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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 NTRS1993

Modelling decision-making by pilots

Our scientific goal is to understand the process of human decision-making. Specifically, a model of human decision-making in piloting modern commercial aircraft which prescribes optimal behavior, and against which we can measure human sub-optimality is sought. This model should help us understand such diverse aspects of piloting as strategic decision-making, and the implicit decisions involved in attention allocation. Our engineering goal is to provide design specifications for (1) better computer-based decision-aids, and (2) better training programs for the human pilot (or human decision-maker, DM).

Patrick, Nicholas J. M.↗
NASA NTRS2009

Behavioral Health and Performance Element: Tools and Technologies

This slide presentation reviews the research into the Behavioral Health and Performance (BHP) of the Human Research Program. The program element goal is to identify, characterize and prevent or reduce behavioral health and performance risks associated with space travel, exploration, and return to terrestrial life. To accomplish this goal the program focuses on applied research that is designed to yield deliverables that reduce risk. There are several different elements that are of particular interest: Behavioral Medicine, Sleep, and team composition, and team work. In order to assure success for NASA missions the Human Research Program develops and validate the standards for each of the areas of interest. There is discussion of the impact on BHP while astronauts are on Long Duration Missions. The effort in this research is to create tools to meet the BHP concerns, these prospective tools are reviewed.

Leveton, Lauren B.↗
NASA NTRS1990

Genesis lunar outpost criteria and design

This design study--the third in the space architecture series--focused on the requirements of an early stage lunar outpost. The driving assumptions of the scenario was that the base would serve as a research facility and technology testbed for future Mars missions, a habitat supporting 12 persons for durations of up to 20 months, and would sustain the following five experimental facilities: Lunar surface mining and production analysis facility, construction technology and materials testbed, closed environmental life support system (CELSS) test facility, lunar farside observatory, and human factors and environment-behavior research facility. Based upon the criteria set forth in a previous programming document, three preliminary lunar base designs were developed. Each of the three schemes studied a different construction method and configuration. The designs were then evaluated in terms of environmental response, human habitability, transportability, constructability, construction dependability and resilience, and their suitability in carrying out the desired scientific research. The positive points of each scheme were then further developed by the entire project team, resulting in one integrated lunar outpost design.

Hansmann, Timothy↗
NASA NTRSDate not supplied

A Multi Targeted Dietary Supplement as a Potential Countermeasure for Prolonged, Deep Space Exploration

Deep space exploration, particularly to the Moon and Mars, are currently major goals of NASA and other international space agencies. Long-term space flight presents unique challenges to the human physiology from microgravity, social isolation, altered circadian rhythm and radiation. Oxidative stress has been implicated as a crucial factor in space environment induced injury. Elucidating these detrimental effects on the central nervous system and brain is a primary objective, as they may result in adverse changes in astronaut behavior, mood and performance of critical tasks. We were recently funded by HRP Human Factors Behavioral Performance (HFBP) Element to test the hypothesis that Galactic Cosmic Ray Simulation (GCRsim) Ionizing Radiation (IR), microgravity and social isolation combine synergistically to trigger an oxidative stress response that alters immune homeostasis, brain structure and function, and neurobehavioral and cognitive performance. This project will identify potential biomarkers for, and mechanisms underlying, structural and functional changes in the immune and nervous systems leading to behavioral/cognitive performance deficits, and its potential application to develop effective countermeasures to mitigate negative health effects of long duration space habitation. Countermeasures to offset neurological damaged and cognitive deficits are paramount for protecting astronauts during deep space transits, but many countermeasures have been found to be unsuitable in ground-based model studies. We have developed a multi targeted dietary supplement (MTDS) designed to simultaneously ameliorate oxidative stress, inflammatory processes, energetic shortfalls, and membrane and mitochondrial deterioration. Administration of this MTDS has improved cognition and longevity in age accelerated and normal aging mice. Specifically, the MTDS was found to prevent a decline in mitochondrial complex III activity and cell loss, as well as prevent an increase in protein carbonyls and mitochondrial 3-nitrotyrosine in the brain of these mice. Further, administration of the MTDS was also found to reduce bone marrow chromosomal aberrations, DNA damage, lymphocyte apoptosis after whole body exposure of 2 Gy γ radiation. Mice exposed to a high dose cranially (10 Gy) had decreased cognitive responses (seen as increased latency time to uncover buried food and decreased novel object recognition), increased plasma 8-OHdG levels, increased markers of cell stress in the brain, decreased hippocampal brain-derived neurotrophic factor (BDNF) protein and decreased plasma levels of cytokines, all of which were ameliorated with treatment of the MTDS. As we have shown the supplement is protective in models of cognitive damage similar space environment stressors, particularly increased oxidative stress, we propose it may be a suitable countermeasure for upcoming deep space exploration.

radiation↗
NASA NTRS1992

Human performance in the modern cockpit

This panel was organized by the Aerospace Human Factors Committee to illustrate behavioral research on the perceptual, cognitive, and group processes that determine crew effectiveness in modern cockpits. Crew reactions to the introduction of highly automated systems in the cockpit will be reported on. Automation can improve operational capabilities and efficiency and can reduce some types of human error, but may also introduce entirely new opportunities for error. The problem solving and decision making strategies used by crews led by captains with various personality profiles will be discussed. Also presented will be computational approaches to modeling the cognitive demands of cockpit operations and the cognitive capabilities and limitations of crew members. Factors contributing to aircrew deviations from standard operating procedures and misuse of checklist, often leading to violations, incidents, or accidents will be examined. The mechanisms of visual perception pilots use in aircraft control and the implications of these mechanisms for effective design of visual displays will be discussed.

Dismukes, R. K.↗
DOE OSTI2024

Individual low-carbon behaviors and influencing factors: Insights from a behavior survey study in China

Climate change is a major global concern. Greenhouse gas emissions that cause global climate change are directly or indirectly affected by human activities. Individual low-carbon behaviors are crucial in reducing CO 2 emissions and improving environmental and ecological health. To effectively promote individual low-carbon behavior, this study designed a questionnaire on the factors influencing individual low-carbon intentions and behavior based on theoretical models of environmental behavior. A total of 2430 valid questionnaires were collected in China. This study focuses on analyzing the impact of demographic characteristics, internal and external factors on individual low-carbon behaviors and their interrelationships. The research shows correlations between internal and external factors in determining low-carbon intention or behaviors. Internal factors-related low-carbon behavior is not closely linked with demographic variables, whereas the external factors-related low-carbon behavior vary significantly by age, residence, education, marital status, occupation, and income. The findings have important implications for designing effective policies to promote low-carbon behaviors, such as creating a more favorable external environment and increasing the use of policy tools for reducing CO 2 emission.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

STITCHES: a Python package to amalgamate existing Earth system model output into new scenario realizations

Understanding the interaction between humans and the Earth system is a computationally daunting task, with many possible approaches depending on resources available and questions of interest. For example, state-of-the-art impact models require decade-long time series of relatively high frequency, spatially resolved and often multiple variables representing climatic impact-drivers (Ruane et al., 2022). Most commonly these are derived from the outputs of detailed, computationally expensive Earth System Models (ESMs) run according to a standard, limited set of future scenarios, the latest being the SSP-RCPs run under CMIP6/ScenarioMIP (Eyring et al., 2016; O’Neill et al., 2016). At the time of writing, O’Neill et al. (2016) has been cited more than 1750 times and Eyring et al. (2016) more than 5000 times, highlighting the broad, general applications of this data. Often, however, impact modeling seeks to explore new scenarios that were not part of the ScenarioMIP protocol, and/or needs a larger set of initial condition ensemble members than are typically available to quantify the effects of ESM internal variability. In addition, the recognition that the human and Earth systems are fundamentally intertwined, and may feature potentially significant feedback loops, is making integrated, simultaneous modeling of the coupled human-Earth system increasingly necessary, if computationally challenging with most existing tools (Thornton et al., 2017). For impact modelers, climate model emulators can be the answer to meet both the needs of: 1) creating realizations for novel scenarios and 2) achieving a simplified, computationally tractable representation of ESM behavior in a coupled human-Earth system modeling framework. We proposed a new, comprehensive approach to such emulation of gridded, multivariate ESM outputs for novel scenarios without the computational cost of a full ESM, STITCHES (Tebaldi et al., 2022). The approach outlined in Tebaldi et al. (2022) should be extensible to future CMIP eras, although the STITCHES software at present is strictly focused on CMIP6/ScenarioMIP data hosted on Pangeo (https://gallery.pangeo.io/repos/pangeo-gallery/cmip6/). The corresponding STITCHES Python package uses existing archives of ESMs’ scenario experiments from CMIP6/ScenarioMIP to construct gridded, multivariate realizations of new scenarios provided by reduced complexity climate models (Hartin et al., 2015; Meinshausen et al., 2011; Smith et al., 2018), or to enrich existing initial condition ensembles. Its output provides the same characteristics as the emulated ESM output: multivariate (spanning potentially all variables that the ESM has saved), spatially resolved (down to the native grid of the ESM), and preserving the same high frequency as the original data. A new realization of multiple variables can be generated on the order of minutes with STITCHES, rather than the hours or sometimes days that ESMs require.

97 MATHEMATICS AND COMPUTING↗
NASA NTRSDate not supplied

A MULTI TARGETED DIETARY SUPPLEMENT AS A POTENTIAL COUNTERMEASURE FOR DEEP SPACE EXPLORATION

Future deep space exploration to the Moon and Mars and beyond are currently major goals of NASA. Space flight presents unique challenges to the human physiology from the combined effects of microgravity, social isolation, altered circadian rhythm and radiation. Oxidative stress has been implicated as a crucial factor in space environment induced injury. Elucidating these detrimental effects on the central nervous system and brain is a primary objective, as they may result in adverse changes in astronaut behavior, mood and performance of critical tasks. We were recently funded by HRP Human Factors Behavioral Performance (HFBP) Element to test the hypothesis that Galactic Cosmic Ray Simulation (GCRsim) Ionizing Radiation (IR), microgravity and social isolation combine synergistically to trigger an oxidative stress response that alters immune homeostasis, brain structure and function, and neurobehavioral and cognitive performance. This project will identify potential biomarkers for, and mechanisms underlying, structural and functional changes in the immune and nervous systems leading to behavioral/cognitive performance deficits, and its potential application to develop effective countermeasures to mitigate negative health effects of long duration space habitation. Countermeasures to offset neurological damaged and cognitive deficits are paramount for protecting astronauts during deep space transits, but many countermeasures have been found to be unsuitable in ground-based model studies. We have developed a multi targeted dietary supplement (MTDS) designed to simultaneously ameliorate oxidative stress, inflammatory processes, energetic shortfalls, and membrane and mitochondrial deterioration. Administration of this MTDS has improved cognition and longevity in age accelerated and normal aging mice. Specifically, the MTDS was found to prevent a decline in mitochondrial complex III activity and cell loss, as well as prevent an increase in protein carbonyls and mitochondrial 3-nitrotyrosine in the brain of these mice. Further, administration of the MTDS was also found to reduce bone marrow chromosomal aberrations, DNA damage, lymphocyte apoptosis after whole body exposure of 2 Gy γ radiation. Mice exposed to a high dose cranially (10 Gy) had decreased cognitive responses (seen as increased latency time to uncover buried food and decreased novel object recognition), increased plasma 8-OHdG levels, increased markers of cell stress in the brain, decreased hippocampal brain-derived neurotrophic factor (BDNF) protein and decreased plasma levels of cytokines, all of which were ameliorated with treatment of the MTDS. As we have shown the supplement is protective in models of cognitive damage similar space environment stressors, particularly increased oxidative stress, we propose it may be a suitable countermeasure for upcoming deep space exploration.

Stephanie Puukila↗
NASA NTRS2022

Risk of Performance and Behavioral Health Decrements Due to Inadequate Cooperation, Coordination, and Psychosocial Adaptions within a Team

The Risk of Performance and Behavioral Health Decrements Due to Inadequate Cooperation, Coordination, Communication, and Psychosocial Adaptation within a Team (the Team Risk) is primarily performance-focused, with a secondary emphasis on behavioral health outcomes resulting from team performance and interpersonal interactions. Monitoring tools, measures, and countermeasures are aimed at enhancing team processes and team composition configurations to optimize team performance and functioning. Long-duration exploration missions (LDEMs) will include major challenges that could affect team performance, including social isolation, physical confinement, a small and diverse crew, communication delays between crew and ground, limited or no crew rotation or evacuation options, limited or no resupply, and a high-consequence environment. Each of these conditions will affect the crew’s coordination, cooperation, psychological well-being, and performance. Although the International Space Station (ISS) remains important for studies that require spaceflight testing and validation, the current conditions on the ISS do not adequately mimic the exploration environment that is required for National Aeronautics and Space Administration (NASA) teams research, and thus access to terrestrial or ground-based analogs of LDEM conditions is paramount. The emphasis on analogs for research is reflected in this updated evidence review of the Team Risk, and includes data from studies conducted at isolated, confined, extreme (ICE) environments (e.g., Antarctic stations), and from several mission simulation analogs such as the Human Exploration Research Analog (HERA) (HERA Experiment Information Package, 2014), also known as isolated, confined, controlled (ICC) environments. These studies have characterized many team factors regarding LDEMs, and the Team Risk has now matured from risk characterization to focusing more on countermeasure development. Because spaceflight evidence for team-level research is lacking, no reliable data is available to quantify the impact of team-level variables on individual and team-level outcomes during spaceflight missions. Until recently, no systematic attempt had been undertaken to measure the performance effects of team cohesion, team composition, team training, or team-related psychosocial adaptation during spaceflight. The Team Risk is a relatively young research area for NASA, with substantial growth only since the 2000s, and with limited access to spaceflight performance data. As a result, spaceflight evidence is lacking to identify specifically what team composition, level of training, amount of cohesion, or quality of psychosocial adaptation is necessary to reduce the risk of performance errors in space. However, astronaut journals and interviews and reports from spaceflight subject matter experts (SMEs) provide testimonies that team performance during spaceflight is important for mission success and to maintain crew health. Team spaceflight data is now being collected as part of the Spaceflight Standard Measures task (Clement, 2021)—a set of core measurements related to many human spaceflight risks that are collected from astronauts before, during, and after long-duration missions. The team-related standard measures focus on team cohesion, team performance, group living, team climate, and team processes. Collection of standard measures data is ongoing and published data is not yet available. Finally, although spaceflight evidence is lacking, evidence gleaned from ground studies and spaceflight analog studies will help close the gaps outlined in the Team Risk. Ground-based studies provide quantitative evidence for team functioning in ICE environments. Academic research on teams has produced dozens of meta-analyses that can be used to understand the general relationships among team inputs (e.g., team member characteristics and skills, job context), team processes, and emergent states (e.g., coordination, communication, cooperation, cohesion, trust, shared cognition), and team outcomes (e.g., effectiveness, errors, adaptation). Teams are complex, incorporating individual characteristics of team members, but also existing at a level that is greater than the sum of its parts. Therefore, the Team Risk must be integrated with other individual-focused NASA Human Research Program (HRP) risks, including Behavioral Medicine (BMed), Sleep, and Human-Systems Integration Architecture (HSIA), and emerging research indicates more integration may needed between the Team Risk and the physiologically oriented risks. Much of this integration occurs through the Human Systems Risk Board (HSRB). A lack of team functioning may be a stressor in some circumstances, but the team often acts as a countermeasure. For example, support for team leaders and teammates can facilitate individual functioning and encourage psychological and physically healthy behaviors and attitudes. However, more research is needed regarding teams during LDEMs and the remaining gaps in the research are described in the current report.

Lauren Blackwell Landon↗
NASA NTRS1982

A computer simulation approach to measurement of human control strategy

Human control strategy is measured through use of a psychologically-based computer simulation which reflects a broader theory of control behavior. The simulation is called the human operator performance emulator, or HOPE. HOPE was designed to emulate control learning in a one-dimensional preview tracking task and to measure control strategy in that setting. When given a numerical representation of a track and information about current position in relation to that track, HOPE generates positions for a stick controlling the cursor to be moved along the track. In other words, HOPE generates control stick behavior corresponding to that which might be used by a person learning preview tracking.

Green, J.↗
NASA NTRS1998

Safety Analysis of FMS/CTAS Interactions During Aircraft Arrivals

This grant funded research on human-computer interaction design and analysis techniques, using future ATC environments as a testbed. The basic approach was to model the nominal behavior of both the automated and human procedures and then to apply safety analysis techniques to these models. Our previous modeling language, RSML, had been used to specify the system requirements for TCAS II for the FAA. Using the lessons learned from this experience, we designed a new modeling language that (among other things) incorporates features to assist in designing less error-prone human-computer interactions and interfaces and in detecting potential HCI problems, such as mode confusion. The new language, SpecTRM-RL, uses "intent" abstractions, based on Rasmussen's abstraction hierarchy, and includes both informal (English and graphical) specifications and formal, executable models for specifying various aspects of the system. One of the goals for our language was to highlight the system modes and mode changes to assist in identifying the potential for mode confusion. Three published papers resulted from this research. The first builds on the work of Degani on mode confusion to identify aspects of the system design that could lead to potential hazards. We defined and modeled modes differently than Degani and also defined design criteria for SpecTRM-RL models. Our design criteria include the Degani criteria but extend them to include more potential problems. In a second paper, Leveson and Palmer showed how the criteria for indirect mode transitions could be applied to a mode confusion problem found in several ASRS reports for the MD-88. In addition, we defined a visual task modeling language that can be used by system designers to model human-computer interaction. The visual models can be translated into SpecTRM-RL models, and then the SpecTRM-RL suite of analysis tools can be used to perform formal and informal safety analyses on the task model in isolation or integrated with the rest of the modeled system. We had hoped to be able to apply these modeling languages and analysis tools to a TAP air/ground trajectory negotiation scenario, but the development of the tools took more time than we anticipated.

Nancy G. Leveson↗
NASA NTRS1990

The human factors of workstation telepresence

The term workstation telepresence has been introduced to describe human-telerobot compliance, which enables the human operator to effectively project his/her body image and behavioral skills to control of the telerobot itself. Major human-factors considerations for establishing high fidelity workstation telepresence during human-telerobot operation are discussed. Telerobot workstation telepresence is defined by the proficiency and skill with which the operator is able to control sensory feedback from direct interaction with the workstation itself, and from workstation-mediated interaction with the telerobot. Numerous conditions influencing such control have been identified. This raises the question as to what specific factors most critically influence the realization of high fidelity workstation telepresence. The thesis advanced here is that perturbations in sensory feedback represent a major source of variability in human performance during interactive telerobot operation. Perturbed sensory feedback research over the past three decades has established that spatial transformations or temporal delays in sensory feedback engender substantial decrements in interactive task performance, which training does not completely overcome. A recently developed social cybernetic model of human-computer interaction can be used to guide this approach, based on computer-mediated tracking and control of sensory feedback. How the social cybernetic model can be employed for evaluating the various modes, patterns, and integrations of interpersonal, team, and human-computer interactions which play a central role is workstation telepresence are discussed.

Smith, Thomas J.↗
NASA NTRSDate not supplied

Behavioral Medicine Risks and Mitigations in Isolated, Confined, and Extreme Environments

Human spaceflight beyond low Earth orbit will present unique environmental challenges to astronauts’ operational performance and well-being. Crews will need to work and live in confined and hazardous environments for prolonged missions that involve variable workloads and limitations to privacy, food options, exercise capabilities, leisure outlets, and communication with ground support personnel and loved ones. Currently, behavioral and cognitive risks of spaceflight are mitigated by selecting exceptionally resilient crews and providing extensive individual and team skills training pre-mission, as well as in-mission crew support via a suite of countermeasures targeting sleep and performance optimization, stress management, family support, and team cohesion. However, current countermeasures are difficult or impossible to implement in long-distance exploration as they require real-time communication with Earth and routine resupply. New countermeasure approaches are needed to adapt and enhance the current complement for the new challenges ahead. NASA therefore conducts research at ground-based spaceflight analogs to aid in characterizing the behavioral and cognitive risks of living and working in isolated, confined, and extreme (ICE) operational environments. Antarctic research stations are among the few long-duration ICE analogs in existence and are therefore uniquely positioned to support behavioral medicine research to enable human exploration beyond Earth. In this review, we will discuss previous and ongoing efforts to better understand spaceflight behavioral medicine risks, as well as validate new countermeasure approaches for future missions to the moon and Mars.

Behavioral Health↗
NASA NTRS2014

Fatigue‐Related Countermeasures for Long‐Duration Exploration Missions

The NASA Human Research Program's (HRP) Behavioral Health and Performance Element (BHP) supports and conducts research to mitigate deleterious outcomes related to fatigue, sleep loss, circadian desynchronization, and work overload. Objective evidence indicates that within the context of the International Space Station (ISS), sleep is reduced and there is circadian misalignment. Despite chronic sleep loss and high workloads; however, astronauts successfully complete their missions. Contributing to their success is not only the tremendous skills and capabilities of each astronaut, but also the collaborative team efforts amongst the crew, between flight and ground crews, and through real‐time care provided by medical personnel. It is anticipated that risks to human health and performance will increase in the context of exploration missions, where crewmembers will venture to deep space for extended durations and in small vehicles with limited communication with home. Hence, fatigue‐related countermeasures are being developed and/or validated that include unobtrusive monitoring technologies to detect fatigue‐related performance decrements, environmental countermeasures, and sleep education and training for flight and ground crews. Given that fatigue is an issue in current ISS missions, the BHP works collaboratively with Space Medicine operations to collect data in the operational environment, to validate fatigue-related countermeasures, and provide evidence‐based mitigations. Our presentation will summarize fatigue‐related operational research that is underway through NASA's BHP in partnership with its operational counterparts. Efforts include studies evaluating the effects of hypnotics, lighting protocols as countermeasures for circadian entrainment, and investigations involving education and training. This presentation will further identify, based on flight and terrestrial evidence, additional sleep and circadian countermeasures that may still be needed to support exploration missions. Lessons learned from transitioning research deliverables into ISS operations will also be discussed.

Whitmire, A.↗
NASA NTRS1991

Biological neural networks as model systems for designing future parallel processing computers

One of the more interesting debates of the present day centers on whether human intelligence can be simulated by computer. The author works under the premise that neurons individually are not smart at all. Rather, they are physical units which are impinged upon continuously by other matter that influences the direction of voltage shifts across the units membranes. It is only the action of a great many neurons, billions in the case of the human nervous system, that intelligent behavior emerges. What is required to understand even the simplest neural system is painstaking analysis, bit by bit, of the architecture and the physiological functioning of its various parts. The biological neural network studied, the vestibular utricular and saccular maculas of the inner ear, are among the most simple of the mammalian neural networks to understand and model. While there is still a long way to go to understand even this most simple neural network in sufficient detail for extrapolation to computers and robots, a start was made. Moreover, the insights obtained and the technologies developed help advance the understanding of the more complex neural networks that underlie human intelligence.

Ross, Muriel D.↗
DOE OSTI2024

Factorized visual representations in the primate visual system and deep neural networks

Object classification has been proposed as a principal objective of the primate ventral visual stream and has been used as an optimization target for deep neural network models (DNNs) of the visual system. However, visual brain areas represent many different types of information, and optimizing for classification of object identity alone does not constrain how other information may be encoded in visual representations. Information about different scene parameters may be discarded altogether (‘invariance’), represented in non-interfering subspaces of population activity (‘factorization’) or encoded in an entangled fashion. In this work, we provide evidence that factorization is a normative principle of biological visual representations. In the monkey ventral visual hierarchy, we found that factorization of object pose and background information from object identity increased in higher-level regions and strongly contributed to improving object identity decoding performance. We then conducted a large-scale analysis of factorization of individual scene parameters – lighting, background, camera viewpoint, and object pose – in a diverse library of DNN models of the visual system. Models which best matched neural, fMRI, and behavioral data from both monkeys and humans across 12 datasets tended to be those which factorized scene parameters most strongly. Notably, invariance to these parameters was not as consistently associated with matches to neural and behavioral data, suggesting that maintaining non-class information in factorized activity subspaces is often preferred to dropping it altogether. Thus, we propose that factorization of visual scene information is a widely used strategy in brains and DNN models thereof.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Applications of Nickelate perovskites for neuromorphic computing from electronic structure and Machine Learning

While the limit of Moore's law is presently being reached with current microelectronic technologies, we need to develop new paradigms that overcome this limitation. In that respect, neuromorphic computing is a concept that emulates the neural behavior and response of the human brain, and it has been recognized as a promising alternative approach. In this research project, we will perform multi-fidelity scale bridging to explore the potential use of materials with metal to insulator transition for neuromorphic applications. In particular, rare earth nickelates are promising for such purposes, as the transition in these materials is quite sensitive to a broad set of different external stimuli. Our multi-fidelity approach will bridge the high-fidelity electronic structure calculations with classical potentials. We will bridge dynamical mean field theory with a classical atomistic representation via a deep learning force field. The neural network is trained with energies, charges, and forces obtained by accurate electronic structure theories based on Dynamical Mean Field Theory. The configurational space is generated from known crystal phases, ab initio molecular dynamics with exchange-correlation functionals corrected with the Hubbard model, disordered phases with different concentrations of oxygen vacancies, and nonsymmetrical positions and induced strain by grain interfaces or contact with a substrate. Strategies to train the model with a reduced number of training examples are obtained from active learning methods, and new structures for improving the learning process are generated by using machine learning autoencoders. This classical potential will be validated through a diversity of electronic structure methods and represents an important step to combine the flexibility and accuracy of first-principles with the speed of classical potentials. The generated multi-fidelity surrogate model will be used to understand the role of strain, oxygen vacancies, proton doping, the variation of the crystal phase, substrate effects, vibrational effects as the octahedral rotation, grain boundaries and defect effects on the response of a Metal to Insulator Transition (MIT) in correlated materials. Long time and large-scale simulations will help understand the role of different stimuli to control the hysteresis of the MIT, as it has been experimentally suggested. Selected configurations will be analyzed with higher-level theories to provide an accurate electronic description and to study how the orbitals and charges are rearranged under different conditions.

36 MATERIALS SCIENCE↗