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

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At least 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Investigation of long-term light stability of negative charge injected into oxide-nitride-oxide passivation stack of crystalline silicon solar cells

A negatively charged oxide-nitride-oxide stack for field-effect passivation of crystalline silicon solar cells is discussed. The negative charge was injected into the stack by a plasma charge injection technology. Charge stability was studied by exposing samples to AM1.5 simulation visible light and full-spectrum light at temperatures ranging from 55 to 78 °C for up to 300 h. Charge injection and loss were quantified based on shifts in the flatband voltage of capacitance–voltage curves measured with a mercury probe. The most probable mechanism of charge loss was found to be diffusion of negative charged hydrogen atoms through nitride and bottom oxide. The optimum recipe for each layer of the stack was investigated to minimize the loss of injected charge. The flatband voltage decay of the optimized stack was found to fit a power-law trend, suggesting the dispersive transport of hydrogen atoms with a dispersion parameter of ~0.06–0.07. The optimized stack is projected to maintain a negative charge density of about 3.6 × 10 12 cm –2 or more after 25 years of field operation in an environment such as Arizona, which would be sufficient for field-effect passivation under one-sun illumination. Furthermore, the high stability of the negative injected charge makes the plasma charging technology a safer and lower cost alternative to Al 2 O 3 -passivation technology commonly used to passivate p-type surfaces.

14 SOLAR ENERGY↗
NASA NTRS1974

An evaluation of the ERTS data collection system as a potential operational tool

The Earth Resources Technology Satellite Data Collection System has been shown to be, from the users vantage point, a reliable and simple system for collecting data from U.S. Geological Survey operational field instrumentation. It is technically feasible to expand the ERTS system into an operational polar-orbiting data collection system to gather data from the Geological Survey's Hydrologic Data Network. This could permit more efficient internal management of the Network, and could enable the Geological Survey to make data available to cooperating agencies in near-real time. The Geological Survey is conducting an analysis of the costs and benefits of satellite data-relay systems.

Paulson, R. W.↗
NASA NTRS2006

Overview of the Convection and Moisture Experiment (CAMEX)

This paper presents an overview of the Convection and Moisture Experiment (CAMEX), including the field operations, aircraft platforms and missions, instrumentation, and data acquired during 1998 and 2001 field campaigns. A total of eight tropical storms and hurricanes were investigated during the CAMEX field campaigns including Bonnie, Danielle, Earl, and Georges during 1998 and Chantal, Erin, Gabrielle, and Humberto during 2001. Most of these storms were sampled with aircraft over the open ocean, but Hurricanes Bonnie (1998), Georges (1998), and Gabrielle (2001) also provided opportunities to monitor landfalling impacts. A few of the storms were sampled on multiple occasions during a course of several days. Most notable of these was Hurricane Humberto, which was sampled on three consecutive days during a cycle of both increasing and decreasing intensity change. Information collected for each of the eight CAMEX tropical storms as well as the Tropical Rainfall Measuring Mission validation activities are accessible via the CAMEX Web site and archived at the National Aeronautics and Space Administration Marshall Space Flight Center.

Kakar, Ramesh↗
DOE OSTI2017

Design Studies and Optimization of High-Field Nb$_3$Sn Dipole Magnets for a Future Very High Energy PP Collider

High filed accelerator magnets with operating fields of 15-16 T based on the $Nb_3Sn$ superconductor are being considered for the LHC energy upgrade or a future Very High Energy pp Collider. Magnet design studies are being conducted in the U.S., Europe and Asia to explore the limits of the $Nb_3Sn$ accelerator magnet technology while optimizing the magnet design and performance parame-ters, and reducing magnet cost. The first results of these studies performed at Fermilab in the framework of the US-MDP are reported in this paper.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Cryogenic operation of planar ultrananocrystalline diamond field emission source in SRF injector

Here, we report a demonstration of electron beam generation in a superconducting radio frequency (SRF) Teraelectronvolt Energy Superconducting Linear Accelerator 1.3 GHz gun equipped with a field emission cathode and operated at 2 K. The cathode is a submicrometer film of nitrogen-incorporated ultrananocrystalline diamond [(N)UNCD] deposited atop a Nb RRR300 cathode plug that is 4 mm in diameter. Measurements of the output current showed that it increased exponentially as a function of the gun gradient. Our results demonstrate a feasible path toward simplified fully cryogenic SRF injector technology. At a maximal gradient of 0.9 MV/m, a current density of 22 μA/cm2 was obtained [calculated as a 2.75 μA current over the total cathode surface area of π(2 mm)2]. One important finding is that the electron emitter made of (N)UNCD, a material long been known as a highly efficient field emission material, demonstrated a record low turn-on gradient of 0.6 MV/m. A hypothesis explaining this behavior is proposed.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Multi‐fidelity digital twin structural model for a sub‐scale downwind wind turbine rotor blade

Abstract This paper presents the development of a multi‐fidelity digital twin structural model (virtual model) of an as‐built wind turbine blade. The goal is to develop and demonstrate an approach to produce an accurate and detailed model of the as‐built blade for use in verifying the performance of the operating two‐bladed, downwind rotor. The digital twin model development methodology, presented herein, involves a novel calibration process to integrate a wide range of information including design specifications, manufacturing information, and structural testing data (modal and static) to produce a multi‐fidelity digital twin structural model: a detailed high‐fidelity model (i.e., 3D finite element analysis [FEA]) and consistent beam‐type models for aeroelastic simulation. A key element is that the multi‐fidelity structural digital twin method follows the rotor from the stages of design, to manufacturing, then to the ground testing and field operation. The result of this comprehensive approach is an accurate multi‐fidelity digital twin structural model for the geometric, structural, and structural dynamic properties of the as‐built blade within a 1% match in mass properties, 3.2% in blade frequencies, and 6% in deflection. The different stages of processing this information within the methodology are discussed. The rotor examined is the SUMR‐Demonstrator (SUMR‐D), which was installed on the Controls Advanced Research Testbed (CART‐2) wind turbine at the National Wind Technology Center. The digital twin model developed here was utilized to design controllers to safely operate SUMR‐D in field tests, which are providing additional data for further evaluation and development of the multi‐fidelity digital twin structural model.

Chetan, Mayank↗
DOE OSTI2014

Engineered Geothermal System Demonstration Project

In June 2009, AltaRock Energy began field work on a project supported by the U.S. Department of Energy entitled “Use of Multiple Stimulations to Improve Economics of Engineered Geothermal Systems in Shallow High Temperature Intrusives.” The goal of the project was to develop an Engineered Geothermal System (EGS) in the portion of The Geysers geothermal field operated by the Northern California Power Agency (NCPA). The project encountered several problems while deepening Well E-7 which culminated in the suspension of field activities in September 2009. Some of the problems encountered are particular to The Geysers area, while others might be encountered in any geothermal field, and they might be avoided in future operations.

15 GEOTHERMAL ENERGY↗
DOE OSTI2017

Measurement of the drift velocity and transverse diffusion of electrons in liquid xenon with the EXO-200 detector

The EXO-200 Collaboration is searching for neutrinoless double β decay using a liquid xenon (LXe) time projection chamber. This measurement relies on modeling the transport of charge deposits produced by interactions in the LXe to allow discrimination between signal and background events. In this paper, we present measurements of the transverse diffusion constant and drift velocity of electrons at drift fields between 20 V/cm and 615 V/cm using EXO-200 data. Finally, at the operating field of 380 V/cm EXO-200 measures a drift velocity of 1.705 +0.014 –0.010 mm/μs and a transverse diffusion coefficient of 55 ± 4 cm 2 /s.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Application of a convolutional neural network in permeability prediction: A case study in the Jacksonburg-Stringtown oil field, West Virginia, USA

Permeability is a critical parameter for understanding subsurface fluid flow behavior, managing reservoirs, enhancing hydrocarbon recovery, and sequestering carbon dioxide. In general, permeability is measured in the laboratory based on subsurface core samples, calculated from well logs or estimated from well tests. However, laboratory measurements and well tests are expensive, time-consuming, and usually limited to a few core samples or wells in a hydrocarbon field or carbon storage site. Machine-learning techniques are good options for generating a rapid, robust, and cost-effective permeability prediction model because of their strengths to recognize the potential interrelationships between input and output variables. Convolutional neural networks (CNN), as a good pattern recognition algorithm, are widely used in image processing, natural language processing, and speech recognition, but are rarely used with regression problems and even less often in reservoir characterization. We have developed a CNN regression model to estimate the permeability in the Jacksonburg-Stringtown oil field, West Virginia, which is a potential carbon storage site and enhanced oil recovery operations field. We also evaluate the concept of the geologic feature image, which is converted from geophysical well logs. Five variables, including two commonly available conventional well logs (the gamma rays [GRs] and bulk density) and three well-log-derived variables (the slopes of the GR and bulk density curves, and shale content), are used to generate a geologic feature image. The CNN treats the geologic feature image as the input and the permeability as the desired output. In addition, the permeability predicted using traditional backpropagation artificial neural networks, which are optimized by genetic algorithms and particle swarm optimization, is compared with the permeability estimated using our CNN. Our results indicate that the CNN regression model provides more accurate permeability predictions than the traditional neural network.

Geochemistry & Geophysics↗
NASA NTRS2003

Overview of the Convection and Moisture Experiment(CAMEX)

The goal of this paper is to present an overview of the Convection and Moisture Experiment including CAMEX-3 and CAMEX-4 field campaigns including field operations, aircraft platforms and instrumentation, aircraft missions, and data acquired during 1998 and 2001 field phases. A total of eight tropical storms and hurricanes were investigated during the CAMEX field campaigns including Bonnie, Danielle, Earl, and Georges during 1998 and Chantal, Erin, Gabrielle, and Humberto during 2001. Most of these storms were sampled with aircraft over the open ocean, but Bonnie (1998), Georges (1998), and Gabrielle (2001) also provided opportunities to monitor landfalling impacts. A few of the storms were sampled on multiple occasions during a course of several days. Most notably of these was Hurricane Humberto, which was sampled on three consecutive days during a cycle of both increasing and decreasing intensity change. Information collected for each of the eight CAMEX tropical storms as well the TRMM validation activities have been archived and are readily available for distribution at the CAMEX web site.

Kakar, Ramesh↗
NASA NTRS2010

Real-Time Teleguidance of a Non-Surgeon Crew Medical Officer Performing Orthopedic Surgery at the Amundsen-Scott South Pole Station During Winter-Over

The Amundsen-Scott South Pole Research station located at the geographic South Pole, is the most isolated, permanently inhabited human outpost on Earth. Medical care is provided to station personnel by a non-surgeon crew medical officer (CMO). During the winter-over period from February to October, the station is isolated, with no incoming or outgoing flights due to severe weather conditions. In late June, four months after the station had closed for the austral winter, a 31 year old meteorologist suffered a complete rupture of his patellar tendon while sliding done an embankment. An evacuation was deemed to be too risky to aircrews due to the extreme cold and darkness. A panel of physicians from Massachusetts General Hospital, Johns Hopkins University and the University of Texas Medical Branch were able to assess the patient remotely via telemedicine and agreed that surgery was the only means to restore mobility and prevent long term disability. The lack of a surgical facility and a trained surgical team were overcome by conversion of the clinic treatment area, and intensive preparation of medical laypersons as surgical assistants. The non-surgeon CMO and CMO assistant at South Pole, were guided through the administration of spinal anesthetic, and the two-hour operative repair by medical consultants at Massachusetts General Hospital. Real-time video of the operative field, directions from the remote consultants and audio communication were provided by videoconferencing equipment, operative cameras, and high bandwidth satellite communications. In real-time, opening incision/exposure, tendon relocation, hemostatsis, and operative closure by the CMO was closely monitored and guided and by the remote consultants. The patient s subsequent physical rehabilitation over the ensuing months of isolation was also monitored remotely via telemedicine. This was the first time in South Pole s history that remote teleguidance had been used for surgery and represents a model for real-time guidance of CMO s working at remote duty stations.

Otto, Christian↗
NASA NTRS2019

NASA Centennial Challenge: 3D Printed Habitat, Phase 3 Final Results

NASA's Centennial Challenges program uses prize competitions with the goal of accelerating innovation in the aerospace industry. Competitions in the Centennial Challenges portfolio have previously focused on advancements in space robotics, regolith excavation, bio-printing, astronaut suit design, small satellites, and solar-powered vehicles. NASA's Three Dimensional (3D) Printed Habitat Centennial Challenge represents a partnership between NASA and the non-profit partner: Bradley University, with co-sponsors Caterpillar, Bechtel, Brick and Mortar Ventures, the American Concrete Institute, and the United States Army Corps of Engineers (USACE) Engineer Research and Development Center (ERDC) to spur development in automated additive construction technologies. The challenge asks teams to design and construct a scaled and simulated Martian habitat using indigenous materials and large scale 3D automated printing systems. Phase 1 of the competition, held in 2015, was an architectural design competition for habitat concepts that could be 3D printed. Phase 2, completed in 2017, asked teams to develop feedstocks from indigenous materials and hydrocarbon polymer recyclables, and demonstrate automated printing systems to manufacture these feedstocks into test specimens to assess mechanical strength. This paper will discuss the Phase 3 competition, focusing on technology outcomes that can potentially be infused into both terrestrial and planetary construction applications. The Phase 3 competition was divided into two sub-competitions: 1) virtual construction, where teams created a high fidelity building information model (BIM) of their 3D-printed habitat design and 2) the construction competition, which required teams to 3D print a structural foundation and subject materials samples to freeze/thaw testing and impact testing (level 1), produce a habitat element and complete a hydrostatic test (level 2), and additively manufacture a 1:3 scale habitat onsite in a head to head competition at Caterpillar, inc.'s Edwards Demonstration & Learning Center near Peoria, Illinois over the course of three days (level 3). While the Phase 2 competition focused primarily on the development of novel feedstocks and robotic printing systems, Phase 3 emphasized the scale-up of these systems and autonomous operation (demonstrating the capability to operate systems on precursor missions prior to the arrival of crew, or terrestrially in field operation settings where human tending of a manufacturing system may be limited). The Phase 3 virtual construction levels yielded a number of novel habitat designs, including both modular habitats and vertically-oriented habitat concepts. The Phase 3 construction competition also challenged teams to autonomously place penetrations and interfacing elements in additively manufactured structures. The paper will emphasize potential applications for the new materials and technologies developed under the umbrella of the competition within NASA's portfolio and in Earth-based applications such as disaster response and infrastructure improvement.

Construction↗
NASA NTRS2019

Nasa Centennial Challenge: Three Dimensional (3d) Printed Habitat, Phase 3

NASA's Centennial Challenges program uses prize competitions with the goal of accelerating innovation in the aerospace industry. Competitions in the Centennial Challenges portfolio have previously focused on advancements in space robotics, regolith excavation, bio-printing, astronaut suit design, small satellites, and solar-powered vehicles. NASA's Three Dimensional (3D) Printed Habitat Centennial Challenge represents a partnership between NASA and the non-profit partner: Bradley University, with co-sponsors Caterpillar, Bechtel, Brick and Mortar Ventures, the American Concrete Institute, and the United States Army Corps of Engineers (USACE) Engineer Research and Development Center (ERDC) to spur development in automated additive construction technologies. The challenge asks teams to design and construct a scaled and simulated Martian habitat using indigenous materials and large scale 3D automated printing systems. Phase 1 of the competition, held in 2015, was an architectural design competition for habitat concepts that could be 3D printed. Phase 2, completed in 2017, asked teams to develop feedstocks from indigenous materials and hydrocarbon polymer recyclables, and demonstrate automated printing systems to manufacture these feedstocks into test specimens to assess mechanical strength. This paper will discuss the Phase 3 competition, focusing on technology outcomes that can potentially be infused into both terrestrial and planetary construction applications. The Phase 3 competition was divided into two sub-competitions: 1) virtual construction, where teams created a high fidelity building information model (BIM) of their 3D-printed habitat design and 2) the construction competition, which required teams to 3D print a structural foundation and subject materials samples to freeze/thaw testing and impact testing (level 1), produce a habitat element and complete a hydrostatic test (level 2), and additively manufacture a 1:3 scale habitat onsite in a head to head competition at Caterpillar, inc.'s Edwards Demonstration & Learning Center near Peoria, Illinois over the course of three days (level 3). While the Phase 2 competition focused primarily on the development of novel feedstocks and robotic printing systems, Phase 3 emphasized the scale-up of these systems and autonomous operation (demonstrating the capability to operate systems on precursor missions prior to the arrival of crew, or terrestrially in field operation settings where human tending of a manufacturing system may be limited). The Phase 3 virtual construction levels yielded a number of novel habitat designs, including both modular habitats and vertically-oriented habitat concepts. The Phase 3 construction competition also challenged teams to autonomously place penetrations and interfacing elements in additively manufactured structures. The paper will emphasize potential applications for the new materials and technologies developed under the umbrella of the competition within NASA's portfolio and in Earth-based applications such as disaster response and infrastructure improvement.

Centennial challenge↗
NASA NTRS2018

Aseptic Operations for Post DHMR Processing of MOMA Mass Spectrometer

Mars Organic Molecule Analyzer - Mass Spectrometer (MOMA-MS) is an instrument in the MOMA instrument suite for the European Space Agency (ESA) ExoMars 2020 Rover. The rover is Planetary Protection Mission Category IVb, the first IVb mission since the Viking missions in the 1970s. Within the sample path of the MOMA instrument suite, the hardware surfaces of the must be sanitized to a level of less than 0.03 spore/m sq. To meet this requirement, the MS sample path was subjected to Dry Heat Microbial Reduction (DHMR) to decrease the number of viable spores by 4 orders of magnitude from a measured 88 spores/m sq to 0.009 spores/m sq. Before DHMR, the hardware is handled using standard cleanroom practices. After DHMR, planetary protection filters protect the sample path for most of integration, but when sample path exposure is required, aseptic operations are instituted and exposure times are kept to an absolute minimum. The surface area of exposure is also taken into account to determine safe exposure times. Before work begins, the ISO class 5 aseptic workspace is cleaned and tested for surface and airborne bioburden, and all tools that will contact or be used near sample path surfaces are sterilized. During the exposure activity, sterile garments are worn, sterile gloves are changed as often as necessary, and the environment is monitored with active and passive fallout for bioburden and real time airborne particle counts. Sterile tools are handled by a two person team so that the operator touches only the tool and not the exterior surfaces of the sterilization pouch, and a sterile operating field is established as a safe place to organize tools or parts during the aseptic operations. In cases where aseptic operations are not feasible, localized DHMR is used after exposure. Any breach in the planetary protection cleanliness can necessitate repeating instrument level DHMR, which not only has significant cost and schedule implications, it also become a risk to hardware that is not rated for repeated long exposures to high temperatures.

Spacecraft Design↗
NASA NTRS2018

Development and Implementation of Aseptic Operations for the MOMA-Mass Spectrometer

The ExoMars 2020 Rover is a life detection mission, and is classified as Planetary Protection (PP) Mission Category IVb, the first IVb mission since the Viking missions. Mars Organic Molecule Analyzer Mass Spectrometer (MOMA-MS) is a life detection instrument for the rover. To meet the stringent bioburden requirement of 0.03 spore/m2, the MS is subjected to Dry Heat Microbial Reduction (DHMR) to decrease the bioburden from a measured 88 spores/m2 to 0.009 spores/m2. After DHMR, exposure of the sample path must be kept to an absolute minimum and requires aseptic operations. Aseptic operations include determining the safe exposure time based on the surface area of exposure and particle fallout expected in the aseptic ISO class 5 workspace, preparing an aseptic ISO class 5 workspace, and using sterile garments and tools. During the exposure activity the environment is monitored with active and passive fallout for bioburden and real time airborne particle counts. Sterile tools are handled by a two person team so the operator touches only the tool and not the exterior surfaces of the sterilization pouch, and a sterile operating field is established as a safe place to organize tools or parts during the aseptic operations. In cases where aseptic operations are not feasible, localized DHMR is used after exposure. Any breach in the PP cleanliness can necessitate repeating instrument level DHMR, which not only has significant cost and schedule implications, but also is a risk to hardware that is not rated for repeated long exposures to high temperatures.

Aseptic processing↗
DOE OSTI2014

2D Seismic Reflection Data across Central Illinois

In a continuing collaboration with the Midwest Geologic Sequestration Consortium (MGSC) on the Evaluation of the Carbon Sequestration Potential of the Cambro-Ordovician Strata of the Illinois and Michigan Basins project, Schlumberger Carbon Services and WesternGeco acquired two-dimensional (2D) seismic data in the Illinois Basin. This work included the design, acquisition and processing of approximately 125 miles of (2D) seismic reflection surveys running west to east in the central Illinois Basin. Schlumberger Carbon Services and WesternGeco oversaw the management of the field operations (including a pre-shoot planning, mobilization, acquisition and de-mobilization of the field personnel and equipment), procurement of the necessary permits to conduct the survey, post-shoot closure, processing of the raw data, and provided expert consultation as needed in the interpretation of the delivered product. Three 2D seismic lines were acquired across central Illinois during November and December 2010 and January 2011. Traversing the Illinois Basin, this 2D seismic survey was designed to image the stratigraphy of the Cambro-Ordovician sections and also to discern the basement topography. Prior to this survey, there were no regionally extensive 2D seismic data spanning this section of the Illinois Basin. Between the NW side of Morgan County and northwestern border of Douglas County, these seismic lines ran through very rural portions of the state. Starting in Morgan County, Line 101 was the longest at 93 miles in length and ended NE of Decatur, Illinois. Line 501 ran W-E from the Illinois Basin – Decatur Project (IBDP) site to northwestern Douglas County and was 25 miles in length. Line 601 was the shortest and ran N-S past the IBDP site and connected lines 101 and 501. All three lines are correlated to well logs at the IBDP site. Originally processed in 2011, the 2D seismic profiles exhibited a degradation of signal quality below ~400 millisecond (ms) which made interpretation of the Mt. Simon and Knox sections difficult. The data quality also gradually decreased moving westward across the state. To meet evolving project objectives, in 2012 the seismic data was re-processed using different techniques to enhance the signal quality thereby rendering a more coherent seismic profile for interpreters. It is believed that the seismic degradation could be caused by shallow natural gas deposits and Quaternary sediments (which include abandoned river and stream channels, former ponds, and swamps with peat deposits) that may have complicated or changed the seismic wavelet. Where previously limited by seismic coverage, the seismic profiles have provided valuable subsurface information across central Illinois. Some of the interpretations based on this survey included, but are not limited to: - Stratigraphy generally gently dips to the east from Morgan to Douglas County. - The Knox Supergroup roughly maintains its thickness. There is little evidence for faulting in the Knox. However, at least one resolvable fault penetrates the entire Knox section. - The Eau Claire Formation, the primary seal for the Mt. Simon Sandstone, appears to be continuous across the entire seismic profile. - The Mt. Simon Sandstone thins towards the western edge of the basin. As a result, the highly porous lowermost Mt. Simon section is absent in the western part of the state. - Overall basement dip is from west to east. - Basement topography shows evidence of basement highs with on-lapping patterns by Mt. Simon sediments. - There is evidence of faults within the lower Mt. Simon Sandstone and basement rock that are contemporaneous with Mt. Simon Sandstone deposition. These faults are not active and do not penetrate the Eau Claire Shale. It is believed that these faults are associated with a possible failed rifting event 750 to 560 million years ago during the breakup of the supercontinent Rodinia.

Smith, Valerie↗
DOE OSTI2026

Block Island Survey and Deployment Operations Data

This dataset contains survey, navigation, and platform-design data supporting instrument deployment and positioning during the 2016-2017 RODEO field operations at Block Island. It includes an acoustic localization software toolkit and its Block Island position solutions, R/V Tioga ship navigation and underway data, CTD casts, ship-track charts, and engineering designs for the deployed moorings and arrays.

17 WIND ENERGY↗
DOE OSTI2020

A self-consistent field formulation of excited state mean field theory

In this work, we show that, as in Hartree-Fock theory, the orbitals for excited state mean field theory can be optimized via a self-consistent one-electron equation in which electron-electron repulsion is accounted for through mean field operators. In addition to showing that this excited state ansatz is sufficiently close to a mean field product state to admit a one-electron formulation, this approach brings the orbital optimization speed to within roughly a factor of two of ground state mean field theory. The approach parallels Hartree Fock theory in multiple ways, including the presence of a commutator condition, a one-electron mean-field working equation, and acceleration via direct inversion in the iterative subspace. When combined with a configuration interaction singles Davidson solver for the excitation coefficients, the self-consistent field formulation dramatically reduces the cost of the theory compared to previous approaches based on quasi-Newton descent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗