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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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NASA NTRS2000

Prolonged fasting increases the response of the renin-angiotensin-aldosterone system, but not vasopressin levels, in postweaned northern elephant seal pups

The 8- to 12-week postweaning fast exhibited by northern elephant seal pups (Mirounga angustirostris) occurs without any apparent deleterious effects on fluid and electrolyte homeostasis. However, during the fast the role of vasopressin (AVP) has been shown to be inconclusive and the involvement of the renin-angiotensin-aldosterone system (RAAS) has yet to be examined. To examine the effects of prolonged fasting on these osmoregulatory hormones, 15 postweaned pups were serially blood-sampled during the first 49 days of their fast. Fasting did not induce significant changes in ionic or osmotic concentrations, suggesting electrolyte homeostasis. Total proteins were reduced by day 21 of fasting and remained depressed, suggesting a lack of dehydration. Aldosterone and plasma renin activity exhibited a correlated, linear increase over the first 49 days of the fast, suggesting an active RAAS. Aldosterone exhibited a parabolic trend over the fast with a peak at day 35, suggesting a shift in the sensitivity of the kidney to aldosterone later in the fast. AVP was elevated at day 49 only, but concentrations were relatively low. RAAS was modified during the postweaning fast in pups and appears to play a significant role in the regulation of electrolyte and, most likely, water homeostasis during this period. Copyright 2000 Academic Press.

NASA Discipline Regulatory Physiology↗
NASA NTRS2004

Long-Lag, Wide-pulse Gamma-Ray Bursts

Currently, the best available probe of the early phase of gamma-ray burst (GRB) jet attributes is the prompt gamma-ray emission, in which several intrinsic and extrinsic variables determine GRB pulse evolution. Bright, usually complex bursts have many narrow pulses that are difficult to model due to overlap. However, the relatively simple, long spectral lag, wide-pulse bursts may have simpler physics and are easier to model. In this work we analyze the temporal and spectral behavior of wide pulses in 24 long-lag bursts, using a pulse model with two shape parameters - width and asymmetry - and the Band spectral model with three shape parameters. We find that pulses in long-lag bursts are distinguished both temporally and spectrally from those in bright bursts: the pulses in long spectral lag bursts are few in number, and approximately 100 times wider (10s of seconds), have systematically lower peaks in vF(v), harder low-energy spectra and softer high-energy spectra. We find that these five pulse descriptors are essentially uncorrelated for our long-lag sample, suggesting that at least approximately 5 parameters are needed to model burst temporal and spectral behavior. However, pulse width is strongly correlated with spectral lag; hence these two parameters may be viewed as mutual surrogates. We infer that accurate formulations for estimating GRB luminosity and total energy will depend on several gamma-ray attributes, at least for long-lag bursts. The prevalence of long-lag bursts near the BATSE trigger threshold, their predominantly low vF(v) spectral peaks, and relatively steep upper power-law spectral indices indicate that Swift will detect many such bursts.

Norris, J. P.↗
NASA NTRS1999

Cone-Probe Rake Design and Calibration for Supersonic Wind Tunnel Models

A series of experimental investigations were conducted at the NASA Langley Unitary Plan Wind Tunnel (UPWT) to calibrate cone-probe rakes designed to measure the flow field on 1-2% scale, high-speed wind tunnel models from Mach 2.15 to 2.4. The rakes were developed from a previous design that exhibited unfavorable measurement characteristics caused by a high probe spatial density and flow blockage from the rake body. Calibration parameters included Mach number, total pressure recovery, and flow angularity. Reference conditions were determined from a localized UPWT test section flow survey using a 10deg supersonic wedge probe. Test section Mach number and total pressure were determined using a novel iterative technique that accounted for boundary layer effects on the wedge surface. Cone-probe measurements were correlated to the surveyed flow conditions using analytical functions and recursive algorithms that resolved Mach number, pressure recovery, and flow angle to within +/-0.01, +/-1% and +/-0.1deg , respectively, for angles of attack and sideslip between +/-8deg. Uncertainty estimates indicated the overall cone-probe calibration accuracy was strongly influenced by the propagation of measurement error into the calculated results.

Won, Mark J.↗
NASA NTRS2005

Mechanisms of O2 Sputtering from Water Ice by keV Ions

We have conducted experiments on the sputtering of water ice by 100 keV Ar(+) between 20 and 150 K. Our findings indicate that the temperature dependence of the total sputtering yield is heavily influenced by the thermal and irradiation history of the ice, showing a complex dependence on irradiation fluence that is correlated to the ejection of O2 molecules. The results suggest that O2 produced by the ions inside the ice diffuses to the surface where it is trapped and then ejected via sputtering or thermal desorption. A high concentration of O2 can trap in a subsurface layer during bombardment at 130 K, which we relate to the formation of hydrogen and its escape from that region. A simple model allows us to determine the depth profile of the absolute concentration of O2 trapped in the ice.

Teolis, B. D.↗
NASA NTRS2010

Shallow and Deep Latent Heating Modes Over Tropical Oceans Observed with TRMM PR Spectral Latent Heating Data

The global hydrological cycle is central to the Earth's climate system, with rainfall and the physics of its formation acting as the key links in the cycle. Two-thirds of global rainfall occurs in the Tropics. Associated with this rainfall is a vast amount of heat, which is known as latent heat. It arises mainly due to the phase change of water vapor condensing into liquid droplets; three-fourths of the total heat energy available to the Earth's atmosphere comes from tropical rainfall. In addition, fresh water provided by tropical rainfall and its variability exerts a large impact upon the structure and motions of the upper ocean layer. Three-dimensional distributions of latent heating estimated from Tropical Rainfall Measuring Mission Precipitation Radar (TRMM PR)utilizing the Spectral Latent Heating (SLH) algorithm are analyzed. Mass-weighted and vertically integrated latent heating averaged over the tropical oceans is estimated as approx.72.6 J/s (approx.2.51 mm/day), and that over tropical land is approx.73.7 J/s (approx.2.55 mm/day), for 30degN-30degS. It is shown that non-drizzle precipitation over tropical and subtropical oceans consists of two dominant modes of rainfall systems, deep systems and congestus. A rough estimate of shallow mode contribution against the total heating is about 46.7 % for the average tropical oceans, which is substantially larger than 23.7 % over tropical land. While cumulus congestus heating linearly correlates with the SST, deep mode is dynamically bounded by large-scale subsidence. It is notable that substantial amount of rain, as large as 2.38 mm day-1 in average, is brought from congestus clouds under the large-scale subsiding circulation. It is also notable that even in the region with SST warmer than 28 oC, large-scale subsidence effectively suppresses the deep convection, remaining the heating by congestus clouds. Our results support that the entrainment of mid-to-lower-tropospheric dry air, which accompanies the large-scale subsidence is the major factor suppressing the deep convection. Therefore, representation of the realistic entrainment is very important for proper reproduction of precipitation distribution and resultant large-scale circulation.

Takayabu, Yukari N.↗
NASA NTRS2015

The Rapid Response Radiation Survey (R3S) Mission Using the HiSat Conformal Satellite Architecture

The Rapid Response Radiation Survey (R3S) experiment, designed as a quick turnaround mission to make radiation measurements in Low Earth Orbit (LEO), will fly as a hosted payload in partnership with NovaWurks using their Hyper-integrated Satlet (HISat) architecture. The need for the mission arises as the Nowcast of Atmospheric Ionization Radiation for Aviation Safety (NAIRAS) model moves from a research effort into an operational radiation assessment tool. Currently, airline professionals are the second largest demographic of radiation workers and to date their radiation exposure is undocumented in the USA. The NAIRAS model seeks to fill this information gap. The data collected by R3S, in addition to the complementary data from a NASA Langley Research Center (LaRC) atmospheric balloon mission entitled Radiation Dosimetry Experiment (RaD-X), will validate exposure prediction capabilities of NAIRAS. The R3S mission collects total dose and radiation spectrum measurements using a Teledyne μDosimeter and a Liulin-6SA2 LED spectrometer. These two radiation sensors provide a cross correlated radiometric measurement in combination with the Honeywell HMR2300 Smart Digital Magnetometer. The magnetometer assesses the Earth's magnetic field in the LEO environment and allows radiation dose to be mapped as a function of the Earth's magnetic shielding. R3S is also unique in that the radiation sensors will be exposed on the outer surface of the spacecraft, possibly making this the first measurements of the LEO radiation environment with bare sensors. Viability of R3S as an extremely fast turnaround mission is due, in part, to the nature of the robust, well-defined interfaces of the conformal satellite HiSat Architecture. The HiSat architecture, which was developed with the support of the Defense Advanced Research Projects Agency's (DARPA's) Phoenix Program, enabled the R3S system to advance from the first concept to delivery of preliminary design review (PDR) level documents in 29 calendar days. The architecture allows for interface complexities between the specific devices and the satellite bus to be resolved in a standardized interface control document (ICD). The ICD provided a readymade framework to interface to the modular satellite bus. This modularity allowed for approximately 90% of the R3S system to be designed and fabricated in two months without constraint of the hosting satellite's development cycle. This paper discusses the development of the R3S experiment as made possible by use of the HiSat architecture. The system design and operational modes of the experiment are described, as well as the experiment interfaces to the HiSat satellite via the user defined adapter (UDA) provided by NovaWurks. This paper outlines the steps taken by the project to execute the R3S mission in the 4 months of design, build, and test. Additionally portrayed is the ground work done at LaRC to posture the organization for a fast response and the process by which the opportunity was identified as aligning with key strategic goals. Finally, a description of the engineering process is provided, including the use of facilitated rapid/concurrent engineering sessions, the associated documentation, and the review process employed.

Miller, Nathanael A.↗
NASA NTRS2016

Neural Network (NN) Retrievals of Stratocumulus Cloud Properties Using Multiangle Polarimetric Observations During ORACLES

The ORACLES (ObseRvations of Aerosols above CLouds and their intEractionS) campaign is taking place in the SouthEast Atlantic during the Austral Spring for three consecutive years from 20162018. The study area encompasses one of the Earths three semipermanent subtropical Stratocumulus (Sc) cloud decks,and experiences very large aerosol optical depths, mainly biomass burning, originating from Africa. Over time, cloud optical depth (COD), lifetime and cloud microphysics (number concentration, effective radii Reff and precipitation) are expected to be influenced by indirect aerosol effects. These changes play a key role in the energetic balance of the region, and are part of the core investigation objectives of the ORACLES campaign, which acquires measurements of clean and polluted scenes of above cloud aerosols (ACA). Simultaneous retrievals of aerosol and cloud optical properties are being developed (e.g. MODIS, OMI), butstill challenging, especially for passive, single viewing angle instruments. By comparison, multiangle polarimetric instruments like RSP (Research Scanning Polarimeter) show promise for detection and quantification of ACA, however, there are no operational retrieval algorithms available yet. Here we describe anew algorithm to retrieve cloud and aerosol optical properties from observations by RSP flown on the ER2and P3 during the 2016 ORACLES campaign. The algorithm is based on training a NN, and is intended to retrieve aerosol and cloud properties simultaneously. However, the first step was to establish the retrievalscheme for low level Sc cloud optical properties. The NN training was based on simulated RSP total and polarized radiances for a range of COD, Reff, and effective variances, spanning 7 wavelength bands and 152 viewing zenith angles. Random and correlated noise were added to the simulations to achieve a morerealistic representation of the signals. Before introducing the input variables to the network, the signals are projected on a principle component plane that retains the maximal signal information but minimizes the noise contribution. We will discuss parameter choices for the network and present preliminary results of cloudretrievals from ORACLES, compared with standard RSP low-levelcloud retrieval method that has been validated against in situ observations.

Cloud-aerosol↗
NASA NTRS2019

Towards a Satellite Formaldehyde – in situ Hybrid Estimate for Organic Aerosol Abundance

Organic aerosol (OA) is one of the main components of the global particulate burden and intimately links natural and anthropogenic emissions with air quality and climate. It is challenging to accurately represent OA in global models. Direct quantification of global OA abundance is not possible with current remote sensing technology; however, it may be possible to exploit correlations of OA with remotely observable quantities to infer OA spatiotemporal distributions. In particular, formaldehyde (HCHO) and OA share common sources via both primary emissions and secondary production from oxidation of volatile organic compounds (VOCs). Here, we examine OA–HCHO correlations using data from summertime airborne campaigns investigating biogenic (NASA SEAC4RS and DC3), biomass burning (NASA SEAC4RS), and anthropogenic conditions (NOAA CalNex and NASA KORUS-AQ). In situ OA correlates well with HCHO (r=0.59–0.97), and the slope and intercept of this relationship depend on the chemical regime. For biogenic and anthropogenic regions, the OA–HCHO slopes are higher in low NOx conditions, because HCHO yields are lower and aerosol yields are likely higher. The OA–HCHO slope of wildfires is over 9 times higher than that for biogenic and anthropogenic sources. The OA–HCHO slope is higher for highly polluted anthropogenic sources (e.g., KORUS-AQ) than less polluted (e.g., CalNex) anthropogenic sources. Near-surface OAs over the continental US are estimated by combining the observed in situ relationships with HCHO column retrievals from NASA's Ozone Monitoring Instrument (OMI). HCHO vertical profiles used in OA estimates are from climatology a priori profiles in the OMI HCHO retrieval or output of specific period from a newer version of GEOS-Chem. Our OA estimates compare well with US EPA IMPROVE data obtained over summer months (e.g., slope =0.60–0.62, r=0.56 for August 2013), with correlation performance comparable to intensively validated GEOS-Chem (e.g., slope =0.57, r=0.56) with IMPROVE OA and superior to the satellite-derived total aerosol extinction (r=0.41) with IMPROVE OA. This indicates that OA estimates are not very sensitive to these HCHO vertical profiles and that a priori profiles from OMI HCHO retrieval have a similar performance to that of the newer model version in estimating OA. Improving the detection limit of satellite HCHO and expanding in situ airborne HCHO and OA coverage in future missions will improve the quality and spatiotemporal coverage of our OA estimates, potentially enabling constraints on global OA distribution.

anthropogenic emissions↗
NASA NTRS2021

Characterizing the Aging of Alphasense NO2 Sensors in Long-term Field Deployments

Low-cost NO2 sensors have been widely deployed for atmospheric sampling. While their initial performance has been characterized, few studies have examined their long-term degradation. This study focused on the performance of Alphasense low-cost NO2 sensors (NO2-B42F and NO2-B43F) over 4 years (2016–2020). A total of 29 NO2 sensors from 10 batches were collocated 78 times at two sites with reference instruments. Raw signals from “functional” NO2 sensors correlated linearly with reference NO2 concentrations. After long-term deployment, sensor raw signals started to deviate from reference NO2 concentrations due to sensor aging, an accumulated effect after sensor unpacking. Several sensors eventually became “non-functional” as sensor raw signals showed no correlation with reference NO2 concentrations. Sensor aging and non-functionality may be primarily caused by expiration of the ozone (O3) scrubber built into these sensors so that sensors responded to both ambient NO2 and O3. The influence of O3 on sensor response is quantified through the permutation importance method. Most of the sensors are non-functional after approximately 200–400 days of deployment, and no sensor was functional after 400 days of deployment. This result agrees well with the estimated lifetime of the built-in ozone scrubbers considering the ambient ozone concentration in the Pittsburgh area where these sensors were deployed. To ensure reliable data quality in long-term field deployments, we recommend collocating NO2 sensors with reference instruments regularly after 200–400 days of deployment to identify and replace non-functional sensors in a timely manner.

NO2sensors↗
DOE OSTI2017

Low temperature spalling of silicon: A crack propagation study

Spalling is a promising kerfless method for cutting thin silicon wafers while doubling the yield of a silicon ingot. The main obstacle in this technology is the high total thickness variation of the spalled wafers, often as high as 100% of the wafer thickness. It has been suggested before that a strong correlation exists between low crack velocities and a smooth surface, but this correlation has never been shown during a spalling process in silicon. The reason lies in the challenge associated to measuring such velocities. In this contribution, we present a new approach to assess, in real time, the crack velocity as it propagates during a low temperature spalling process. Understanding the relationship between crack velocity and surface roughness during spalling can pave the way to attain full control on the surface quality of the spalled wafer.

14 SOLAR ENERGY↗
NASA NTRS1994

Relationship of ozone and carbon monoxide over North America

Observations at sites in eastern North America show a strong correlation between O3 and CO concentrations in summer, with a consistent slope DeltaO3/DeltaCO approximately = 0.3. Observations in the aged Denver plume at Niwot Ridge, Colorado, also show a strong correlation but with DeltaO3/DeltaCO = 0.15. These data offer a sensitive test for evaluating the ability of photochemical models to simulate production of O3 over North America and its export to the global atmosphere. Application to the Harvard/Goddard Institute for Space Studies three-dimensional, continental-scale model shows that the model gives a good simulation of the observed O3-CO correlations and of the associated DeltaO3/DeltaCO. This successful simulation lends support to model estimates of 6 Gmol/d for the net O3 production in the U.S. boundary layer in summer (corresponding to a net O3 production efficiency of 5.5, which is the number of O3 molecules produced per molecule of NOx consumed) and 70% for the fraction of the net production that is exported to the global atmosphere. Export of U.S. pollution appears to make a significant contribution to total tropospheric O3 over the northern hemisphere in summer. Simple interpretation of observed DeltaO3/DeltaCO as an O3/CO anthropogenic enhancement ratio is shown to underestimate substantially anthropogenic O3 production, because O3 and CO concentrations are negatively correlated in the absence of photochemistry. It is also shown that concurrent observations of DeltaO3/DeltaCO and DeltaO3/Delta(NO(y)-NO(x)) ratios can be used to impose lower and upper limits on the net O3 production efficiency.

Chin, Mian↗
NASA NTRS1982

Solar irradiance variations and solar activity

A mean value for the 1 AU total solar irradiance of 1368.2 W/sq m and a downward trend of 0.05% per year were derived from measurements by the Active Cavity Radiometer Irradiance Monitor (ACRIM) experiment on the Solar Maximum Mission during 1980. Distinct temporary solar irradiance decreases associated with solar activity maxima were observed with a series of nine dips from April to October recurring at fairly regular intervals averaging 24 days. The decreases correlate inversely with sunspot area, 2800-MHz flux, and Zurich sunspot number. Dominant periods common to the irradiance and sunspot area power spectra link the irradiance decreases to sunspot flux deficit in solar active regions. Evidence of significant total irradiance modulation by facular flux excess is cited. A persistent radiative cycle of active regions consistent with the ACRIM irradiance results and the morphology of solar active regions was found. The pattern of regularly recurrent active region maxima between April and October suggests an asymmetry in solar activity generation during this period.

Willson, R. C.↗
DOE OSTI2015

Geometric tuning of charge and spin correlations in manganite superlattices

We report a modulation of the in-plane magnetotransport in artificial manganite superlattice [(NdMnO{sub 3}){sub n}/(SrMnO{sub 3}){sub n}/(LaMnO{sub 3}){sub n}]{sub m} by varying the layer thickness n while keeping the total thickness of the structure constant. Charge transport in these heterostructures is confined to the interfaces and occurs via variable range hopping. Upon increasing n, the interfacial separation rises, leading to a suppression of the electrostatic screening between carriers of neighboring interfaces and the opening of a Coulomb gap at the Fermi level (E{sub F}). The high-field magnetoresistance (MR) is universally negative due to progressive spin alignment. However, at a critical thickness of n = 5 unit cells (u.c.), an exchange field coupling between ferromagnetically ordered interfaces results in positive MR at low magnetic field (H). Our results demonstrate the ability to geometrically tune the electrical transport between regimes dominated by either charge or spin correlations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2018

Creating a Voyager Thermal Model 39 Years Into the Flight Mission, Along with Model Correlation and Application

After 39 years of continuous operation in space, the output of the Voyager 1 & 2 spacecraft RTG power systems has decreased to the point where managing the power margin and maintaining thermal control has become increasingly difficult. As the total power dissipation in the bus has decreased, propellant line temperatures and margin above minimum AFTs have decreased, creating risk of the hydrazine freezing (at 1.6°C). This is further complicated by the lack of existing thermal models that can be used to assess propellant tank and line temperatures. In 2014, an effort was begun to create a Voyager spacecraft thermal model for that purpose.A steady-state Thermal Desktop model has been created from scratch over the past two years. The initial thermal model development was started by Applied Sciences Laboratory (ASL) under contract to JPL. The effort relied primarily on archived manufacturing drawings, limited documentation, interviews of senior engineers who worked on the Voyager design and implementation, and the experience of the Voyager Flight Operations team.Data from the Voyager System Thermal Vacuum tests is no longer available, making it necessary to correlate the model to more recent flight data and small in-flight tests. Correlation was achieved to within ±5°C for a hot case and a cold case (both data sets from 2014). However, the flight system has very few temperature sensors directly on propellant lines. So the task remains to determine how best to use the model, in conjunction with flight data, to make sure the Voyagers can continue to fly successfully. How does one go about creating a thermal model for a spacecraft that is already launched, has limited existing mechanical description files, no thermal model in order to do a maneuver that was never planned when the spacecraft was designed?

Ledeboer, William C.↗
DOE OSTI2019

MR texture analysis: potential imaging biomarker for predicting the chemotherapeutic response of patients with colorectal liver metastases

Purpose: The purpose of the study was to determine whether the pre-treated MR texture features of colorectal liver metastases (CRLMs) are predictive of therapeutic response after chemotherapy. Methods: The study included twenty-six consecutive patients (a total of 193 liver metastasis) with unrespectable CRLMs at our institution from August 2014 to February 2016. Lesions were categorized into either responding group or non-responding group according to changes in size. Texture analysis was quantified on T2-weighted images by two radiologists with consensus on regions of interest which were manually drawn on the largest cross-sectional area of the lesions. Five histogram features (mean, variance, skewness, kurtosis, and entropy{sup 1}) and five gray level co-occurrence matrix features (GLCM; angular second moment (ASM), entropy{sup 2}, contrast, correlation, and inverse difference moment (IDM)) were extracted. The texture parameters were statistically analyzed to identify the differences between the two groups, and the potential predictive parameters to differentiate the responding group from the non-responding group were subsequently tested using multivariable logistic regression analysis. Results: A total of 107 responding and 86 non-responding lesions were evaluated. A higher variance, entropy{sup 1}, contrast, entropy{sup 2} and a lower ASM, correlation, IDM were independently (P < 0.05) associated with a good response to chemotherapy with the areas under the ROC curves (AUCs) of 0.602–0.784. Variance (P < 0.001) and ASM (P = 0.001) remained potential predictive values to discriminate responding lesions from non-responding lesions when tested using multivariable logistic regression analysis. The highest AUC of the predictors from the association of variance and ASM was 0.814. Conclusion: MR texture features on pre-treated T2 images have the potential to predict the therapeutic response of colorectal liver metastases.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
NASA NTRS2005

A Comparison of High Spectral Resolution Infrared Cloud-Top Pressure Altitude Algorithms Using S-HIS Measurements

This paper presents a comparison of cloud-top altitude retrieval methods applied to S-HIS (Scanning High Resolution Interferometer Sounder) measurements. Included in this comparison is an improvement to the traditional CO2 Slicing method. The new method, CO2 Sorting, determines optimal channel pairs to apply the CO2 Slicing. Measurements from collocated samples of the Cloud Physics Lidar (CPL) and Modis Airborne Simulator (MAS) instruments assist in the comparison. For optically thick clouds good correlation between the S-HIS and lidar cloud-top retrievals are found. For tenuous ice clouds there can be large differences between lidar (CPL) and S-HIS retrieved cloud-tops. It is found that CO2 Sorting significantly reduces the cloud height biases for the optically thin cloud (total optical depths less then 1.0). For geometrically thick but optically thin cirrus clouds large differences between the S-HIS infrared cloud top retrievals and the CPL detected cloud top where found. For these cases the cloud height retrieved by the S-HIS cloud retrievals correlated closely with the level the CPL integrated cloud optical depth was approximately 1.0.

Holz, Robert E.↗
DOE OSTI2024

Structural complexity of snapshots of two-dimensional Fermi-Hubbard systems

The development of quantum gas microscopy for two-dimensional optical lattices has provided an unparalleled tool to study the Fermi-Hubbard model (FHM) with ultracold atoms. Spin-resolved projective measurements, or snapshots, have played a significant role in quantifying correlation functions, theory verification, and thus the uncovering of underlying physical phenomena such as antiferromagnetism at commensurate filling on bipartite lattices and other charge and spin correlations, as well as dynamical properties at various densities. Here we employ a recent concept, the multiscale structural complexity, and show that when computed for the snapshots (of single spin species, local moments, or total density) it can provide a theory-free property, immediately accessible to experiments. Specifically, after benchmarking results for Ising and $XY$ models, we study the structural complexity of snapshots of the repulsive FHM in the two-dimensional square lattice as a function of doping and temperature. We generate projective measurements using determinant quantum Monte Carlo and compare their complexities against those from the experiment. We demonstrate that these complexities are linked to relevant physical observables such as the entropy and double occupancy. Their behaviors capture the development of correlations and relevant length scales in the system. Furthermore, we provide an open-source code in python which can be implemented into data analysis routines in experimental settings for the square lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Ab initio quantum Monte Carlo calculations of spin superexchange in cuprates: the benchmarking case of Ca2CuO3

In view of the continuous theoretical efforts aimed at an accurate microscopic description of the strongly correlated transition metal oxides and related materials, we show that with continuum quantum Monte Carlo (QMC) calculations it is possible to obtain the value of the spin superexchange coupling constant of a copper oxide in a quantitatively excellent agreement with experiment. The variational nature of the QMC total energy allows us to identify the best trial wave function out of the available pool of wave functions, which makes the approach essentially free from adjustable parameters and thus truly ab initio. The present results on magnetic interactions suggest that QMC is capable of accurately describing ground state properties of strongly correlated materials.

magnetism↗