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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

Importance of a Priori Vertical Ozone Profiles for TEMPO Air Quality Retrievals

Ozone (O3) is a toxic pollutant which plays a major role in air quality. Typically, monitoring of surface air quality and O3 mixing ratios is conducted using in situ measurement networks. This is partially due to high-quality information related to air quality being limited from space-borne platforms due to coarse spatial resolution, limited temporal frequency, and minimal sensitivity to lower tropospheric and surface-level O3. The Tropospheric Emissions: Monitoring of Pollution (TEMPO) satellite is designed to address the limitations of current space-based platforms and to improve our ability to monitor North American air quality. TEMPO will provide hourly data of total column and vertical profiles of O3 with high spatial resolution to be used as a near-real-time air quality product. TEMPO O3 retrievals will apply the Smithsonian Astrophysical Observatory profile algorithm developed based on work from GOME (Global Ozone Monitoring Experiment), GOME-2, and OMI (Ozone Monitoring Instrument). This algorithm is suggested to use a priori O3 profile information from a climatological data-base developed from long-term ozone-sonde measurements (tropopause-based (TB-Clim) O3 climatology). This study evaluates the TB-Clim dataset and model simulated O3 profiles, which could potentially serve as a priori O3 profile information in TEMPO retrievals, from near-real-time data assimilation model products (NASA GMAO's (Global Modeling and Assimilation Office) operational GEOS-5 (Goddard Earth Observing System, Version 5) FP (Forecast Products) model and reanalysis data from MERRA2 (Modern-Era Retrospective analysis for Research and Applications, Version 2)) and a full chemical transport model (CTM), GEOS-Chem. In this study, vertical profile products are evaluated with surface (0-2 kilometers) and tropospheric (0-10 kilometers) TOLNet (Tropospheric Ozone Lidar Network) observations and the theoretical impact of individual a priori profile sources on the accuracy of TEMPO O3 retrievals in the troposphere and at the surface are presented. Results indicate that while the TB-Clim climatological dataset can replicate seasonally-averaged tropospheric O3 profiles, model-simulated profiles from a full CTM resulted in more accurate tropospheric and surface-level O3 retrievals from TEMPO when compared to hourly and daily-averaged TOLNet observations. Furthermore, it is shown that when large surface O3 mixing ratios are observed, TEMPO retrieval values at the surface are most accurate when applying CTM a priori profile information compared to all other data products.

Priori↗
NASA NTRS2018

A Summary of the NASA Design Environment for Novel Vertical Lift Vehicles (DELIVER) Project

The number of new markets and use cases being developed for vertical take-off and landing vehicles continues to explode, including the highly publicized urban air taxi and package deliver applications. There is an equally exploding variety of novel vehicle configurations and sizes that are being proposed to fill these new market applications. The challenge for vehicle designers is that there is currently no easy and consistent way to go from a compelling mission or use case to a vehicle that is best configured and sized for the particular mission. This is because the availability of accurate and validated conceptual design tools for these novel types and sizes of vehicles have not kept pace with the new markets and vehicles themselves. The Design Environment for Novel Vertical Lift Vehicles (DELIVER) project was formulated to address this vehicle design challenge by demonstrating the use of current conceptual design tools, that have been used for decades to design and size conventional rotorcraft, applied to these novel vehicle types, configurations and sizes. In addition to demonstrating the applicability of current design and sizing tools to novel vehicle configurations and sizes, DELIVER also demonstrated the addition of key transformational technologies of noise, autonomy, and hybrid-electric and all-electric propulsion into the vehicle conceptual design process. Noise is key for community acceptance, autonomy and the need to operate autonomously are key for efficient, reliable and safe operations, and electrification of the propulsion system is a key enabler for these new vehicle types and sizes. This paper provides a summary of the DELIVER project and shows the applicability of current conceptual design and sizing tools novel vehicle configurations and sizes that are being proposed for urban air taxi and package delivery type applications.

Design Environment↗
NASA NTRSDate not supplied

More / All Electric Vertical Take-Off and Landing (VTOL) Vehicle Sensitivities to Propulsion and Power Performance

Battery power and energy density are important parameters for the emerging concepts for more / all-electric vehicles. Electric propulsion and power system performance is also important. To better understand how electric propulsion and power systems component performance influences overall vehicle design, a sensitivity assessment was performed noting changes in vehicle gross weight and energy usage. Updated versions of the Revolutionary Vertical lift Technology (RVLT) Project vertical take-off and landing (VTOL) urban air mobility (UAM) reference vehicles and missions were used. NASA electric vehicle studies are discussed which were used to help select the range of electric propulsion and power system performance parameters used in this assessment. Thermal management systems (TMS) considerations are also important; new and innovative power management and distribution systems can reduce electric system weight and losses, reducing thermal management constraints often imposed by electric systems modest maximum use temperatures. Vehicles with higher disk loadings (smaller rotors) require higher power levels per unit weight for VTOL operations, which make them more sensitive to electric system weights and efficiencies. Battery, all-electric vehicles show different sensitivities to component performance than turboelectric or hybrids systems. Battery, all-electric propulsion systems may increase vehicle weight and size, but still results in lower mission energy usage than their hydrocarbon-fueled versions. Significant vehicle weight growth to electric propulsion and power system power-to-weight reductions also occurs at different levels among the various concepts. From these results, one can more readily identify required component performance levels, potential component choices or, research and development paths.

electric propulsion systems (aircraft) mission ana↗
NASA NTRSDate not supplied

Evaluation of Heave Disturbance Rejection and Control Response Criteria on the Handling Qualities Evaluation of Urban Air Mobility (UAM) eVTOL Quadrotors Using the Vertical Motion Simulator

The first piloted handling qualities study of an urban air mobility (UAM) vehicle leveraging the Vertical Motion Simulator (VMS) at NASA Ames Research Center was conducted in Spring 2021. The VMS provides a unique capability to reduce risk by assessing and iterating control designs. Minimal sources currently exist to provide performance and handling qualities data for large, rotor speed-controlled vehicles outside of the software environment. The study compares multiple handling qualities performance configurations for rotor speed and blade pitch-controlled variants of a six-passenger quadrotor conceptual design model developed by the NASA Revolutionary Vertical Lift Technology (RVLT) Project. Additionally, both ADS-33 and a tailored set of performance standards (notionally representing the agility required of a UAM mission) are examined under conditions with and without light turbulence. Preliminary results did show significant variation in ratings based on the set of standards utilized, controller tuning to either Level 1 or boundary Level 1/ Level 2 conditions, and presence or lack of turbulence. A custom approach and landing maneuver was also designed to bring these evaluation tasks together in a more comprehensive application.

Handling Qualities↗
NASA NTRS2022

Southern Ocean Solar Reflection Biases in Cmip6 Models Linked to Cloud Phase and Vertical Structure Representations

Over the Southern Ocean (SO, 40˚S-70˚S), climate models have consistently underestimated solar reflection. Here we evaluate the relationship between cloud profiles, cloud phase and radiation over the SO in Coupled Model Intercomparison Project Phase 6 (CMIP6) models against Clouds and the Earth's Radiant Energy System (CERES) and Cloud-Aerosol Lidar and Infrared Pathfinder Satellite Observations (CALIPSO). We find that the lack of solar reflection is slightly improved in CMIP6 models compared to CMIP5’s, attributable to a better representation of cloud fraction and phase. We show that clouds have a different vertical structure and radiative effect south and north of where the 0˚C isotherm meets the surface (~55˚S). Although the models capture the greater vertical extent of clouds south of 55˚S, they fail to reproduce the observed increase in solar reflection, which we pinpoint to cloud phase biases. Increasing CMIP6 supercooled liquid cloud opacity should help reduce their persistent SW biases.

Southern Ocean↗
NASA NTRS2024

Revolutionary Vertical Lift Technology Lift + Cruise Concept Vehicle Powertrain Dynamic Model

The Lift + Cruise (L+C) is one of several Revolutionary Vertical Lift Technology (RVLT) concept aircraft identified by NASA to investigate Urban Air Mobility (UAM) requirements. This six-passenger vehicle has a conventional tube-and-wing configuration, but with eight lift rotors (four on each wing) and a pusher rotor on the tail. This arrangement allows it to take off and land vertically as well as fly like an airplane. This report presents a novel dynamic model of the L+C powertrain built using the Toolbox for the Modeling and Analysis of Thermodynamic Systems (T-MATS) and the Electrical Modeling and Thermal Analysis Toolbox (EMTAT), both of which are NASA-developed toolboxes, and together are capable of modeling hybrid-electric powertrain architectures. This research effort models the complex behavior of the powertrain at the mechanical timescale (15 to 20 ms). The model consists of a turboshaft engine, generator, direct current bus, energy storage management system, gearboxes, and electric propulsor systems coupled together to create a dynamic model that mimics the operation of the multidomain powertrain. Two control algorithms, designed to equalize the power consumed to the power produced, are compared to assess their practicality: (1) independent proportional-integral (PI) control and (2) linear quadratic integral regulator (LQIR) control. Simulation results highlight the key features present in the model and demonstrate its operation under the two control schemes.

revolutionary vertical lift technology↗
NASA NTRS2024

Increasing Contribution of the Atmospheric Vertical Motion to Precipitation in a Warming Climate

Global warming already influences precipitation, with more intense precipitation in many locations. Although the ‘wet-get-wetter, dry-get-drier’ tendency in mean precipitation holds in many locations, the situations for precipitation extremes are more complex, due to changes in dynamic and thermodynamic influences on atmospheric moisture distributions. Here, we build a dynamically interactive atmospheric moisture model for the present (2006–2025) and the future climate (2081–2100), using outputs from coupled ocean-atmosphere general circulation models. We find that the dynamic process of vertical advection of moisture dominates the same-day precipitation, while the smaller impact of the thermodynamic process provides available moisture for several days. As climate warms, we find that the dynamical-induced precipitation more completely exhausts the vertically-integrated moisture and the distribution of the dynamic process’s impact on precipitation exhibits a greater spread in the warmer future. The dynamical process is primarily responsible for more extreme heavy precipitation as climate warms, at all latitudes.

Climate and Earth system modelling↗
NASA NTRS2025

A Summary of Results from Vertical Drop Testing of Hybrid III and WIAMan ATDs

With the development and maturation of the Urban Air Mobility (UAM) market, many new types of electric vertical take-off and landing (eVTOL) vehicles will be flying in the national airspace carrying goods, people or conducting operations for a variety of missions. These types of vehicles are unlike current aircraft due to their novel design and operational profile. Several considerations must be examined in areas including noise, comfort and safety in order for these vehicles to be utilized and accepted into the current airspace system. Researchers at NASA Langley Research Center (LaRC) have conducted sub-scale and full-scale tests on representative eVTOL airframes and seats under a variety of dynamic impact conditions. These tests were conducted to generate data necessary to inform the development of standards in the areas specific to crashworthiness of eVTOL vehicle systems and safety. The data in this report relates to occupant responses obtained during a test campaign utilizing various makes, models, and sizes of Anthropomorphic Test Devices (ATD’s, a.k.a. crash test dummies) undergoing vertical impacts in a variety of seats. The data is intended to provide occupant behavior response and injury metrics for several anticipated impact scenarios that may occur in eVTOL operations. This report will present test data highlighting the effects of several variables on the test results. Discussions on the ATD sizes, along with comparisons between different ATD makes and types will be included. The performance of an in-house developed energy absorbing seat will be detailed, and discussions pertaining to the applicability in various loading conditions will be presented. Finally, a discussion as to the applicability of the tested results to eVTOL full-scale conditions will be included.

Dynamic Drop Testing↗
DOE OSTI2023

Tunable Magnetic and Optical Anisotropy in ZrO 2 ‐Co Vertically Aligned Nanocomposites

Abstract Metamaterials have gained great research interest in recent years owing to their potential for property tunability, multifunctionality, and property coupling. As a new group of self‐assembled thin films, vertically aligned nanocomposite (VAN)‐based hybrid metamaterials have been demonstrated with significant anisotropic physical properties and a broad range of property tailorability, such as optical anisotropy, magnetic anisotropy, hyperbolic dispersion, and enhanced second harmonic generation properties. Herein, self‐assembled ZrO 2 ‐Co nanocomposite films, with high epitaxial quality and ultra‐fine vertically aligned Co nanopillars (with an average diameter of ≈2 nm) embedded in a ZrO 2 matrix, are fabricated using a pulsed laser deposition (PLD) method. The Co pillar density can be effectively tuned by varying the Co concentration in the target, which results in tunable optical properties and magnetic properties. Specifically, a high saturation magnetization of 100 emu cm −3 , strong out‐of‐plane magnetic anisotropy and tailorable magnetization properties are achieved via tuning the Co nanopillar density. Coupled with hyperbolic dispersion of dielectric constant from 950 to 1500 nm in wavelength, plasmonic Co metal nanopillars, and the unique dielectric ZrO 2 matrix, this new nanoscale hybrid metamaterial shows great potential for future integrated optical and magnetic device designs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Battery Electrolyte Design for Electric Vertical Takeoff and Landing (eVTOL) Platforms

Here, the development of robust and high-performance battery systems is crucial for the advancement of Electric Vertical Takeoff and Landing (eVTOL) vehicles for urban air mobility. This study evaluates the performance of different lithium-ion battery chemistries under Electric Vertical Takeoff and Landing (eVTOL) load profiles. The actual flight data coupled with physical models is used to create discharge profiles for testing on developed lithium-ion cells for eVTOLs. The performance of a standard liquid electrolyte (1.2 M LiPF 6 in EC:EMC), labeled Gen-2, is benchmarked and compared with a fast-charging electrolyte (1.2 M LiFSI in EC:EMC), labeled XFC. Cell analysis involves the use of various techniques, such as impedance spectroscopy, polarization curves, and capacity retention measurements. Capacity retention is stable for both systems over 500 cycles, but unique discharge capacity trends are observed for different mission segments. During the initial takeoff hover stages, Gen-2 electrolytes experience substantial voltage fade, while XFC electrolytes maintain consistent behavior. In general, the Gen-2 electrolyte demonstrated lower discharge overpotentials and higher decay during cycling compared to the XFC electrolyte. This work highlights the complexity of eVTOL battery behavior and provides insights into battery system design, contributing to the advancement of battery energy storage solutions for urban air mobility.

25 ENERGY STORAGE↗
DOE OSTI2021

Search for exotic decays of the Higgs boson into long-lived particles in pp collisions at $\sqrt{s}$ = 13 TeV using displaced vertices in the ATLAS inner detector

A novel search for exotic decays of the Higgs boson into pairs of long-lived neutral particles, each decaying into a bottom quark pair, is performed using 139 fb -1 of $\sqrt{s}$ = 13 TeV proton-proton collision data collected with the ATLAS detector at the LHC. Events consistent with the production of a Higgs boson in association with a leptonically decaying Z boson are analysed. Long-lived particle (LLP) decays are reconstructed from inner-detector tracks as displaced vertices with high mass and track multiplicity relative to Standard Model processes. The analysis selection requires the presence of at least two displaced vertices, effectively suppressing Standard Model backgrounds. The residual background contribution is estimated using a data-driven technique. No excess over Standard Model predictions is observed, and upper limits are set on the branching ratio of the Higgs boson to LLPs. Branching ratios above 10% are excluded at 95% confidence level for LLP mean proper lifetimes cτ as small as 4 mm and as large as 100 mm. For LLP masses below 40 GeV, these results represent the most stringent constraint in this lifetime regime.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Investigation on cloud vertical structures based on Ka-band cloud radar observations at Wuhan in Central China

Based on vertically pointing observations of Ka-band frequency-modulated continuous millimeter wave cloud radar (MMCR) in 2020, we investigate cloud vertical structures at Wuhan in central China. Case comparison indicates that the cloud top locations in the MMCR observation are largely consistent with those in satellite data. The precipitation has the occurrence frequency of 9.5% over the year, with the maximum value of 16.3% in July and the submaximal value of 14.7% in January, showing the significant influences of monsoons on precipitation at Wuhan. As the humid, cloudy and rainy climate, the probability of precipitation and non-precipitation clouds increases gradually from 53.9% in January to a large value of 71.5% in July. The non-precipitation clouds have the probability of 44.5% in the year, with two prominent peaks at the reflectivities of -35 to -30 dBZ around 12 km in summer and - 37– -32 dBZ around 10 km in spring. The cloud top can reach the heights of 14.49, 16.62, 13.38 and 11.73 km from spring to winter, respectively. The monthly mean cloud layer thickness is the largest (2.18 km) in May and September, and the smallest (1.36 km) in November. The seasonally averaged base and top heights and thickness of clouds have small diurnal variations. The high cloud is predominant in the warm months from May to September, and in the other cool months, the middle cloud has the most fraction. The quantitative investigation of clouds is helpful in improving the cloud parameterization in climate models.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

3D modelling of MHD mixed convection flow in a vertical duct with transverse magnetic field and volumetric or surface heating

Understanding phenomena associated with the multiple effects/interactions of the fusion nuclear environment on liquid metal flow is required to correctly design liquid metal (LM) blankets for fusion facilities. These effects are investigated in the present work by numerically simulating 3D LM MHD flow. The simulated geometry consists of a straight, vertical duct which runs perpendicular to a strong, fringing applied magnetic field. There is also a region of applied heating as the primary goal is to explore buoyancy effects in MHD duct flows. Results are presented for both buoyancy assisted (upwards) and buoyancy opposed (downwards) flows in conducting and insulating ducts for a range of Hartmann numbers (Ha) up to 100, Reynolds numbers (Re) from 10 3 to 10 4 and Grashof (Gr) numbers from 10 7 to 10 8 . While increasing Gr or decreasing Re increases buoyancy effects, increasing Ha was shown to increase maximum temperature through turbulence reduction. The extent to which the MHD mixed convection flows are quasi-2D is analyzed and buoyant effects, in competition with electromagnetic forces, are shown to bring about 3D flow features not seen in purely MHD flows. Volumetric nuclear heating with steep gradients is applied to the vertical MHD flows for comparison to flows with surface heating only. Finally, surface heating generates stronger buoyancy effects than volumetric heating of the same total power; however, many of the same phenomena occur. Therefore, surface heating, the only option for lab experiments, can provide indication of the effects of volumetric heating in MHD flows.

42 ENGINEERING↗
DOE OSTI2023

Distributed approximate minimal Steiner trees with millions of seed vertices on billion-edge graphs

In this report, we present a parallel 2-approximation Steiner minimal tree algorithm and its MPI-based distributed implementation. In place of expensive distance computations between all pairs of seed vertices, the solution we employ exploits a cheaper Voronoi cell computation. Our design leverages asynchronous processing and message prioritization to accelerate convergence of distance computations, and harnesses vertex and edge centric processing to offer fast time-to-solution. We demonstrate scalability and performance using real-world graphs with up to 128 billion edges and 512 compute nodes, and show the ability to find Steiner trees with up to one million seed vertices. Using 12 data instances, we present comparison with the state-of-the-art exact solver, SCIP-Jack, and two sequential 2-approximate algorithms. We empirically show that, on average, the total distance of the Steiner tree identified by our solution is 1.1290 times greater than the Steiner minimal tree – well within the theoretical approximation bound of 2.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Linking microstructure to creep behavior in vertically and horizontally built LPBF Haynes 282 compared with wrought material via θ -projection

Laser Powder Bed Fusion (LPBF) has emerged as a promising route for fabricating intricate geometries in high-performance alloys. Haynes 282 (H282) is a strong candidate for applications such as heat exchangers or engines due to its excellent creep strength and thermal stability; however, the long-term creep behavior of LPBF-processed H282 remains poorly understood. In this study, the θ -projection method is used to analyze and extrapolate the creep behavior of vertically built LPBF, horizontally built LPBF, compared to wrought H282 tested at 816 °C. Vertically built LPBF H282 exhibits the lowest minimum creep rate (MCR), while the horizontally built condition shows a higher MCR comparable to that of wrought H282. Despite these differences, both LPBF conditions exhibit significantly shorter rupture life and reduced rupture strain than the wrought material, with the most severe degradation observed in the horizontal builds, consistent with an earlier onset of tertiary creep and accelerated strain-rate evolution. Microstructural characterization reveals that both LPBF and wrought H282 exhibit abundant twin-related boundary character; however, their grain boundary topologies differ markedly. The wrought alloy contains a higher fraction of low-angle grain boundaries and continuous twin lamellae, whereas the LPBF microstructure is characterized by a suppressed low-angle boundary population and fragmented twin-related boundaries embedded within irregular high-angle grain boundary networks. Fractographic analysis further reveals predominantly intergranular cracking in LPBF H282, accompanied by grain-boundary-decorated carbides, Al 2 O 3 inclusions, and high-aspect-ratio pores. These results demonstrate that grain boundary topology, rather than minimum creep rate alone, plays a critical role in governing creep damage accumulation and rupture behavior in LPBF and wrought H282.

Creep↗
DOE OSTI2020

Radiative heat transfer in FLiBe molten salt participating medium in a vertical heated tube under forced and mixed convection laminar flows

The contribution of radiative heat transfer (RHT) to convective heat transfer in a heated vertical pipe with laminar flow and constant wall temperature, for FLiBe molten salt, is investigated computationally. The combined effects of conduction in the fluid, forced convection, buoyancy, temperature-dependent physical properties, and thermal radiation are investigated. The P1 approximation is employed in the discretization of the Radiative Transfer Equation (RTE). The COMSOL Multiphysics software is used to generate the numerical solutions. The theoretical analysis developed here demonstrates that only for intermediate values of the optical thickness, i.e. τ D ~ O 1 , the participating media effects are expected to be important. This analysis is confirmed computationally and a value of τ D ≈ 4 is shown to lead to the highest increase in overall heat transfer behavior. Under forced convection, the Nusselt ratio N u total / N u no - rad reaches a peak value of 1.76 at τ D = 4 and z/D = 200 , and is less than 1.1 for τ D < 0 . 1 and τ D > 60 . Under aiding-flow mixed convection, N u total / N u no - rad reaches a peak of 1.34 at τ D = 4 . 2 and is less than 1.1 for τ D < 0 . 4 and τ D > 36 . Under opposing-flow mixed convection, Nu total / Nu no - rad reaches a peak of 1.81 at τ D = 4 . 2 and is less than 1.1 for τ D < 0 . 2 and τ D > 50 . RHT effects on the overall heat transfer are most pronounced in opposing mixed convection, where N u total / N u no - rad is 2.26 observed at z/D = 50 . The sensitivity to wall emissivity is evaluated; in forced convection, the peak N u total / N u no - rad is 1.66 at ε = 0 (reflective wall) and 2.04 at ε = 1 (absorptive wall). Finally, the sensitivity to pipe diameter is also discussed. Overall, for a vertical heated tube, radiative heat transfer effects lead to enhancement of heat transfer by as high as a factor of two, and they depend on the optical thickness of the flow, mixed convection environment ( Gr / R e 2 and direction of flow relative to the gravitational force), surface emissivity, and entrance effects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Near-wake dynamics of a vertical-axis turbine

Cross-flow, or vertical-axis, turbines are a promising technology for capturing kinetic energy in wind or flowing water and their inherently unsteady fluid mechanics present unique opportunities for control optimization of individual rotors or arrays. To explore the potential for beneficial interactions between turbines in an array, as well as to characterize important cycle-to-cycle variations, coherent structures in the wake of a single two-bladed cross-flow turbine are examined using planar stereo particle image velocimetry in a water channel experiment. There are three main objectives in the present work. First, the mean wake structure of this high chord-to-radius ratio rotor is described, compared with previous studies, and a simple explanation for observed wake deflection is presented. Second, the unsteady flow is then analysed via the triple decomposition, with the periodic component extracted using a combination of traditional techniques and a novel implementation of the optimized dynamic mode decomposition. The latter method is shown to outperform conditional averaging and Fourier methods, as well as uncover frequencies suggesting a transition to bluff-body shedding in the far wake. Third, vorticity and finite-time Lyapunov exponents are then employed to further analyse the oscillatory wake component. Vortex streets on both sides of the wake are identified, and their formation mechanisms and effects on the mean flow are discussed. Strong axial (vertical) flow is observed in vortical structures shed on the retreating side of the rotor where the blades travel downstream. Time-resolved tracking of these vortices is performed, which demonstrates that vortex trajectories have significant rotation-to-rotation variation within one diameter downstream. This variability suggests it would be challenging to harness or avoid such structures at greater downstream distances.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Linearized Pair-Density Functional Theory for Vertical Excitation Energies

Multiconfiguration pair-density functional theory (MC-PDFT) is a computationally efficient method that computes the energies of electronic states in a state specific or state average framework via an on-top functional. However, MC-PDFT does not include state interaction among these states since the final energies do not come from the diagonalization of an effective model-space Hamiltonian. Recently, multistate extensions such as linearized PDFT (L-PDFT) have been developed to accurately model the potentials near conical intersections and avoided crossings. However, there has not been any systematic study evaluating their performance for predicting vertical excitations at the equilibrium geometry of a molecule, when the excited states are generally well separated. In this paper, we report the performance of L-PDFT on the extensive QUESTDB data set of vertical excitations using a database of automatically selected active spaces. We show that L-PDFT performs well on all these excitations and successfully reproduces the performance of MC-PDFT. These results further demonstrate the potential of L-PDFT, as its scaling is constant with the number of states included in the state-average manifold, whereas MC-PDFT scales linearly in this regard.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗