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At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Long-lasting strong electrostatic attraction and adhesion forces of dust particles on photovoltaic modules

Photovoltaic (PV) energy-yield loss due to solar module soiling has become increasingly important as solar module deployment is now at the hundreds of gigawatts scale and continues to grow rapidly. The electrostatic attraction and adhesion force (F es ) of dust particles by the high voltages from solar panels have been reported to be 1 to 2 orders of magnitude stronger than the van der Waals and water capillary forces, which has been corroborated by observing the increase in system voltage-induced soiling rate by setting up an outdoor test. Here, we report another characteristic of F es on soiling - long-lasting or slow decay after turning off the high voltage applied to solar panels. The F es decay time varies across a wide time range of 1 to 10 h, depending on two factors: 1) whether the cell, the particle, or both were charged with high voltage before the voltages were turned off; and 2) how the cell was connected to the ground after the voltage was turned off - either connected through the power-supply electronics, directly connected to the ground, or electrically floated. The Fes decay is understood in terms of 1) net electrical charge dissipations in both particle and cell, 2) thermal disordering of dipole polarization in the module glass dielectrics, and 3) charge redistribution by the electrostatic interaction of particle and module glass. This long-lasting F es for hours can affect the solar panel soiling after sunset, and it can have an even greater effect when combined with water condensation at night.

14 SOLAR ENERGY↗
DOE OSTI2023

Evapotranspiration of advanced perennial bioenergy grasses produced on marginal land in the U.S. Midwest

The production of dedicated energy crops for biofuel and co-products can help develop a sustainable and viable bioeconomy under a changing climate. The co-production of perennial bioenergy and commodity crops in an agricultural landscape has the potential to reduce greenhouse gas emissions and provide numerous ecosystem services. However, as production of advanced, higher-yielding cultivars occurs, their impact on water resources needs to be considered. Estimates of evapotranspiration (ET) of perennial grasses compared to commodity crops are not always consistent in the literature. In this study, ET was estimated using an energy-balance model with Landsat satellite imagery and ground-based weather data to compare the large-scale production of advanced switchgrass cultivars (‘Independence’, ‘Liberty’, and ‘Carthage’), predecessor cultivars (‘Shawnee’ and ‘Sunburst’), and other perennial grasses (big bluestem and a low-diversity mixture) to corn grown continuously on marginal soils in the U.S. Midwest. Results showed significant differences in ET between corn and perennial grass treatments at four of the five field sites. However, differences between crop treatments were not consistent across sites, nor were the differences between advanced and predecessor switchgrass varieties. Production year played a large role in daily and cumulative ET across all sites. Differences in crop biomass yield between establishment and post-establishment years may contribute to these interannual differences. Site and interannual variations in precipitation and temperature may also be major contributing factors. Overall, the results of this study indicate that differences in ET between perennial bioenergy grasses and corn are likely dependent upon location of production and weather conditions.

09 BIOMASS FUELS↗
DOE OSTI2025

Evaluation of E3SM Simulated Aerosols and Aerosol‐Cloud Interactions Across GCM and Convection‐Permitting Scales

This paper introduces an Earth system modeling testbed for predicting aerosols and aerosol‐cloud interactions (ACIs) at convection‐permitting scales. Using the Energy Exascale Earth System Model (E3SM) version 2 with a four‐mode Modal Aerosol Module, we conduct simulations at 3.25 km resolution on a regionally refined mesh (RRM) across four regions with distinct aerosol and cloud regimes. Results are compared with the standard 100 km E3SM configuration and evaluated against satellite, aircraft, and ground‐based observations. We find that increasing model resolution improves heavy precipitation simulation but amplifies positive bias in light drizzle at coarse resolution. These resolution‐induced changes affect cloud and aerosol properties to varying degrees across regions. Generally, cloud cover and liquid water path (LWP) show better agreement with satellite retrievals at 3.25 km, though surface‐based comparisons suggest otherwise. Aerosol composition remains poorly represented at both resolutions. The RRM increases Aitken mode aerosol number concentrations via enhanced new particle formation. However, accumulation mode aerosols are decreased at higher resolution as aerosol removals become more efficient. This partially contributes to fewer cloud condensation nuclei (CCN) and lower cloud droplet number concentrations (N d ), which produces larger model biases in some scenarios. These findings suggest that solely increasing horizontal resolution to kilometer scales is insufficient to broadly improve aerosol and cloud predictions without concurrent advancements in physical and chemical process representations. Nonetheless, the RRM moderately improves key ACI relationships such as CCN‐N d correlation, reflecting enhanced aerosol activation representation. The LWP‐N d relationship is also better captured by RRM, suggesting a better characterization of LWP adjustment.

Huang, Meng [Pacific Northwest National Laboratory↗
DOE OSTI2021

Using radar observations to evaluate 3-D radar echo structure simulated by the Energy Exascale Earth System Model (E3SM) version 1

Abstract. The Energy Exascale Earth System Model (E3SM) developed by the Department of Energy has a goal of addressing challenges in understanding the global water cycle. Success depends on correct simulation of cloud and precipitation elements. However, lack of appropriate evaluation metrics has hindered the accurate representation of these elements in general circulation models. We derive metrics from the three-dimensional data of the ground-based Next-Generation Radar (NEXRAD) network over the US to evaluate both horizontal and vertical structures of precipitation elements. We coarsened the resolution of the radar observations to be consistent with the model resolution and improved the coupling of the Cloud Feedback Model Intercomparison Project Observation Simulator Package (COSP) and E3SM Atmospheric Model Version 1 (EAMv1) to obtain the best possible model output for comparison with the observations. Three warm seasons (2014–2016) of EAMv1 simulations of 3-D radar reflectivity features at an hourly scale are evaluated. A general agreement in domain-mean radar reflectivity intensity is found between EAMv1 and NEXRAD below 4 km altitude; however, the model underestimates reflectivity over the central US, which suggests that the model does not capture the mesoscale convective systems that produce much of the precipitation in that region. The shape of the model-estimated histogram of subgrid-scale reflectivity is improved by correcting the microphysical assumptions in COSP. Different from previous studies that evaluated modeled cloud top height, we find the model severely underestimates radar reflectivity at upper levels – the simulated echo top height is about 5 km lower than in observations – and this result is not changed by tuning any single physics parameter. For more accurate model evaluation, a higher-order consistency between the COSP and the host model is warranted in future studies.

58 GEOSCIENCES↗
DOE OSTI2026

A Global Methane Observation System to Reduce Uncertainty for Anthropogenic and Natural Sources and Sinks for Detecting and Attributing Climate Feedbacks

Atmospheric methane (CH4) concentrations are accelerating global warming as net emissions increase. Observing systems that quantify sources remain too sparse and fragmented to detect trends—especially in remote regions where climate‐driven natural emissions may be rising. We provide a framework for quantifying uncertainty reductions through the implementation of a global ecosystem‐methane observing system designed to: (i) substantially lower uncertainty in sectoral and regional emissions, (ii) separate co‐occurring anthropogenic and natural fluxes, and (iii) trend detection at regional scales to verify mitigation progress and provide early warning of natural feedbacks. Using bottom‐up inventories and process‐model ensembles for 2014–2023, we show that anthropogenic emissions remain uncertain by ∼32% globally, while natural sources—tropical and boreal‐arctic wetlands, fires, and inland waters—carry far larger uncertainties (+ 70%) and trend uncertainties reaching ∼200%. Additional observations must match spatial emission structure to increase observability of emissions: high‐resolution satellite constellations for point sources combined with expanded flux networks and wetland mapping for diffuse sources, and denser ground‐based atmospheric column measurements to restore observability in under‐sampled tropics and high latitudes. Notional analyses indicate that targeted additions of flux towers and ∼20 in situ atmospheric column concentration instruments per key tropical region could reduce continental‐scale uncertainties at modest cost. Conceptual illustration of a Global Ecosystem Methane Observing System (GEM‐OS) integrating satellites, aircraft, atmospheric networks, and ecosystem measurements to quantify methane emissions from anthropogenic and natural sources. The multi‐scale observing framework improves source attribution, reduces uncertainty in regional methane budgets, and enables early detection of climate‐driven feedbacks from wetlands, fires, permafrost, agriculture, and fossil‐fuel emissions.

Ciais, P↗
DOE OSTI2021

Attribution of Snowpack Errors to Simulated Temperature and Precipitation in E3SMv1 Over the Contiguous United States

Abstract Snow water equivalent (SWE), temperature, and precipitation biases and trends are evaluated in the atmosphere‐land simulations of the Energy Exascale Earth System Model version 1 (E3SMv1) in comparison to the Community Earth System Model version 2 (CESM2) and two other models using the ground measurement‐based University of Arizona (UA) snow product. SWE, temperature, and precipitation biases are highest in magnitude in the Western contiguous United States (CONUS). SWE errors are attributed to temperature and precipitation through multiple linear regressions of normalized errors, the coefficients of which represent the sensitivities to temperature and precipitation errors. SWE errors are more sensitive to temperature errors throughout the CONUS. Model SWE and temperature trends are generally opposite from UA product trends in the Western CONUS. SWE trend errors are also attributed to temperature and precipitation trend errors using multiple linear regressions of normalized trend errors. SWE trend errors are more sensitive to those of precipitation at higher elevations (>1,500 m) in the Western CONUS in these simulations. Thus, the sensitivity to temperature and precipitation differ for SWE errors and its trend errors. Furthermore, the SWE trend errors are more sensitive to temperature and precipitation in the atmosphere‐ocean coupled simulations in which the atmosphere‐land is coupled to an active ocean model. These results suggest that both errors in simulated temperature and precipitation contribute to SWE errors.

Meteorology & Atmospheric Sciences↗
DOE OSTI2021

A co-opted steroid synthesis gene, maintained in sorghum but not maize, is associated with a divergence in leaf wax chemistry

Significance Virtually all above-ground plant surfaces, such as leaf and stem exteriors, are covered in a cuticle: a wax-infused polyester. This waxy biocomposite is the largest interface between Earth’s biosphere and atmosphere. Its chemical composition is not only highly tuned to mediate nonstomatal water loss, but it also self-assembles to produce superhydrophobic surfaces, protects against UV radiation, and contains bioactive compounds that help resist microbial attack. Developing fundamental knowledge of waxy biocomposites, particularly those on crop species, is a prerequisite for an understanding of their structure–function relationships. Here, we uncover a likely genetic basis for the presence and absence, respectively, of triterpenoids in the leaf waxes of sorghum and maize—compounds previously associated with creating heat-tolerant cuticular water barriers.

09 BIOMASS FUELS↗
DOE OSTI2021

Negative Ion Formation in Complex Heavy Systems

The project’s primary objective is to gain a fundamental theoretical understanding of the near-threshold electron attachment mechanism in low energy electron elastic scattering from complex heavy systems through the calculation of integral and differential cross sections and extract reliable electron affinities (EAs). The complex angular momentum (CAM), also known as Regge-pole methodology wherein is fully embedded the crucial electron-electron correlations and the core polarization interaction, is used for the investigations. Regge trajectories allow us to probe electron attachment at the fundamental level near threshold, thereby uncovering new manifestations, including the mechanism of nanocatalysis, and determine reliable EAs. Low-energy electron elastic scattering total cross sections (TCSs) for the lanthanide and actinide atoms and the fullerene molecules are calculated. From the TCSs ground, metastable and excited states anionic binding energies (BEs) are extracted and compared with the available measured and/or calculated EAs. Significantly, our calculated ground state anionic BEs correspond to the theoretically challenging to calculate EAs and they are used to assess the reliability of existing EAs. Doubly charged negative ions of atoms and molecules are proposed as novel tunable catalysts and demonstrated in the oxidation of water into peroxide. Negatively charged fullerene molecules are used to catalyze water oxidation to peroxide and water synthesis from H 2 and O 2 as well. Violation of time-reversal and particle-hole symmetries in strongly correlated Fermi systems are reviewed with the collaboration involving the International Laboratory of Fermi Condensation.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Temperature, Humidity, and Time-Lapse Video Data from Yosemite National Park, Water Year 2024

This dataset contains time-lapse imagery and distributed measurements of air temperature, relative humidity, dew point, and soil temperature across Yosemite National Park from October 2023 to September 2024. Instruments were deployed at 10 sites in two cross-valley transects as part of the DOE Grant: Seasonal Cycles Unravel Mysteries of Missing Mountain Water organized by Jessica Lundquist (University of Washington), Rosemary Carroll (Desert Research Institute), and Ethan Gutmann (National Center for Atmospheric Research). The data are intended to support hydrologic modeling efforts to better resolve the fate of mountain water, and are published to support studies of surface climate or hydrologic processes in complex terrain. Measurements were collected with low-cost data loggers installed 2 m high on evergreen trees or buried just below the soil surface. A time-lapse camera at one site captures valley-scale seasonal snow cover variability.Dataset files are organized by site and variable (air measurements, ground measurements, or time-lapse video). Air and ground measurements are packaged in LoggerData.zip, and time-lapse imagery is compiled into a short video stored in TimelapseVideos.zip. File-level metadata contains details for each file included in the dataset. A data dictionary provides units and descriptions for column or row names in all files. The locations metadata file describes site characteristics, locations, and associated GPS methods.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Benzene homologues contaminants in a former herbicide factory site: distribution, attenuation, risk, and remediation implication

Benzene homologues often used as organic raw materials or as detergents in chemical industry are prone to accidental release into the environment which can cause serious long-term soil pollutions. In a large former herbicide factory site, we investigated 43 locations for benzene homologues contaminations in soil, soil gas, and groundwater; and studied the hydrogeological conditions. An inverse distance weighted interpolation method was employed to determine the pollutants three-dimensional spatial distribution in the soils. Results showed that benzene homologues residues were mainly originated from the herbicide production workshop; and that the pollution had horizontally expanded at the deeper soil layer. Contaminants had already migrated 15m downward from ground surface. Contaminant phase distribution study showed that NAPL was the primary phase (>99%) for the pollutants accumulated in the unsaturated zone; while it had not migrated to groundwater. The primary mechanism for contaminant transport and attenuation included dissolution of “occluded” NAPL into pore water and pollutant volatilization into soil pore space. Risk assessment revealed that the pollutants brought unacceptable high carcinogenic and non-carcinogenic risks to public health. In order to convert this former chemical processing factory site into a residential area, a remediation to the polluted production workshop sites is urgently required.

Yang, Shuo↗
DOE OSTI2020

Macrovoid-free high performance polybenzimidazole hollow fiber membranes for elevated temperature H 2 /CO 2 separations

Thermally robust membranes are required for H 2 production and carbon capture from hydrocarbon fuel derived synthesis (syn) gas. Polybenzimidaole (PBI) materials have exceptional thermal, chemical and mechanical characteristics and high H 2 perm-selectivity for efficient syngas separations at process relevant conditions. The large gas volumes processed mandate the use of a high-throughput, small footprint hollow fiber membrane (HFM) platform. Here in this work, an industrially attractive spinning protocol is developed to fabricate PBI HFMs with unprecedented H 2 /CO 2 separation performance. A unique dope composition incorporating an acetonitrile diluent is discovered enabling asymmetric macro-void free PBI HFM fabrication using a water coagulant. The influences of dope viscosity, coagulant chemistry, and air gap on HFM morphology are evaluated. Elevated temperature (up to 350 °C) H 2 permeances of 400 GPU with H 2 /CO 2 selectivities > 20 are achieved. This unprecedented separation performance is a ground breaking achievement at temperatures traditionally considered out-of-reach for polymeric membranes.

08 HYDROGEN↗
DOE OSTI2023

G 0 W 0 Ionization Potentials of First-Row Transition Metal Aqua Ions

Here, we report computations of the vertical ionization potentials within the GW approximation of the near-complete series of first-row transition metal (V–Cu) aqua ions in their most common oxidation states, i.e., V 3+ , Cr 3+ , Cr 2+ , Mn 2+ , Fe 3+ , Fe 2+ , Co 2+ , Ni 2+ , and Cu 2+ . The d-orbital occupancy of these systems spans a broad range from d 2 to d 9 . All of the structures were first optimized at the density functional theory level using a large cluster of explicit water molecules that are embedded in a continuum solvation model. Vertical ionization potentials were computed with the one-shot G 0 W 0 approach on a range of transition metal ion clusters (6, 18, 40, and 60 explicit water molecules), wherein the convergence with respect to the basis set size was evaluated using the systems with 40 water molecules. We assess the results using three different density functional approximations as starting points for the vertical ionization potential calculations, namely, G 0 W 0 @PBE, G 0 W 0 @PBE0, and G 0 W 0 @r 2 SCAN. While the predicted ground-state structures are similar to all three exchange-correlation functionals, the vertical ionization potentials were in closer agreement with experiment when using the G 0 W 0 @PBE0 and G 0 W 0 @r 2 SCAN approaches, with the r 2 SCAN-based calculations being significantly less expensive. Computed bond distances and vertical ionization potentials for all structures are in good agreement with available experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Advancing the Understanding of Cloud Microphysical Processes and Aerosol Indirect Effects in High-Latitude Mixed-Phase Clouds by Linking ARM Measurements with Climate Model Simulations (Final Report)

The key objectives of this project were to advance our understanding of cloud microphysical characteristics and aerosol indirect effects on mixed-phase clouds in high latitudes. To improve the representation of ice and mixed-phase clouds in Earth System Models (ESMs), we propose an integrated observation and modeling study of cloud macro- and microphysical properties, including spatial heterogeneities, mass partitioning between ice crystals and supercooled liquid water, effects of ice nucleating particles (INPs), and efficiency of secondary ice production (SIP), etc. Specifically, we took four main approaches in this project: (1) examining macro- and microphysical properties of ice and mixed-phase clouds based on in-situ and ground-based observations from multiple field campaigns funded by the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) program, including the Mixed-Phase Arctic Cloud Experiment (M-PACE), Indirect and Semi-Direct Aerosol Campaign (ISDAC), Ice Nucleating Particle Sources at Oliktok Point (INPOP), ARM West Antarctic Radiation Experiment (AWARE), Measurements of Aerosols, Radiation, and Clouds over the Southern Ocean (MARCUS), and Macquarie Island Cloud and Radiation Experiment (MICRE); (2) evaluating the DOE Energy Exascale Earth System Model (E3SM) simulations based on observations, particularly for ice and mixed-phase cloud microphysical properties; (3) examining the impacts of INPs on ice and mixed-phase clouds. Specifically, a series of comparisons were conducted using observations over the Arctic, Southern Ocean, and Antarctica, including comparisons between the lower and higher southern latitudes as well as comparisons between the northern and southern hemispheres. In addition, aerosol indirect effects from distinct sources of dust particles were examined; and (4) investigating the impacts of SIP. Ultimately, these results helped to improve cloud microphysics and aerosol-cloud interaction parameterizations in the E3SM model. Overall, the project provided improved understanding regarding various factors, including thermodynamic, dynamic, and aerosol conditions, on the micro- and macrophysical properties of ice and mixed-phase clouds in the high latitudes. Resulting analysis helped to provide an improved physical basis for refining the current cloud microphysics parameterizations related to ice and mixed-phase clouds in E3SM.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

All-sky aerosol direct radiative effects at the ARM SGP site

All-sky aerosol direct radiative effect (DRE) was estimated for the first time at the Atmospheric Radiation Measurement Southern Great Plains site using multi-year ground-based observations. The NASA Langley Fu-Liou radiation model was employed. Observed inputs for the radiation model include aerosol and cloud vertical extinction profile from Raman lidar; spectral aerosol optical depth, single-scattering albedo, and asymmetry factor from Aerosol Robotic Network; cloud water content profiles from radars; temperature and water vapor profiles from radiosondes; and surface shortwave spectral albedo from radiometers. A cloudy-sky radiative closure experiment was performed. The relative mean differences between modeled and observed surface downwelling shortwave total fluxes were 6% (7%) for transparent (opaque) cloudy-skies. The estimated annual mean all-sky aerosol DRE is -2.13±0.54W m -2 at the top of atmosphere (TOA) and -5.95±0.87 W m -2 at the surface, compared to -3.00±0.58 W m -2 AND -6.85±1.00 W m -2 , respectively, under clear-sky conditions. The seasonal cycle of all-sky aerosol DRE is similar to that of the clear-sky, except with secondary influences of the clouds: The cloud radiative effect is strongest (most negative) in the spring, which reduces the all-sky aerosol DRE. The relative uncertainties in all-sky aerosol DRE due to measurement errors are generally comparable to those in clear-sky conditions except for the aerosol single-scattering albedo. Finally, the TOA all-sky aerosol DRE relative uncertainty due to aerosol single-scattering albedo uncertainty is larger than that in clear-sky, leading to a larger total relative uncertainty. The measurement errors in cloud properties have small effects on the all-sky aerosol DRE.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

IrrigationViz: A Geospatial Visualization Application to Facilitate Irrigation Modernization

Irrigation water delivery infrastructure, such as canals and pipelines, are essential to agriculture in the Western U.S., yet many of these systems are reaching the end of their useful lives. Reinvestment can achieve a wide variety of benefits, from water conservation to energy savings or renewable energy generation. Modernization requires significant planning, design, and implementation funding which can be a challenge for many irrigation districts. Here, this paper introduces IrrigationViz, a web-based mapping application designed to help irrigation districts visualize and generate high-level cost and benefit estimates for infrastructure modernization projects. These estimates can help water managers identify projects that benefit from additional engineering resources and ultimately obtain funding. IrrigationViz includes map interactions, graphs, and visualization components to facilitate planning and communication to stakeholders and funders. IrrigationViz combines user-provided information about a water-delivery system with public datasets and basic engineering formulas to generate estimates of the benefits of reinvestment. Estimates include the amount of water seepage in earthen canals, potential hydropower generation associated with replacing a canal with a pressurized pipe, and pipe size recommendations. We found that hydropower generation estimates compared favorably with real world projects, but seepage loss estimates showed high variability relative to on-the-ground measurements

99 - GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Reconstruction of events recorded with the surface detector of the Pierre Auger Observatory

Cosmic rays arriving at Earth collide with the upper parts of the atmosphere, thereby inducing extensive air showers. When secondary particles from the cascade arrive at the ground, they are measured by surface detector arrays. We describe the methods applied to the measurements of the surface detector of the Pierre Auger Observatory to reconstruct events with zenith angles less than $60^\circ$ using the timing and signal information recorded using the water-Cherenkov detector stations. In addition, we assess the accuracy of these methods in reconstructing the arrival directions of the primary cosmic ray particles and the sizes of the induced showers.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Groundwater and river water elevations and temperature from 2017 to 2022 across Meander Z in the East River Watershed, Colorado

This dataset includes groundwater and river water elevations and temperature data collected in the East River watershed located in the Upper Colorado River Basin. The data were collected in order to investigate the coupling between hydrology and biogeochemical processes in the floodplain. Data was collected at ten groundwater locations in Meander Z (MZ), located just upstream of the confluence with Brush Creek and two river locations directly adjacent to Meander Z from 2017-2019. From 2019-2022, data was collected at five groundwater locations in Meander Z. Note that location names, not location identifiers (IDs), are used in the related publication Dewey et al. (2022). Both location IDs and names are included in data files. Files in this dataset include the main data files for each location zipped into a single folder (waterlevel_data.zip), an installation methods file describing sensor installation (InstallationMethods.csv), a file containing field metadata including GPS (Global Positioning System) coordinates and ground surface elevations (transducers_locations.csv). This dataset also includes a file-level metadata (flmd.csv) file that lists each file contained in the dataset with associated metadata and a data dictionary (dd.csv) file that contains column/row headers used throughout the files along with a definition, units, and data type. This dataset conforms to the ESS-DIVE hydrological reporting format. 2026-04-27 Update: The river water elevation data files (ER-MZR1.csv and ER-MZR2.csv) were corrected. The data for these two locations were inadvertently swapped in the original published data. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

A Comparison of Exact and Model Exchange–Correlation Potentials for Molecules

Accurate exchange–correlation (XC) potentials for three-dimensional systems–via solution of the inverse density functional theory (DFT) problem–are now available to test the quality of DFT approximations. Herein, the exact XC potential for seven molecules–dihydrogen at four different bond-lengths, lithium hydride, water, and ortho-benzyne–are computed from full configuration interaction reference densities. These are compared to model XC potentials from nonlocal (B3LYP, HSE06, SCAN0, and M08-HX) and semilocal/local (SCAN, PBE, and PW92) XC functionals. Whereas for most systems, relative errors in the ground-state densities are O(10 –3 –10 –2 ) , the model XC potentials have much higher errors of O(10 –1 –10 0 ) . Among the model XC functionals, SCAN0 offers the best agreement with the exact XC potential, underlining the significance of satisfying exact conditions as well as including nonlocal effects in XC functionals. This work indicates that tests against the exact XC potential will provide a promising new direction for building more accurate XC functionals for DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗