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All sourcesNASA NTRSDOE OSTI
NASA NTRSDate not supplied

Laying the Foundations for FAIR-er Science: ISA and the LSDA Data Submission Process in NASA's Evolving Data Management Environment

The Life Sciences Data Archive (LSDA) archives data resulting from research on the effects of spaceflight on humans and the development of countermeasures to mitigate spaceflight hazards. Archivists work with researchers to ensure that unique and high value data products and their metadata are preserved and managed to support current and future research. Currently, LSDA is updating its procedures and data submission requirements in response to the evolving data preservation environment at NASA. LSDA is implementing best practices for research data management through the establishment of clear data submission guidelines, integration of the FAIR (Findability, Accessibility, Interoperability, Reusability) principles, and use of the ISA (Investigation, Study, Assay) research metadata framework for data discoverability and transparency into the data management processes. These changes directly impact LSDA’s requirements for research data submissions. The newly revised Research Data Submission Agreement (RDSA), formerly the Data Submission Agreement (DSA), introduces ISA-compatible metadata collection standards to LSDA’s process. Adherence to LSDA’s data submission guidelines enhances the FAIR-ness of the repository’s collections for future users. This presentation will discuss (1) how submission of research data and associated metadata are impacted by current data management policies, (2) benefits of the adoption of FAIR principles and the ISA metadata framework for retrospective studies utilizing existing LSDA datasets and historic data collections, and (3) the support LSDA will provide to researchers during this transition.

LSDA↗
NASA NTRSDate not supplied

Laying The Foundations for FAIR-ER Science: ISA And LSDA Data Submission Process in NASA’s Evolving Data Management Environment

The Life Sciences Data Archive (LSDA) archives data resulting from research on the effects of spaceflight on humans and the development of countermeasures to mitigate spaceflight hazards. Archivists work with researchers to ensure that unique and high value data products and their metadata are preserved and managed to support current and future research. Currently, LSDA is updating its procedures and data submission requirements in response to the evolving data preservation environment at NASA. LSDA is implementing best practices for research data management through the establishment of clear data submission guidelines, integration of the FAIR (Findability, Accessibility, Interoperability, Reusability) principles, and use of the ISA (Investigation, Study, Assay) research metadata framework for data discoverability and transparency into the data management processes. These changes directly impact LSDA’s requirements for research data submissions. The newly revised Research Data Submission Agreement (RDSA), formerly the Data Submission Agreement (DSA), introduces ISA-compatible metadata collection standards to LSDA’s process. Adherence to LSDA’s data submission guidelines enhances the FAIR-ness of the repository’s collections for future users. This presentation will discuss (1) how submission of research data and associated metadata are impacted by current data management policies, (2) benefits of the adoption of FAIR principles and the ISA metadata framework for retrospective studies utilizing existing LSDA datasets and historic data collections, and (3) the support LSDA will provide to researchers during this transition.

Data submission↗
NASA NTRS2010

Life Sciences Data Archives (LSDA) in the Post-Shuttle Era

Now, more than ever before, NASA is realizing the value and importance of their intellectual assets. Principles of knowledge management-the systematic use and reuse of information, experience, and expertise to achieve a specific goal-are being applied throughout the agency. LSDA is also applying these solutions, which rely on a combination of content and collaboration technologies, to enable research teams to create, capture, share, and harness knowledge to do the things they do well, even better. In the early days of spaceflight, space life sciences data were collected and stored in numerous databases, formats, media-types and geographical locations. These data were largely unknown/unavailable to the research community. The Biomedical Informatics and Health Care Systems Branch of the Space Life Sciences Directorate at JSC and the Data Archive Project at ARC, with funding from the Human Research Program through the Exploration Medical Capability Element, are fulfilling these requirements through the systematic population of the Life Sciences Data Archive. This project constitutes a formal system for the acquisition, archival and distribution of data for HRP-related experiments and investigations. The general goal of the archive is to acquire, preserve, and distribute these data and be responsive to inquiries for the science communities. Information about experiments and data, as well as non-attributable human data and data from other species' are available on our public Web site http://lsda.jsc.nasa.gov. The Web site also includes a repository for biospecimens, and a utilization process. NASA has undertaken an initiative to develop a Shuttle Data Archive repository. The Shuttle program is nearing its end in 2010 and it is critical that the medical and research data related to the Shuttle program be captured, retained, and usable for research, lessons learned, and future mission planning. Communities of practice are groups of people who share a concern or a passion for something they do, and learn how to do it better as they interact regularly. LSDA works with the HRP community of practice to ensure that we are preserving the relevant research and data they need in the LSDA repository. An evidence-based approach to risk management is required in space life sciences. Evidence changes over time. LSDA has a pilot project with Collexis, a new type of Web-based search engine. Collexis differentiates itself from full-text search engines by making use of thesauri for information retrieval. The high-quality search is based on semantics that have been defined in a life sciences ontology. Additionally, Collexis' matching technology is unique, allowing discovery of partially matching dicuments. Users do not have to construct a complicated (Boolean) search query, but can simply enter a free text search without the risk of getting "no results". Collexis may address these issues by virtue of its retrieval and discovery capabilities across multiple repositories.

Fitts, Mary A.↗
NASA NTRS2009

Life Sciences Data Archive (LSDA) in the Post-Shuttle Era

Now, more than ever before, NASA is realizing the value and importance of their intellectual assets. Principles of knowledge management, the systematic use and reuse of information/experience/expertise to achieve a specific goal, are being applied throughout the agency. LSDA is also applying these solutions, which rely on a combination of content and collaboration technologies, to enable research teams to create, capture, share, and harness knowledge to do the things they do well, even better. In the early days of spaceflight, space life sciences data were been collected and stored in numerous databases, formats, media-types and geographical locations. These data were largely unknown/unavailable to the research community. The Biomedical Informatics and Health Care Systems Branch of the Space Life Sciences Directorate at JSC and the Data Archive Project at ARC, with funding from the Human Research Program through the Exploration Medical Capability Element, are fulfilling these requirements through the systematic population of the Life Sciences Data Archive. This project constitutes a formal system for the acquisition, archival and distribution of data for HRP-related experiments and investigations. The general goal of the archive is to acquire, preserve, and distribute these data and be responsive to inquiries from the science communities.

Fitts, Mary A.↗
DOE OSTI2024

The rise and fall of stretched bond errors: Extending the analysis of Perdew–Zunger self-interaction corrections of reaction barrier heights beyond the LSDA

Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed orbital-by-orbital analysis of these corrections for three semi-local density functional approximations (DFAs) situated on the three lowest rungs of Jacob’s ladder of approximations. The analysis is based on Fermi–Löwdin Orbital Self-Interaction Correction (FLOSIC) calculations performed at several steps along the reaction pathway from the reactants (R) to the transition state (TS) to the products (P) for four representative reactions selected from the BH76 benchmark set. For all three functionals, the major contribution to self-interaction corrections of the barrier heights can be traced to stretched bond orbitals that develop near the TS configuration. The magnitude of the ratio of the self-exchange–correlation energy to the self-Hartree energy (XC/H) for a given orbital is introduced as an indicator of one-electron self-interaction error. XC/H = 1.0 implies that an orbital’s self-exchange–correlation energy exactly cancels its self-Hartree energy and that the orbital, therefore, makes no contribution to the SIC in the FLOSIC scheme. For the practical DFAs studied here, XC/H spans a range of values. Here, the largest values are obtained for stretched or strongly lobed orbitals. We show that significant differences in XC/H for corresponding orbitals in the R, TS, and P configurations can be used to identify the major contributors to the SIC of barrier heights and reaction energies. Based on such comparisons, we suggest that barrier height predictions made using the strongly constrained and appropriately normed meta-generalized gradient approximation may have attained the best accuracy possible for a semi-local functional using the Perdew–Zunger SIC approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2008

Life Sciences Data Archive (LSDA)

In the early days of spaceflight, space life sciences data were been collected and stored in numerous databases, formats, media-types and geographical locations. While serving the needs of individual research teams, these data were largely unknown/unavailable to the scientific community at large. As a result, the Space Act of 1958 and the Science Data Management Policy mandated that research data collected by the National Aeronautics and Space Administration be made available to the science community at large. The Biomedical Informatics and Health Care Systems Branch of the Space Life Sciences Directorate at JSC and the Data Archive Project at ARC, with funding from the Human Research Program through the Exploration Medical Capability Element, are fulfilling these requirements through the systematic population of the Life Sciences Data Archive. This program constitutes a formal system for the acquisition, archival and distribution of data for Life Sciences-sponsored experiments and investigations. The general goal of the archive is to acquire, preserve, and distribute these data using a variety of media which are accessible and responsive to inquiries from the science communities.

Fitts, M.↗
DOE OSTI2021

Exploring and enhancing the accuracy of interior-scaled Perdew–Zunger self-interaction correction

The Perdew–Zunger self-interaction correction (PZ-SIC) improves the performance of density functional approximations for the properties that involve significant self-interaction error (SIE), as in stretched bond situations, but overcorrects for equilibrium properties where SIE is insignificant. This overcorrection is often reduced by local scaling self-interaction correction (LSIC) of the PZ-SIC to the local spin density approximation (LSDA). Here, we propose a new scaling factor to use in an LSIC-like approach that satisfies an additional important constraint: the correct coefficient of the atomic number Z in the asymptotic expansion of the exchange–correlation (xc) energy for atoms. LSIC and LSIC+ are scaled by functions of the iso-orbital indicator z σ , which distinguishes one-electron regions from many-electron regions. LSIC+ applied to the LSDA works better for many equilibrium properties than LSDA-LSIC and the Perdew, Burke, and Ernzerhof generalized gradient approximation (GGA), and almost close to the strongly constrained and appropriately normed (SCAN) meta-GGA. LSDA-LSIC and LSDA-LSIC+, however, fail to predict interaction energies involving weaker bonds, in sharp contrast to their earlier successes. It is found that more than one set of localized SIC orbitals can yield a nearly degenerate energetic description of the same multiple covalent bond, suggesting that a consistent chemical interpretation of the localized orbitals requires a new way to choose their Fermi orbital descriptors. To make a locally scaled down SIC to functionals beyond the LSDA requires a gauge transformation of the functional’s energy density. Here, the resulting SCAN-sdSIC, evaluated on SCAN-SIC total and localized orbital densities, leads to an acceptable description of many equilibrium properties including the dissociation energies of weak bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2025

Why We Do What We Do: Data Reuse, Open Access, and Privacy in Data Management at the Life Sciences Data Archive

As custodian of the unique and irreplaceable collections of human subject research data generated by the Human Research Program and its predecessors throughout the agency’s history, the Life Sciences Data Archive (LSDA) is charged with protecting participants’ privacy and implementing their consent decisions as it provides retrospective data for use in new studies. This active, stewardship-focused approach to data management and preservation shapes the products that LSDA provides to researchers and the responsibilities of researchers in using the data and publishing their results. This presentation reviews how federal and agency mandates shape LSDA’s data management procedures and expectations for researchers. Topics covered will include LSDA’s movement towards implementation of the FAIR (Findable, Accessible, Interoperable, Reusable) principles and how the archive’s evolving data management practices support FAIR-ness; collaboration between LSDA and the Lifetime Surveillance of Astronaut Health (LSAH) project (the repository of astronaut medical data); LSDA’s response to the challenges of performing its stewardship role and maintaining trust given the public profiles of the subjects whose data it preserves; and the ever-increasing challenges to expectations of subject privacy stemming from the growing power and ubiquity of of data analysis and aggregation tools.

Data↗
NASA NTRSDate not supplied

Why We Do What We Do: Data Reuse, Open Access and Privacy in Data Management at the Life Sciences Data Archive

As custodians of the unique and irreplaceable collections of human subject research data generated by the Human Research Program and its predecessors throughout the agency’s history, the Life Sciences Data Archive (LSDA) is charged with protecting participants’ privacy and implementing their consent decisions as it provides retrospective data for use in new studies. This active, stewardship-focused approach to data management and preservation shapes the products that LSDA provides to researchers and the responsibilities of researchers in using the data and publishing their results. This presentation reviews how federal and agency mandates shape LSDA’s data management procedures and expectations for researchers. Topics covered will include LSDA’s movement towards implementation of the FAIR (Findable, Accessible, Interoperable, Reusable) principles and the archive’s evolving data management practices; collaboration between LSDA and the Lifetime Surveillance of Astronaut Health (LSAH) project (the repository of astronaut medical data); LSDA’s response to the challenges of performing its stewardship role and maintaining trust given the public profiles of the subjects whose data it preserves; and the ever-increasing challenges to expectations of subject privacy stemming from the growing power and ubiquity of data analysis and aggregation tools.

data management↗
NASA NTRS2014

Ames Life Science Data Archive: Translational Rodent Research at Ames

The Life Science Data Archive (LSDA) office at Ames is responsible for collecting, curating, distributing and maintaining information pertaining to animal and plant experiments conducted in low earth orbit aboard various space vehicles from 1965 to present. The LSDA will soon be archiving data and tissues samples collected on the next generation of commercial vehicles; e.g., SpaceX & Cygnus Commercial Cargo Craft. To date over 375 rodent flight experiments with translational application have been archived by the Ames LSDA office. This knowledge base of fundamental research can be used to understand mechanisms that affect higher organisms in microgravity and help define additional research whose results could lead the way to closing gaps identified by the Human Research Program (HRP). This poster will highlight Ames contribution to the existing knowledge base and how the LSDA can be a resource to help answer the questions surrounding human health in long duration space exploration. In addition, it will illustrate how this body of knowledge was utilized to further our understanding of how space flight affects the human system and the ability to develop countermeasures that negate the deleterious effects of space flight. The Ames Life Sciences Data Archive (ALSDA) includes current descriptions of over 700 experiments conducted aboard the Shuttle, International Space Station (ISS), NASA/MIR, Bion/Cosmos, Gemini, Biosatellites, Apollo, Skylab, Russian Foton, and ground bed rest studies. Research areas cover Behavior and Performance, Bone and Calcium Physiology, Cardiovascular Physiology, Cell and Molecular Biology, Chronobiology, Developmental Biology, Endocrinology, Environmental Monitoring, Gastrointestinal Physiology, Hematology, Immunology, Life Support System, Metabolism and Nutrition, Microbiology, Muscle Physiology, Neurophysiology, Pharmacology, Plant Biology, Pulmonary Physiology, Radiation Biology, Renal, Fluid and Electrolyte Physiology, and Toxicology. These experiment descriptions and data can be accessed online via the public LSDA website (http://lsda.jsc.nasa.gov) and information can be requested via the Data Request form at http://lsda.jsc.nasa.gov/common/dataRequest/dataRequest.aspx or by contacting the ALSDA Office at: Alison.J.French@nasa.gov

Life Sciences↗
NASA NTRS2015

Email-Based Informed Consent: Innovative Method for Reaching Large Numbers of Subjects for Data Mining Research

Since the 2010 NASA authorization to make the Life Sciences Data Archive (LSDA) and Lifetime Surveillance of Astronaut Health (LSAH) data archives more accessible by the research and operational communities, demand for data has greatly increased. Correspondingly, both the number and scope of requests have increased, from 142 requests fulfilled in 2011 to 224 in 2014, and with some datasets comprising up to 1 million data points. To meet the demand, the LSAH and LSDA Repositories project was launched, which allows active and retired astronauts to authorize full, partial, or no access to their data for research without individual, study-specific informed consent. A one-on-one personal informed consent briefing is required to fully communicate the implications of the several tiers of consent. Due to the need for personal contact to conduct Repositories consent meetings, the rate of consenting has not kept up with demand for individualized, possibly attributable data. As a result, other methods had to be implemented to allow the release of large datasets, such as release of only de-identified data. However the compilation of large, de-identified data sets places a significant resource burden on LSAH and LSDA and may result in diminished scientific usefulness of the dataset. As a result, LSAH and LSDA worked with the JSC Institutional Review Board Chair, Astronaut Office physicians, and NASA Office of General Counsel personnel to develop a "Remote Consenting" process for retrospective data mining studies. This is particularly useful since the majority of the astronaut cohort is retired from the agency and living outside the Houston area. Originally planned as a method to send informed consent briefing slides and consent forms only by mail, Remote Consenting has evolved into a means to accept crewmember decisions on individual studies via their method of choice: email or paper copy by mail. To date, 100 emails have been sent to request participation in eight HRP-funded studies. The development of the Remote Consent process, the laws allowing transmission of consent via electronic means, total metrics to date, and remaining challenges (e.g., response issues, use of International Partner data, biospecimens/genetic data) for the research use of LSAH/LSDA data will be described.

Lee, Lesley R.↗
NASA NTRSDate not supplied

NASA’s Human Data Repositories: An In Depth Look at the New Data Request Process

As NASA transitions its focus to travel back to the moon and on to new destinations, the need to ensure the capture, analysis, and application of research and medical data is of greater urgency than at any other previous time. In this era of limited resources and challenging schedules, the Human Research Program (HRP), based at NASA’s Johnson Space Center (JSC), recognizes the need to extract the greatest possible amount of information from the data already captured. To this end, the HRP Chief Scientist Office (CSO), HRP Program Planning and Control (PP&C) Office, and the Space Medicine Operations Division have been working together to make reuse of both research data and medical monitoring data more accessible to the user community through the Life Science Data Archive (LSDA) and the Lifetime Surveillance of Astronaut Health (LSAH) Repositories. The task of both LSDA and LSAH repositories is to acquire, preserve, and distribute retrospective research (LSDA) and medical (LSAH) data and information both within the NASA community and to the science community at large, for knowledge discovery, retrospective analysis, and planning of future research studies. An additional goal is to encourage collaboration with non-NASA institutions also faced with enhancing human performance in extreme environments. In September 2022, the LSDA website and its contents transitioned to a new NASA Life Sciences Portal (https://nlsp.nasa.gov/explore/lsdahome). This site continues to feature publicly releasable information such as non-attributable datasets, experiment descriptions (from Project Mercury to ISS, as well as from multiple flight analog missions), descriptions of medical monitoring data, and LSAH newsletters (1992 - 2022). The website also provides an updated portal to request additional research and medical data not accessible from the public website. This presentation will provide an in-depth look at the new system as it relates to finding and requesting retrospective data. We will also detail processes from making a request to delivering data for different types of data requests (i.e., attributable, or non-attributable). This includes descriptions of various approval boards, what information and actions the requestor is responsible for, and key milestones in making data available for reuse.

D. M. Thomas↗
NASA NTRSDate not supplied

Acquisition of and Access to Research Omics Data

Omics data are essential for understanding the myriad and complex effects of space environments on humans. To assure maximum benefit from these kinds of data, the NASA Human Research Program Data Management Plan stipulates that human omics data should be archived within and accessed through the NASA Life Sciences Portal (NLSP). The NLSP has the capability to acquire and provision access to omics (and other kinds of) research results for individual and ad-hoc groups of subjects at the direction of institutional review boards, or other authorizing bodies or individuals, per institutional, program and investigation-specific policies and procedures. However, because some single-subject omics data, like CT scans and other kinds of large, complex biomedical data, could be used to identify heretofore unknown risks to the subject’s health, or, in certain cases, be used to identify a subject, NASA Policy Directive 7170.1 describes various policies regarding the management of and access to “research genetic testing” data, which includes many kinds of omics data. For example, NPD 7170.1 prohibits access to human research genetic data by NASA personnel who make employment decisions for the subjects from whom the data were obtained. To meet the objective of acquiring research omics data for NLSP in compliance with the policies in NPD 7170.1 and other applicable NASA policies, we designed NOMADS (the NLSP Omics Multimodal Acquisition of Data System), a new component that supports the transfer of large research data files, including research genetic testing data, using one of several different transfer mechanisms. The choice of mechanism is made by the submitter of the data, with guiding information from the system, and is likely to often be determined in large part by the nature and source location of the data. For example, for small files where the source data files are not already stored in a cloud storage system, users are likely to prefer to transfer their data to the NLSP via a web browser. Conversely, for large sets of files already organized and stored in a cloud storage system, users may opt for NOMAD’s cloud-to-cloud transfer method. All omics datasets targeted for the NASA Life Sciences Data Archive must pass a variety of quality checks to ensure data integrity and adherence to the standards defined by the LSDA Data Submission Guidelines (DSG) (see https://nlsp.nasa.gov/explore/lsdahome/datasubmit). These include requirements that data are consistent with open standards established by the omics community. Non-compliant data will not be accepted however archivists are available to advise submitters on how to revise data submissions and re-submit until compliance is achieved. Following compliance with the LSDA DSG, omics data next undergo a variety of additional quality checks to ensure the data meet omics community standards. Domain specific Omics data quality control tools and techniques are continually evolving and linked to the advancements in omics assays utilized and thus, the tools and techniques utilized by the LSDA for data quality control and validation will need to be sustained accordingly. All human omics data will be access controlled according to the policies described above, and requiring IRB approval for any additional access grants once the data are acquired (including access for analysis using the NLSP workspace tools).

Omics↗
NASA NTRS2024

Acquisition of and Access to Research Omics Data

Omics data are essential for understanding the myriad and complex effects of space environments on humans. To assure maximum benefit from these kinds of data, the NASA Human Research Program Data Management Plan stipulates that human omics data should be archived within and accessed through the NASA Life Sciences Portal (NLSP). The NLSP has the capability to acquire and provision access to omics (and other kinds of) research results for individual and ad-hoc groups of subjects at the direction of institutional review boards, or other authorizing bodies or individuals, per institutional, program and investigation-specific policies and procedures. However, because some single-subject omics data, like CT scans and other kinds of large, complex biomedical data, could be used to identify heretofore unknown risks to the subject’s health, or, in certain cases, be used to identify a subject, NASA Policy Directive 7170.1 describes various policies regarding the management of and access to “research genetic testing” data, which includes many kinds of omics data. For example, NPD 7170.1 prohibits access to human research genetic data by NASA personnel who make employment decisions for the subjects from whom the data were obtained. To meet the objective of acquiring research omics data for NLSP in compliance with the policies in NPD 7170.1 and other applicable NASA policies, we designed NOMADS (the NLSP Omics Multimodal Acquisition of Data System), a new component that supports the transfer of large research data files, including research genetic testing data, using one of several different transfer mechanisms. The choice of mechanism is made by the submitter of the data, with guiding information from the system, and is likely to often be determined in large part by the nature and source location of the data. For example, for small files where the source data files are not already stored in a cloud storage system, users are likely to prefer to transfer their data to the NLSP via a web browser. Conversely, for large sets of files already organized and stored in a cloud storage system, users may opt for NOMAD’s cloud-to-cloud transfer method. All omics datasets targeted for the NASA Life Sciences Data Archive must pass a variety of quality checks to ensure data integrity and adherence to the standards defined by the LSDA Data Submission Guidelines (DSG) (see https://nlsp.nasa.gov/explore/lsdahome/datasubmit). These include requirements that data are consistent with open standards established by the omics community. Non-compliant data will not be accepted however archivists are available to advise submitters on how to revise data submissions and re-submit until compliance is achieved. Following compliance with the LSDA DSG, omics data next undergo a variety of additional quality checks to ensure the data meet omics community standards. Domain specific Omics data quality control tools and techniques are continually evolving and linked to the advancements in omics assays utilized and thus, the tools and techniques utilized by the LSDA for data quality control and validation will need to be sustained accordingly. All human omics data will be access controlled according to the policies described above, and requiring IRB approval for any additional access grants once the data are acquired (including access for analysis using the NLSP workspace tools).

Omics↗
DOE OSTI2023

Change of Electrical and Transport Properties of Nickel Oxide by Carrier Concentration and Temperature through First-Principle Calculations

Abstract Nickel is typically used as one of the main components in electrical contact devices or connectors. Nickel oxide (NiO) is usually formed on the surfaces of electrodes and can negatively impact system performance by introducing electrical contact resistance. The thermal, electrical, and transport properties of NiO, as a Mott insulator or a p-type semiconductor, can be altered by operating and environmental conditions such as temperature and stress/strain by contact. In this study, we investigate the fundamental material properties of NiO through the first-principle calculations. First, we obtain and compare the lattice parameter, magnetic moment, and electronic structure for NiO via the WIEN2K simulations with four different potentials (i.e., GGA, GGA + U, LSDA, and LSDA + U). Then, using the WIEN2K simulation results with LSDA + U potential that produces a highly accurate bandgap for NiO, we calculate the electrical conductivity and electrical part of the thermal conductivity of nickel and NiO as a function of temperature and carrier concentration through the BoltzTraP simulations. Systematic simulation results revealed that the electrical conductivity relative to the relaxation time for NiO increases with the carrier concentration, while it shows a slightly decreasing trend with temperature under a fixed carrier concentration. By contrast, the electrical part of the thermal conductivity shows an increasing trend considering carrier concentration and temperature.

Shah, Nayem Md. Reza↗
DOE OSTI2022

Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer

The SCAN (strongly constrained and appropriately normed) meta-generalized gradient approximation (meta-GGA), which satisfies all 17 exact constraints that a meta-GGA can satisfy, accurately describes equilibrium bonds that are normally correlated. With symmetry breaking, it also accurately describes some sd equilibrium bonds that are strongly correlated. While sp equilibrium bonds are nearly always normally correlated, the C 2 singlet ground state is known from correlated wave function theory to be a rare case of strong correlation in an sp equilibrium bond. Earlier work that calculated atomization energies of the molecular sequence B 2 , C 2 , O 2 , and F 2 in the local spin density approximation (LSDA), the Perdew–Burke–Ernzerhof (PBE) GGA, and the SCAN meta-GGA, without symmetry breaking in the molecule, found that only SCAN was accurate enough to reveal an anomalous under-binding for C 2 . Here, this work shows that spin symmetry breaking in singlet C 2 , which involves the appearance of net up- and down-spin densities on opposite sides (not ends) of the bond, corrects that underbinding, with a small SCAN atomization-energy error more like that of the other three molecules, suggesting that symmetry breaking with an advanced density functional might reliably describe strong correlation. This article also discusses some general aspects of symmetry breaking and the insights into strong correlation that symmetry breaking can bring. The normally correlated low-lying triplet excited state has the right vertical excitation energy in SCAN but not in LSDA or PBE, where the triplet is a false ground state. Fractional occupation numbers are found only for the symmetry-unbroken singlet and only in LSDA and PBE GGA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Fermi–Löwdin orbital self-interaction correction of adsorption energies on transition metal ions

Density functional theory (DFT)-based descriptions of the adsorption of small molecules on transition metal ions are prone to self-interaction errors. Here, we show that such errors lead to a large over-estimation of adsorption energies of small molecules on Cu + , Zn + , Zn 2+ , and Mn + in local spin density approximation (LSDA) and Perdew, Burke, Ernzerhof (PBE) generalized gradient approximation calculations compared to reference values computed using the coupled-cluster with single, doubles, and perturbative triple excitations method. These errors are significantly reduced by removing self-interaction using the Perdew–Zunger self-interaction correction (PZ-SIC) in the Fermi–Löwdin Orbital (FLO) SIC framework. In the case of FLO-PBE, typical errors are reduced to less than 0.1 eV. Furthermore, analysis of the results using DFT energies evaluated on self-interaction-corrected densities [DFT(@FLO)] indicates that the density-driven contributions to the FLO-DFT adsorption energy corrections are roughly the same size in DFT = LSDA and PBE, but the total corrections due to removing self-interaction are larger in LSDA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗