another kernel that satisfies the partition of unity, then the particle shape obeys the partition of unity. This property holds for kernels of arbitrary width, including widths that are not integer multiples of the grid spacing. Furthermore, we show results relaxing the approximations used to do BVO optimization analytically, by doing numerical computations of the total error as a function of the kernel width, on a grid in x. The comparison between numerical and analytical results shows good agreement over a range of particle shapes. We discuss the practical implications of our results, including the criteria for design and implementation of computationally efficient particle shapes that take advantage of the developed theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Correlation between Angular Widths of CMEs and Characteristics of Their Source Regions

The angular width of a coronal mass ejection (CME) is an important factor in determining whether the corresponding interplanetary CME (ICME) and its preceding shock will reach Earth. However, there have been very few studies of the decisive factors of the CME’s angular width. In this study, we use the three-dimensional (3D) angular width of CMEs obtained from the Graduated Cylindrical Shell model based on observations of Solar Terrestrial Relations Observatory ( STEREO ) to study the relations between the CME’s 3D width and characteristics of the CME’s source region. We find that for the CMEs produced by active regions (ARs), the CME width has some correlations with the AR’s area and flux, but these correlations are not strong. The magnetic flux contained in the CME seems to come from only part of the AR’s total flux. For the CMEs produced by flare regions, the correlations between the CME angular width and the flare region’s area and flux are strong. The magnetic flux within those CMEs seems to come from the whole flare region or even from a larger region than the flare. Our findings show that the CME’s 3D angular width can be generally estimated based on observations of Solar Dynamics Observatory for the CME’s source region instead of the observations from coronagraphs on board the Solar and Heliospheric Observatory and STEREO if the two foot points of the CME stay in the same places with no expansion of the CME in the transverse direction until reaching Earth.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1984

Modifications to population rate equations resulting from correlations between collisional and radiative processes

There are many systems of physical interest for which a set of rate equations for level populations can provide insight. If the system has two (or more) different mechanisms for effecting transition between levels, total rates of transfer are usually taken as the sum of rates that the individual mechanisms would cause acting alone. Using the example of a hydrogen atom subjected to (ionic and electronic) collisions and external radiation, it is shown that when these individual mechanisms overlap, the total transfer rates must be modified to account for correlations between collisional and radiative processes. For a broad-band radiation field the modified rates have a simple physical interpretation. In the case of a narrow-band field the overlapping events may cause new coherences to appear and interpretation of the modified 'rates' is more complicated.

Ballagh, R. J.↗
DOE OSTI2017

Sum-rule corrections: A route to error cancellations in correlation matrix renormalisation theory

Here, we recently proposed the correlation matrix renormalisation (CMR) theory to efficiently and accurately calculate ground state total energy of molecular systems, based on the Gutzwiller variational wavefunction (GWF) to treat the electronic correlation effects. To help reduce numerical complications and better adapt the CMR to infinite lattice systems, we need to further refine the way to minimise the error originated from the approximations in the theory. This conference proceeding reports our recent progress on this key issue, namely, we obtained a simple analytical functional form for the one-electron renormalisation factors, and introduced a novel sum-rule correction for a more accurate description of the intersite electron correlations. Benchmark calculations are performed on a set of molecules to show the reasonable accuracy of the method.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1980

Correlated observations of a spatially resolved type III solar radio burst group and the associated hard X-ray emission

The first measurements of the spatial structure of a group of type III solar radio bursts associated with an impulsive hard X-ray burst are presented. At 169 MHz the radio source has been found to consist of two principal regions separated by about 300,000 km. The two regions together produced a total of four component bursts in good time correlation with spikes in the hard X-ray emission. The observations indicate that electron acceleration/injection occurs over a region which covers a wide range of magnetic field lines.

Kane, S. R.↗
NASA NTRS1994

Ultraviolet observations of galaxies with the FAUST experiment

We have used the set of point sources detected by the Far Ultraviolet Space Telescope (FAUST) instrument to identify galaxies and study the total galaxy flux in a 250 A wide band peaking at 1650 A. A sample of 144 galaxies has been obtained after cross-reference with the RC3 catalog, elimination of objects confused with stars and various corrections for the photometry. The UV-B color dispersion is found to increase while the galaxies get redder from late to early types. The irregular galaxies appear on average redder and the Sbc galaxies bluer than indicated by the spectral energy distributions currently used for the calculations of K-corrections. Various arguments lead us to make the assumption of a constant dust extinction within each galaxy. The UV flux per unit area decreases on average from late to early type spirals. We find a weak correlation between the UV and far infra-red emission while the infra-red to UV flux ratio gets lower when galaxies get bluer (as measured by the UV to B flux ratio). The UV flux per unit area correlates with the HI gas surface density and the total gas surface density when this quantity is available. The correlation with the molecular gas alone is weak. In the Virgo cluster, the UV flux per unit area does not decrease in direct proportion to the HI deficiency. Galaxy counts per square degree and per magnitude interval have been obtained at high-galactic latitudes. Combined with data at fainter magnitudes, they show a variation as a function of magnitude with a near-euclidean slope over a range of 8 magnitudes.

Deharveng, J.-M.↗
DOE OSTI2023

Reactive iron, not fungal community, drives organic carbon oxidation potential in floodplain soils

Wetlands host ∼20% of terrestrial organic carbon and serve as a major sink for atmospheric carbon. Anoxic soils and sediments accrue soil organic carbon (SOC) partly by hampering the activity of extracellular oxidative enzymes that break down phenolic polymers. Upon aeration, fungal-driven oxidative enzymatic depolymerization and microbial respiration of released monomers ensue. Redox-active metals can simultaneously catalyze abiotic nonspecific oxidation of SOC, notable examples including Mn(III) or Fe(II) through Fenton-like, hydrogen peroxide-catalyzed oxidative radical production. However, the extent of reactive metal contributions to biotic and abiotic SOC degradation is not understood in the context of natural environments with diverse redox chemistry. We tested the relative contributions of fungi, Mn(III) and Fe(II) to phenolic substrate (L-DOPA) oxidation in floodplain soils representing a range of transient redox conditions driven by permanent vs. periodic flooding. Phenol oxidative potential was highest in permanently flooded soils with fewer fungal taxa known for observed (per)oxidase activity and instead correlated with HCl-extractable Fe(II), Fe(total) and Fe(II)/Fe(total), suggesting a specific role of Fe(II). Fe(II) additions enhanced phenol oxidative potential in sterilized and non-sterilized soils in the presence of hydrogen peroxide, indicating abiotic Fe-mediated radical chemistry could significantly enhance wetland SOC oxidative depolymerization throughout redox-active floodplain soils. Fungal community composition did not correlate to phenol oxidative potential overall and only more oxic soils adjacent to the river with diverse fungal communities showed declining oxidative potential after sterilization. Mn(III) addition did not significantly enhance phenol oxidative potential across all soils, although it appeared to drive fungal-mediated oxidative potential in the most aerated floodplain soils. Understanding how metals mediate SOC depolymerization as abiotic oxidants or microbially-harnessed enzyme cofactors and substrates in soils under variable hydrologic controls will improve our ability to represent depolymerization in terrestrial carbon models in wetland and other frequently saturated soils.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1981

Correlations between solar wind parameters and auroral kilometric radiation intensity

The relationship between solar wind properties and the influx of energy into the nightside auroral region as indicated by the intensity of auroral kilometric radiation is investigated. Smoothed Hawkeye satellite observations of auroral radiation at 178, 100 and 56.2 kHz for days 160 through 365 of 1974 are compared with solar wind data from the composite Solar Wind Plasma Data Set, most of which was supplied by the IMP-8 spacecraft. Correlations are made between smoothed daily averages of solar wind ion density, bulk flow speed, total IMF strength, electric field, solar wind speed in the southward direction, solar wind speed multiplied by total IMF strength, the substorm parameter epsilon and the Kp index. The greatest correlation is found between solar wind bulk flow speed and auroral radiation intensity, with a linear correlation coefficient of 0.78 for the 203 daily averages examined. A possible mechanism for the relationship may be related to the propagation into the nightside magnetosphere of low-frequency long-wavelength electrostatic waves produced in the magnetosheath by the solar wind.

Gallagher, D. L.↗
DOE OSTI2021

Increasing temperature and flow management alter mercury dynamics in East Fork Poplar Creek

East Fork Poplar Creek (EFPC) is a mercury (Hg) contaminated creek in east Tennessee, USA. Stream restoration activities included the initiation of a flow management programme in 1996 in which water from a nearby lake was pumped to the head of the creek. We conducted regular water sampling for 2 years along the length of EFPC during active flow management and for 5 years after flow management stopped. Total Hg and total monomethylmercury (MMHg) concentration and flux decreased in the uppermost reaches of EFPC that were closest to the point of water addition. Most water quality parameters, including DOC concentration, remained unchanged after flow management termination. Nevertheless, SUVA 254 , a measure of dissolved organic matter (DOM) composition, increased and coincided with increased dissolved Hg (Hg D ) concentration and flux and decreased Hg solid-water partitioning coefficients throughout EFPC. Higher SUVA 254 and Hg D concentration have potential implications for bioavailability and MMHg production. Total and dissolved MMHg concentrations increased in lower reaches of EFPC after the end of flow management and these increases were most pronounced during spring and early summer when biota are more susceptible to exposure and uptake. A general warming trend in the creek after active flow management ended likely acted in concert with higher Hg D concentration to promote higher MMHg concentration. Total and dissolved MMHg concentrations were positively correlated with water temperature above a threshold value of 10°C. Concentration changes for Hg and MMHg could not be accounted for by changes in creek discharge that accompanied the cessation of flow management. In addition to the changing DOM composition in-stream, other watershed-scale factors likely contributed to the observed patterns, as these changes occurred over months rather than instantaneously after flow management stopped. Nevertheless, similar changes in MMHg have not been observed in a tributary to EFPC.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Using mid-infrared spectroscopy to estimate soil microbial properties at the continental scale

Understanding microbial community properties is critical to improving the predictions of biogeochemical processes for enhancing soil carbon sequestration. Here, in this observational study, mid-infrared (MIR) spectroscopy and partial least squares regression was used to predict soil microbial and chemical properties from diverse ecosystems across the continental USA. Random calibration and validation demonstrated the prediction potential for soil properties using MIR spectra, with the strongest predictions for microbial respiration, followed by microbial biomass carbon and nitrogen, ß-glucosidase activity, as well as soil chemical properties including organic carbon and total nitrogen. Microbial properties were mainly positively correlated to spectral regions associated with aliphatic C-H groups and C=O stretches of polysaccharides and negatively correlated to quartz and silicate-associated regions. We conclude that MIR spectroscopy can characterize soil microbial functions and be useful for the improvement of continental-scale soil carbon modeling and prediction programs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Organochlorine pesticides and polychlorinated biphenyls in human adipose tissue from northern Tunisia: Current extent of contamination and contributions of socio-demographic characteristics and dietary habits

The aims of the present study were to investigate the current exposure levels of persistent organochlorine compounds (OCs) in adipose tissues intraoperatively collected from 40 patients over 20 years undergoing non-cancer-related surgery residing in Northern region of Tunisia (Bizerte), which constitutes an exemplary case, and examined association between levels of contamination and both socio-demographic characteristics and dietary habits. Concentration of hexachlorobenzene (HCB), hexachlorocyclohexane isomers (α-HCH, β-HCH, γ-HCH and δ-HCH), dichlorodiphenyltrichloroethane isomers (p,p′-DDT and o,p′-DDT) and metabolites (p,p′-DDE, o,p′-DDE, p,p′-DDD and o,p′-DDD) and 12 polychlorinated biphenyls (PCBs) congeners were measured using capillary gas chromatography with electron capture detector. Overall, residue levels of OCs followed the decreasing order of DDTs > PCBs > HCB > HCHs. DDTs levels ranged from 74.49 to 1834.76 ng g{sup −1} lipid and contributing to more than 90% to the sum of organochlorine pesticides (OCPs). p,p′-DDE was the most abundant in all samples and the p,p′-DDT/p,p′-DDE ratio (range between 1.85% and 58.45%) suggesting recent and ongoing exposure to banned commercial DDT products. PCB concentrations varied from 29.27 to 322.58 ng g{sup −1} lipid and PCB-180, PCB-153 and PCB-138 were the dominant congeners accounting for 70% of total PCBs. We did not find significant correlations between OC exposure levels and sex, parity, habitat areas and smoking habits. In females, the adipose tissue concentrations of DDTs, HCB and PCB-118 were positively correlated with age. There was statistically significant relationship between body mass index (BMI) changes and the adipose tissue levels of HCB and HCHs. No association was found between OCPs levels and dietary factors. However, our study suggests that fish consumption may be an important contributor of PCBs adipose tissue content of PCBs in Tunisian people. The presented work is highly significant, being the first study pointing out the chronic exposure to OCs in Bizerte. - Highlights: • First study to report HCB, HCHs, DDTs and PCBs in adipose tissues from Tunisia. • The measurement levels showed a general pattern as DDTs>PCBs> HCB>HCHs. • p,p′-DDE and PCB-180, PCB-153 and PCB-138 were the marker substances of OCPs and PCBs, respectively. • Strong associations between concentrations of OCPs and PCBs suggest Tunisian are exposed via similar routes. • Fish consumption is a major source of dietary exposure to PCBs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Persistent organic pollutants and organophosphate esters in feathers and blood plasma of adult kittiwakes (Rissa tridactyla) from Svalbard – associations with body condition and thyroid hormones

Highlights: • PCBs, OCPs, PBDEs, and OPEs were detected and quantified in kittiwake feathers. • Pollutant levels in feathers and blood plasma did not correlate in adult kittiwakes. • Adult kittiwake feathers are not useful to monitor local contamination at Svalbard. • Pollutant levels differed between kittiwake colonies according to breeding stage. • Significant negative correlations were found for PCBs and ΣPBDEs with TT{sub 3}:fT{sub 3}. Polychlorinated biphenyls (PCBs), polybrominated diphenyl ethers (PBDEs), organochlorine pesticides (OCPs) and organophosphate esters (OPEs) were assessed in blood plasma and feathers of 19 adult black-legged kittiwakes (Rissa tridactyla) breeding in two colonies (Blomstrandhalvøya and Krykkjefjellet) at the Arctic archipelago, Svalbard. Potential associations with body condition index (BCI) and thyroid hormones were investigated. All compound classes were detected in both blood plasma and feathers, but due to low sample size and volumes, OPEs could only be quantified in four individuals, warranting larger follow-up studies. Kittiwakes breeding at Blomstrandhalvøya had significantly higher concentrations of organic pollutants in blood plasma than kittiwakes breeding at Krykkjefjellet (p < 0.001). Concentrations in blood plasma and feathers did not significantly correlate for any of the investigated compounds, and feather concentrations did not differ significantly between the colonies. This suggests that pollutant levels in adult kittiwake feathers do not reflect local contamination at breeding sites and are as such not useful to monitor local contamination at Svalbard. Significant negative associations between BCI and most pollutants were found in both populations, whereas significant correlations between the BCI, the ratio of total triiodothyronine to free triiodothyronine (TT3:fT3), and several pollutants were only found for kittiwakes from Blomstrandhalvøya (all r ≥ −0.60 and p ≤ 0.05). This indicates that higher levels of circulating pollutants during the breeding period covary with the TT3: fT3 ratio, and may act as an additional stressor during this period.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Revealing the causes and temporal distribution of tree mortality in Central Amazonia

Tree mortality is a critical process in forest ecosystems, as it influences floristic composition, structure, dynamics, carbon storage, and forest nutrient cycling. However, the mechanisms behind tree death in tropical regions are still poorly characterized. This lack of information is mainly because tree mortality data come from long-interval inventories and studies that measured tree death seasonally are scarce. Here in this study, we offer novel insights into the power of fine temporal scale observations and we use a natural history approach to understand the processes and mechanism of tree mortality. We monitored tree mortality every month during one year, in 10 ha of terra-firme forest. To determine the pathways of mortality, we considered the state of the tree at the start of the investigation and the pre and post-mortem characteristics. From November 2010 to October 2011, 67 out of 5808 trees died. Despite the 2010 drought, mortality was highly correlated with monthly rainfall (r = 0.85). In total, six pathways of mortality were assessed. Storms were the main cause of mortality, killing 45% of all dead trees, followed by Biotic/abiotic factors accounting for 30% of tree mortality. The high mortality registered in the rainy season was mostly (78%) due to healthy trees dying uprooted or snapped. Lastly, we would benefit from studies that assess mortality on a monthly basis and in combination with quantitative long-term data, we can substantially improve our understanding of the mechanisms behind tree death in the tropics.

2010 drought↗
DOE OSTI2019

Temporal multispectral and 3D analysis of Cerro de Pasco, Peru

Mining operations across the world often lead to contamination of land, water resources, ecosystems and in some cases, entire communities.Results of recent health and ground sampling studies revealed extensive lead contamination within the populace and around the City of Cerro de Pasco, Peru. Tailings excavated from a large open pit zinc mine in the center of the city have been aggregated in four large stockpiles within close proximity to neighborhoods, schools, and hospitals. Visual comparison of ASTER (Advanced Spaceborne Thermal Emission and Reflection Radiometer) imagery from 2001 and Sentinel-2 imagery from 2018 suggests a size increase in one tailing stockpile in particular near the neighborhood of Paragsha. Due to ongoing mining efforts, the hypothesis motivating the work presented here is that Pb-bearing minerals would be detectable through multispectral analysis, an increase in Pb mineral percent abundance would be observed and tailing stockpile volume would be detectable between 2001 and 2016. This hypothesis is tested using Spectral Angle Mapper (SAM), Adaptive Coherence Estimator (ACE), and Jeffries-Matusita distance calculation on ASTER (2001) and Sentinel-2 (2018) VNIR and SWIR bands. Volume and area estimate of tailing stockpiles were calculated using a photogrammetrically derived point cloud. SAM detected the presence of five Pb-bearing minerals around Cerro de Pasco and Paragsha. The results of the temporal SAM analysis displayed an increase of approximately 17% of Pb-bearing minerals around the greater Cerro de Pasco city area and approximately 11% for the neighborhood of Paragsha. Jeffries-Matusita distance results suggest clear correlation between contamination sources and affected locations. Total tailing stockpile volume was measured to be approximately 200,300,000 m 3 . Volume for Pile 4 was estimated to have increased by approximately 46,000,000 m 3 between 2001 and 2018. Lastly, these presented results will hopefully inspire and guide future remote sensing campaigns, perhaps involving a UAV or aircraft-based hyperspectral instrument.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Quantification of Mercury Bioavailability for Methylation Using Diffusive Gradient in Thin-Film Samplers

Here, mercury-contaminated sediment and water contain various Hg species, with a small fraction available for microbial conversion to the bioaccumulative neurotoxin monomethylmercury (MeHg). Quantification of this available Hg pool is needed to prioritize sites for risk management. This study compared the efficacy of diffusive gradient in thin-film (DGT) passive samplers to a thiol-based selective extraction method with glutathione (GSH) and conventional filtration (<0.2 μm) as indicators of Hg bioavailability. Anaerobic sediment slurry microcosms were amended with isotopically labeled inorganic Hg “endmembers” (dissolved Hg 2+ , Hg-humic acid, Hg-sorbed to FeS, HgS nanoparticles) with a known range of bioavailability and methylation potentials. Net MeHg production (expressed as percent of total Hg as MeHg) over 1 week correlated with mass accumulation of Hg endmembers on the DGTs and only sometimes correlated with the 0.2 μm filter passing Hg fraction and the GSH-extractable Hg fraction. These results suggest for the first time that inorganic Hg uptake in DGTs may indicate bioavailability for methylating microbes. Moreover, the methylating microbial community assessed by hgcA gene abundance was not always consistent with methylation rates between the experiments, indicating that knowledge of the methylating community should target the transcript or protein level. Altogether, these results suggest that DGTs could be used to quantify the bioavailable Hg fraction as part of a method to assess net MeHg production potential in the environment.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Explosive nucleation and growth of Pb islands on Ge(111) below room temperature via collective diffusion

Nucleation is a fundamental process in nature controlling phase transitions and pattern formation. Classical nucleation is based on the gradual aggregation of diffusing atoms after a critical cluster size is reached. Contrary to these expectations, we have observed in real time the formation of perfect Pb(111) islands with more than 10 5 atoms emerging out of the compressed wetting layer within a few seconds during growth of Pb on Ge(111) below room temperature. Pb deposited on Ge(111) in a temperature range between −30 °C and 10 °C exhibited explosive nucleation of height-selected islands upon reaching a critical coverage of 1.33 ± 0.07 ML with respect to Ge(111). Island nucleation was fueled by the 2% compression of the Pb wetting layer at the critical coverage. The island areas grew linearly with time, exhibiting collective diffusion, where thousands of atoms follow correlated, non-random walk diffusion. The total growth rate was higher with increasing temperature. Density functional theory simulations of the chemical potential and binding sites of the Pb/Ge(111) system give insight into the role of the compression of the wetting layer and the strain within the growing Pb layers, which explain this nonclassical behavior of the system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Ab initio electronic density in solids by many-body plane-wave auxiliary-field quantum Monte Carlo calculations

We present accurate many-body results of the electronic densities in several solid materials, including Si, NaCl, and Cu. These results are obtained using the ab initio auxiliary-field quantum Monte Carlo (AFQMC) method working in a plane-wave basis with norm-conserving, multiple-projector pseudopotentials. AFQMC has been shown to be an excellent many-body total energy method. Computation of observables and correlation functions other than the ground-state energy requires back-propagation, whose adaption and implementation in the plane-wave basis AFQMC framework are discussed in the present paper. This development allows us to compute correlation functions, electronic densities, and interatomic forces, paving the way for geometry optimizations and calculations of thermodynamic properties in solids. Finite supercell size effects are considerably more subtle in the many-body framework than in independent-electron calculations. We analyze the convergence of the electronic density, and obtain best estimates for the thermodynamic limit. The densities from several typical density functionals are benchmarked against our near-exact results. The electronic densities we obtained can also be used to help construct improved density functionals.

36 MATERIALS SCIENCE↗