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NASA NTRS2021

Integration of an Arm Kinematics Hot Patch onboard the Curiosity Rover

NASA's Mars Science Laboratory (MSL) mission has updated the Curiosity rover's flight software multiple times since landing on Mars on August 6, 2012. The most common patching method has been a hot patch, in which running flight software is modified after being copied into RAM from its persistent storage. The latest hot patch to be installed on Curiosity fixed an issue in the robotic arm software that computes generalized inverse kinematics. Additional unit testing performed since the start of the surface mission revealed that this software can sometimes produce erroneous solutions.The cause was identified as numerical instability in a quartic root finder. When the inputs to that solver are not well conditioned, floating-point numerical issuescan cause erroneous roots to be reported. In theory, this could result in the robotic arm turret instruments being commanded to unintended positions, for example, below the terrain surface. Out of approximately 3.7 million unit test cases, 97.2\% of the position errors were below 5 mm. However, there were 16 test cases where theposition error was greater than 20 cm, and the maximum position error was 1.2 meters.The patch was uploaded to Curiosity on sol 2642 (January 11, 2020) after the solution was developed, re-implemented as a hot patch, and validated and verified using Earth-based Curiosity testbeds. A checkout test of the patch was performed on Curiosity on sol 2657, and nominal use of the patch began on sol 2658. In this paper, we describe the steps that led to integrating the arm kinematic hot patch into Curiosity's flight software, from the discovery of the bug to the nominal use of the patch in flight.

Maimone, Mark↗

NASA NTRS2022

Winds at the Mars 2020 Landing Site: 1. Near-Surface Wind Patterns at Jezero Crater

This is the first part of a two-part paper. NASA's Mars 2020 Perseverance rover measured winds on the Jezero crater floor close to the delta of an ancient river. A mostly repeatable diurnal cycle was observed and presented two regimes: (a) a convective regime, from dawn to sunset, with average easterly to southeasterly winds, during which maximum wind speeds were measured, and (b) a nighttime regime with westerly-northwesterly winds followed by a relatively calm period with highly variable wind directions as a function of sol and time of night. The timing and magnitude of the observed regimes are consistent with primary control by regional and local slope flows. Data suggest that the surface circulation at Jezero region in northern spring and summer is highly unaffected by large-scale circulation except during particular periods in the diurnal cycle or generally during dust storms, which is supported by MarsWRF model simulations. Consequently, the observed seasonal variability was weak. However, sol-to-sol and seasonal variability were measured, most of it during certain nighttime periods. Traveling waves consistent with baroclinic instability were clearly observed in surface winds at L_s ∼ 75°. The early MY36/2022A regional dust storm at L_s ∼ 153° disturbed the wind patterns with changes suggesting enhanced tidal flows. After sunset, the dust storm also produced detectable gravity wave activity, increasing the mixing in the nighttime planetary boundary layer during storm conditions. Inferred wind directions from dust devil movies strongly suggest that prevailing winds continued to be slope-driven during the late summer, fall and early winter seasons.

D. Viúdez-Moreiras↗

NASA NTRS2022

Remote Diagnosis and Operational Response to an In-Flight Failure of the Drill Feed Mechanism Onboard the Mars Science Laboratory Rover

On November 30th, 2016 (Sol 1536 of the mission), the Mars Science Laboratory (MSL) flight operations team commanded the Curiosity rover to drill into a Martian rock to acquire the mission’s 16th rock powder sample. The drilling operation was halted when the drill feed mechanism unexpectedly stalled shortly after disengaging its magnetically-actuated friction brake at the start of a long move to extend the drill bit into contact with the target rock. The drilling campaign was put on hold and later abandoned as diagnostic experimentation revealed a tendency for the actuator to transition in and out of a high-drag state in which the mechanism could not actuate. In the subsequent months, the team conducted a variety of in-flight and ground-based investigations to determine root cause and identify mitigation strategies for continued operation. Mechanism reliability continued to degrade and by June 2017, it became clear that the mechanism could not be relied upon to support drilling operations. The team succeeded in fully extending the feed, enabling the development of new sampling techniques that would not rely on the feed mechanism. The first feed-extended drilling sample was successfully collected on Sol 2057, 521 sols after the initial feed stall. This paper discusses the anomaly investigation process, failure analysis, and feed mechanism operation mitigation strategies. It concludes with key lessons learned about mechanism design, mission architecture, and operational best practices.

Lin, Megan Richardson↗

DOE OSTI2021

System and method for small, clean, steady-state fusion reactors

According to some embodiments, a system for widening and densifying a scrape-off layer (SOL) in a field reversed configuration (FRC) fusion reactor is disclosed. The system includes a gas box at one end of the reactor including a gas inlet system and walls of suitable heat bearing materials. The system further includes an exit orifice adjoining the gas box, wherein the exit orifice has a controllable radius and length to allow plasma to flow out from the gas box to populate the SOL with the plasma. The system may also include fusion products, which decrease in speed in the plasma in the SOL, allowing energy to be extracted and converted into thrust or electrical power and further allowing ash to be extracted to reduce neutron emissions and maintain high, steady-state fusion power.

Cohen, Samuel A.↗

DOE OSTI2022

System and method for small, clean, steady-state fusion reactors

Cohen, Samuel A.↗

DOE OSTI2021

Thermal Processing Conditions for the Synthesis of Near Theoretical Density Li 5 La 3 Ta 2 O 12 Ceramics for Ceramic Dual-Mode Detectors

A family of Li-containing garnet compounds, extensively investigated for Li-ion solid electrolyte applications, show great potential to be developed into transparent ceramic dual-mode scintillators. In particular, Li 5 La 3 Ta 2 O 12 (LLTaO) shows promise as an efficient dual-mode scintillator due to its high Li content, high density, non-hygroscopicity, and high effective-Z. Often the synthesis of LLTaO ceramics involves solid state processing techniques starting with oxide and carbonate powders, calcining, sintering for the removal of residual porosity, and post-processing. This study focuses on two objectives: (1) establishing thermal processing boundary conditions for a flexible alkoxide-based sol-gel method for synthesizing fine-grained powders; and (2), consolidating powders via hot-pressing to form high-density ceramics. In this study, near single-phase ceramics were achieved by hot-pressing sol-gel powders with varying amounts of excess Li. Rietveld refinements were used to analyze X-ray diffraction data and provide a quantitative evaluation of the phases present in the hot pressed ceramics. Some of the diffraction data showed large low angle peak asymmetry, suggesting the presence of two cubic Li 5 La 3 Ta 2 O 12 garnet phases with different lattice parameters. Depending on the synthesis and processing conditions, the refinement revealed ~ 90 wt% concentration of a phase with a ≈ 12.8 Å and ~ 10 wt% concentration of a phase with a ≈ 12.9 Å, indicating a remaining excess of Li in the hot pressed ceramics in the large lattice parameter phase. These synthesis experiments allowed for the determination of a baseline for Li loss during hot-pressing. X-ray excited radioluminescence and photoluminescence excitation and emission spectra were obtained from the hot pressed ceramics. In conclusion, the measured emission spectra featured broad tantalate emission and line emissions likely from a rare-earth impurity.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Photonic curing for innovative fabrication of flexible metal oxide optoelectronics

Abstract Flexible optoelectronics, based on non-planar substrates, hold promise for diverse applications such as wearables, health monitors, and displays due to their cost-effective manufacturing methods. Despite the superior properties of metal oxides, the challenge of processing them at high temperatures incompatible with plastic substrates necessitates innovative annealing approaches. Photonic curing, which delivers microsecond to millisecond broadband (200–1500 nm) light pulses on a sample, emerges as a viable solution. Depending on the optical properties, the targeted film absorbs the radiant energy resulting in rapid heating while the transparent substrate absorbs a minimal amount of light and remains at ambient temperature. The light intensity can be high, but since the light pulse is short, the total energy absorbed by the sample remains low and will not damage the plastic substrate. This perspective explores the innovative application of photonic curing to fabricate flexible metal oxide optoelectronics, including thin-film transistors, metal–insulator–metal devices, solar cells, transparent conductors, and Li batteries, emphasizing the conversion of sol–gel precursors to metal oxides. However, this technique was initially developed for sintering metal nanoparticles to conductive patterns and poses intriguing challenges in explaining its mechanism for metal oxide conversion, especially considering the limited absorption of visible light by most sol–gel precursors. The review delves into UV-induced photochemistry, common flexible metal-oxide optoelectronic components, and non-intuitive distinctions between photonic curing and thermal annealing. By elucidating the distinctive role of photonic curing in overcoming temperature-related challenges and advancing the fabrication of flexible metal oxide optoelectronics, this perspective offers valuable insights that could shape the future of flexible optoelectronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Dependence of divertor turbulence on plasma density and current in TCV

To reliably predict the distribution of heat and particle fluxes at the target plates of tokamaks, a comprehensive understanding of turbulence throughout the entire Scrape-Off-Layer (SOL) is imperative. This study examines divertor turbulence systematically across a broad parameter range on the TCV tokamak, including variations in magnetic field direction, plasma current I p ∈ [140,320] kA, edge safety factor q 95 ∈ [2.6,4.7] and Greenwald fraction f G ∈ [0.18,0.6]. The TCV X-point Gas Puff Imaging (GPI) system is used to measure 2D filament properties in the inner and outer divertor region. The fluctuation levels in the divertor are found to strongly increase with density (to 80% over most of the SOL) while remaining insensitive to I p . The previously identified divertor-localized filaments (DLF), located on the bad curvature side of the outer divertor leg, are found to be a common feature on TCV, while no filaments are observed in the PFR. DLFs are present over most of the parameter space and in both field directions. However, they are absent, or appear only closer to the target, for sufficiently large Λ div ≳ 10 or q 95 ≳ 3.7. Across both I p and f G scans, some clear trends with Λ div are found for divertor filament sizes and velocities, and with target fall-off lengths of density and heat flux profiles at the outer target. This study provides important experimental insights to turbulent transport in the divertor also for comparison with self-consistent, turbulence simulations and extrapolation to future reactor conditions.

cross-field transport↗

DOE OSTI2020

In-situ Grazing-Incidence Wide-Angle Scattering Reveals Mechanisms for Phase Distribution and Disorientation in 2D Halide Perovskite Films

Two-dimensional (2D) hybrid halide perovskites with the formula (A') 2 (A) n-1 Pb n I 3n+1 have remarkable stability and promising efficiency in photovoltaic and optoelectronic devices, yet fundamental understanding of film formation, key to optimizing these devices, is lacking. In this study, in-situ grazing-incidence wide-angle X-ray scattering (GIWAXS) is used to monitor film formation during spin-coating. This elucidates the general film formation mechanism of 2D halide perovskites during one-step spin-coating. There are three stages of film formation: sol-gel, oriented 3D, and 2D. Three precursor phases form during the sol-gel stage and transform to perovskite, first giving a highly oriented 3D-like phase at the air/liquid interface followed by subsequent nucleations forming slightly less oriented 2D perovskite. Furthermore, heating before crystallization leads to fewer nucleations and faster removal of the precursors, improving orientation. This outlines the primary causes of phase distribution and perpendicular orientation in 2D perovskite films and paves the way for rationally designed film fabrication techniques.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Investigation of Drift Effects in UEDGE Simulations of NSTX-U Edge Plasma With Lithium Divertors

Lithium is a low-Z material, and lithium-based plasma-facing components (PFCs) are planned for the National Spherical Torus Experiment Upgrade (NSTX-U) to explore potential benefits for divertor power exhaust and core plasma management. NSTX-U is a medium-sized spherical tokamak with up to 12 MW of auxiliary heating, capable of generating reactor-relevant plasma conditions. This work presents boundary plasma simulations for NSTX-U with lithium PFCs using the UEDGE code, incorporating full magnetic and 𝐄 ×𝐁 drift physics. The simulations show that drifts strongly influence heat and particle transport: they enhance convective transport, broaden the scrape-off layer heat-flux width 𝜆 𝑞 , and reduce the anomalous heat diffusivity 𝜒 required to reproduce predicted SOL heat-flux width. 𝐄 ×𝐁 drifts provide poloidal transport, while ∇𝐵 (which includes both gradB and curvature) drifts provide radial heat and particle transport. Lithium transport is also affected by drifts, with lithium ions migrating from the outer divertor to the inner divertor through the private flux region (PFR) following the 𝐄 ×𝐁 drifts flow, lowering upstream impurity lithium densities. UEDGE is self-consistently coupled with the Wall-Li model to study plasma lithium PFC interactions depending on the local lithium sourcing based on local plasma conditions and lithium surface temperature. In these simulations, lithium evaporation shows a vapor-shielding effect that reduces divertor heat flux and increases radiative losses once surface temperatures exceed 450°C. This research work provides a first step toward self-consistent modeling of lithium PFCs in NSTX-U, demonstrating the impact of drift-driven plasma transport in SOL and divertor regions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Dynamic, hollow nanotubular networks with superadjustable pH-responsive and temperature resistant rheological characteristics

Recently, the interest in stimuli-responsive and adaptable materials has continuously grown in various fields and applications. For such responsive systems, different triggers, including pH, light, pressure, temperature, and electric field, have been utilized to control dynamics and assembly. Among these, pH is one of the most convenient, energy-efficient, and economic modalities. Besides, plenty of traditional materials have poor thermal and salt stability, limiting their applications. Herein, we report a new design of a pH-responsive viscoelastic supramolecular complex (VSC) based on commplexation of a new long-chain amino-amide and maleic acid. In this study, the system demonstrated a sol–gel-sol transition from pH 2 to 10, with the largest static viscosity occurring at pH 6 (~1000 Pa·s) and the smallest viscosity at pH 4 (~3.3 Pa·s), indicating ~ 300-fold control over the viscosity. For a given concentration, the static viscosity of VSC was about 15 times larger than that of CTAB/NaSal, a well-established dynamic viscoelastic system, and no pH-responsiveness was observed for the traditional system. In addition, the VSC demonstrated a superior temperature tolerance and lower temperature dependence. The potential of these intriguing dynamics viscoelastic systems was evaluated for hydraulic fracturing and enhanced oil recovery applications. Proppant settling velocity of DMAA/MA was 500 ~ 1000 times lower than that of CTAB/NaSal and common traditional polymers. Likewise, the oil recovery percentage could be significantly improved with the utilization of DMAA/MA compared to the CTAB/NaSal (86 % vs 52 %). Aside from applications in hydraulic fracturing and enhanced oil recovery, we anticipate that the intriguing rheological properties of this viscoelastic system can be beneficial for other chemical engineering applications including personal care products, cosmetics, lubricants, and biomedical gels.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Spectrally accelerated edge and scrape-off layer gyrokinetic turbulence simulations

This paper presents the first gyrokinetic (GK) simulations of edge and scrape-off layer (SOL) turbulence accelerated by a velocity-space spectral approach in the full-f GK code GENE-X. Building upon the original grid velocity-space discretization, we derive and implement a new spectral formulation and verify the numerical implementation using the method of manufactured solution. We conduct a series of spectral turbulence simulations focusing on the TCV-X21 reference case (Oliveira et al., 2022 [26]) and compare these results with previously validated grid simulations (Ulbl et al., 2023 [25]). The spectral approach reproduces the outboard midplane (OMP) profiles (density, temperature, and radial electric field), dominated by trapped electron mode (TEM) turbulence, with excellent agreement and significantly lower velocity-space resolution. As a consequence, the spectral approach reduces the computational cost (CPUh) by at least an order of magnitude, of approximately 50 for the TCV-X21 case. This enables high-fidelity GK simulations to be performed within a few days on modern CPU-based supercomputers for medium-sized devices and establishes GENE-X as a powerful tool for studying edge and SOL turbulence, moving towards reactor-relevant devices like ITER.

Gyrokinetic↗

DOE OSTI2022

Effect of particle size on thermodynamics and lithium ion transport in electrodes made of Ti 2 Nb 2 O 9 microparticles or nanoparticles

This study compares the charging mechanisms, thermodynamics, lithium ion transport, and operando isothermal calorimetry in lithium-ion battery electrodes made of Ti 2 Nb 2 O 9 microparticles or nanoparticles synthesized by solid-state or sol-gel methods, respectively. First, electrochemical testing showed that electrodes made of Ti 2 Nb 2 O 9 nanoparticles exhibited larger specific capacity, smaller polarization, and better capacity retention at large currents than those made of Ti 2 Nb 2 O 9 microparticles. Furthermore, potentiometric entropy measurements revealed that electrodes made of either Ti 2 Nb 2 O 9 microparticles or nanoparticles showed similar thermodynamics behavior governed by lithium intercalation in solid solution, as confirmed by in situ XRD measurements. However, electrodes made of Ti 2 Nb 2 O 9 nanoparticles featured smaller overpotential and faster lithium ion transport than those made of Ti 2 Nb 2 O 9 microparticles. In fact, operando isothermal calorimetry revealed smaller instantaneous and time-averaged irreversible heat generation rates at electrodes made of Ti 2 Nb 2 O 9 nanoparticles, highlighting their smaller resistive losses and larger electrical conductivity. Finally, the measured total heat generation over a charging/discharging cycle matched the measured net electrical energy loss. Overall, Ti 2 Nb 2 O 9 nanoparticles synthesized by the novel sol-gel method displayed excellent cycling performance and reduced heat generation as a fast-charging lithium-ion battery anode material. These features present major advantages for actual battery systems including larger energy and power densities, simpler thermal management, and enhanced safety.

25 ENERGY STORAGE↗

DOE OSTI2022

Annealing temperature variation and its influence on the self-cleaning properties of TiO 2 thin films

Titanium dioxide (TiO 2 ) is an important material in science and engineering because of its basic and synthetic properties. Nevertheless, there is a dearth of reports in the open literature focusing on its ability to self-clean under temperature changes. In this study, we used the spin coating technique to produce TiO 2 thin films to evaluate its self-cleaning ability after annealing at different temperatures. The TiO 2 sol was obtained through an endothermal sol-gel process, and the gel was coated on a glass substrate using a spin coater. The deposited films were then annealed at 400 °C, 600 °C, and 800 °C for 1 h. The influence of annealing temperature variation on the self-cleaning properties of the thin film was characterized using X-ray diffraction, scanning electron microscope; Fourier transformed infrared spectrometric analysis and UV-vis spectrophotometer. A test to ascertain self-cleaning was conducted using the degradation of methylene blue, and the different films were tested for durability. The durability test confirmed the connection between solid coating and substrate at all annealing temperatures. Thin films annealed at 600 °C revealed the best self-cleaning properties. The morphological analysis revealed snowflake shapes uniformly distributed over the substrate at 400 °C, and agglomeration improved as the annealing temperature increased. Structural analysis showed an increase in crystallinity with an increase in annealing temperature for both rutile and anatase phases. At three different temperatures, the chemical bond and the absorption band pattern followed the same path, although the peak intensity declined with temperature rise. Finally, the optical bandgap of the thin coated TiO 2 declined from 3.39 eV to 3.20 eV as the binding temperature increased from 400 to 800 °C.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Origin and composition of three heterolithic boulder- and cobble-bearing deposits overlying the Murray and Stimson formations, Gale Crater, Mars

Heterolithic, boulder-containing, pebble-strewn surfaces occur along the lower slopes of Aeolis Mons (“Mt. Sharp”) in Gale crater, Mars. They were observed in HiRISE images acquired from orbit prior to the landing of the Curiosity rover. The rover was used to investigate three of these units named Blackfoot, Brandberg, and Bimbe between sols 1099 and 1410. These unconsolidated units overlie the lower Murray formation that forms the base of Mt. Sharp, and consist of pebbles, cobbles and boulders. Blackfoot also overlies portions of the Stimson formation, which consists of eolian sandstone that is understood to significantly postdate the dominantly lacustrine deposition of the Murray formation. Blackfoot is elliptical in shape (62 x 26 m), while Brandberg is nearly circular (50 x 55 m), and Bimbe is irregular in shape, covering about ten times the area of the other two. The largest boulders are 1.5–2.5 m in size and are interpreted to be sandstones. As seen from orbit, some boulders are light-toned and others are dark-toned. Rover-based observations show that both have the same gray appearance from the ground and their apparently different albedos in orbital observations result from relatively flat skyfacing surfaces. Chemical observations show that two clasts of fine sandstone at Bimbe have similar compositions and morphologies to nine ChemCam targets observed early in the mission, near Yellowknife Bay, including the Bathurst Inlet outcrop, and to at least one target (Pyramid Hills, Sol 692) and possibly a cap rock unit just north of Hidden Valley, locations that are several kilometers apart in distance and tens of meters in elevation. These findings may suggest the earlier existence of draping strata, like the Stimson formation, that would have overlain the current surface from Bimbe to Yellowknife Bay. Compositionally these extinct strata could be related to the Siccar Point group to which the Stimson formation belongs.

58 GEOSCIENCES↗

DOE OSTI2022

Modeling the effect of nitrogen recycling on the erosion and leakage of tungsten impurities from the SAS-VW divertor in DIII-D during nitrogen gas injection

The new SAS-VW divertor in DIII-D has tungsten-coated components to enable the study of tungsten erosion and leakage from a closed, slot-like divertor. A proposed method of actively managing the tungsten impurities is to inject low-Z impurities, such as nitrogen, into the Scrape-off-Layer (SOL) to modify the conditions in the plasma boundary and in turn manipulate both the erosion and subsequent transport of tungsten. Nitrogen injection from the SOL crown has been modeled using SOLPS-ITER to calculate the background plasma including the intrinsic carbon and the injected nitrogen impurities, and subsequently DIVIMP has been used to calculate the tungsten erosion and transport on top of the background plasma solution. This workflow has been used to model scenarios at a variety of nitrogen injection rates with different assumptions about the nitrogen recycling at the target. In the scenario modeled here, an optimal nitrogen injection rate around 3-4 x 10 20 N/s is found to reduce the amount of tungsten reaching the core by a factor of about 2.4. However, when the nitrogen recycling rate at the divertor targets is high, the nitrogen redistributes within the slot leading to increased tungsten sputtering, and the range of injection rates resulting in tungsten mitigation becomes narrower.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Investigating the effect of B T direction on W source-to-core pathways during the SAS-VW campaign on DIII-D

Experiments using the V-shaped closed slot tungsten (W) coated SAS-VW divertor in DIII-D studied the effects of the BT direction on core contamination of eroded tungsten from a closed slot divertor configuration. Core W content is inferred using soft-X ray tomography (SXR) and vacuum ultraviolet spectroscopy (SPRED), while W divertor erosion is inferred from visible spectroscopy of W emission (400.9 nm) measured by in-slot filterscopes (filtered photo-multipliers). Post-mortem analysis from the campaign discovered tile misalignment leading to suspected pronounced leading-edge erosion in the unfavorable BT direction (ion B ⃗×∇B ⃗ drift away from divertor) likely not captured by diagnostics. However, empirical findings show up to ~2-3x larger core contamination in the favorable BT direction even considering no additional W erosion from leading edges. A “source-to-core efficiency factor” is derived to estimate the effects of leading-edge erosion and compare W contamination for two pairs of H-mode discharges in opposite BT directions. While having differing absolute parameters, similar core impurity density gradients suggest comparable core impurity transport. These results show that favorable BT may have stronger source-to-core pathways for W impurities sourced from the outer divertor region. Possible explanations could include the effects of E ⃗×B ⃗ drifts on W transport in the scrape-off-layer (SOL) as well as previously determined fast SOL inner target directed flows in favorable BT.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Data-Driven Recommendation of Optimal Tuning Scheme for Range-Separated Hybrid Functionals in Solution-Phase UV/Vis Absorption Energy Prediction

Time-dependent density functional theory (TDDFT) combined with range-separated hybrid (RSH) functionals and a tuned range-separation parameter γ offers a computationally economical approach for high-throughput excited- state property predictions. The γ-tuning procedure in the gas phase is well established. However, no agreement on the best γ- tuning procedure has been made when considering the solvent effect with implicit solvent models like the polarizable continuum model (PCM). To answer that question, this study created a diverse dataset with 937 molecules with experimental solutionphase UV/vis absorption spectra. Three γ-tuning methods, the gasphase γ-tuning (GPγT), the partial vertical γ-tuning (PVγT), and the strict vertical γ-tuning (SVγT), were evaluated for the ωPBEh functional over the entire dataset. Additional benchmarks are done for the optimally tuned screened range-separated hybrid combined with the PCM approach (SRSH-PCM) and the solvation-mediated tuning procedure (sol-med-OT). Our findings revealed that the optimal γ-values obtained by the PVγT and the SVγT are significantly smaller than the GPγT. This trend holds consistently across all molecules in our dataset, and we explained the origin of this phenomenon. TDDFT calculations with PVγTand SVγT-tuned γ-values and default global Fock exchange fraction achieve superior performance compared to those using GPγTtuned or default γ and slightly outperform SRSH-PCM and sol-med-OT with similar or lesser computational cost. Furthermore, we found that the smaller γ-values from SVγT captured the expected 1/(εR) asymptotic behavior in the solution phase, resulting in accurate prediction of solution-phase CT excitations, consistent with the screened asymptote behavior encoded in SRSH-PCM. These results show that SVγT is the best scheme for high-throughput UV/vis absorption spectrum calculations using the ωPBEh functional from a data-driven perspective.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗