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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Heat Transfer Fluids as Co‐Diluents in Localized High‐Concentration Electrolytes for High‐Rate Lithium Metal Batteries With Enhanced Safety

Localized high-concentration electrolytes (LHCEs) have been identified as promising electrolyte formulations for lithium metal batteries, due to their effective interphase formation and promotion of compact Li deposition, yet their practical implementation is often limited by reduced ion transport kinetics. In this study, two industrially established fluorinated ethers are identified for the first time in battery research as effective co-diluents as they combine a broad electrochemical stability window with a low viscosity and intrinsic non-flammability. Incorporating these components, commonly used as heat transfer fluids, yields safer, less flammable electrolyte formulations with enhanced ion mobilities. In particular, the ternary co-diluent formulation shows improved ion mobility by reducing the electrolyte's viscosity while limiting excessive ion clustering. Based on the improved electrolyte transport kinetics, lower overvoltages and higher Coulombic efficiencies at current densities ≥ 1 mA cm −2 are achieved with the ternary co-diluent blend, resulting in markedly extended cycle life in an application-oriented zero-excess pouch cell compared with the baseline system. Complementary electrochemical and ex situ analysis of harvested electrodes at moderate current densities reveals no discernible differences in interphase morphology and composition, suggesting enhanced ion mobility as the primary cause of the improved high-rate performance.

electrolyte diluent↗
DOE OSTI2022

Optimize heat prosumers' economic performance under current heating price models by using water tank thermal energy storage

Due to heat prosumers' dual roles of heat producer and heat consumer, the future district heating (DH) systems will become more flexible and competitive. However, the current heating price models have not yet supported the reverse heat supply from prosumers to the central DH system, which means the prosumers would gain no economic benefit from supplying heat to the central DH system. These unidirectional heating price models will reduce interest in prosumers, and thus hinder the promotion of prosumers in DH systems. This study aimed to optimize prosumers' economic performance under the current heating price models by introducing water tank thermal energy storage (WTTES). A dynamic optimization problem was formulated to explore prosumers' economic potentials. The size parameter of WTTESs was swept in prosumers to obtain the optimal storage size considering the trade-off between the payback period and the heating cost saving. The proposed method was tested on a campus DH system in Norway. The results showed that the prosumer's annual heating cost was saved up to 9%, and the investment of WTTES could be recovered in less than ten years. This study could provide guidelines on improving prosumers' economic performance and promote the development of prosumers during the transformation period of DH systems.

Li, H↗
DOE OSTI2022

Sensitivity Effects of Hollow Glass Micro-Balloon Doping on RDX-Based Explosives

Sensitivity to initiation is an important characteristic of high explosives. Many chemical and physical properties are fine-tuned to deliver an energetic material that behaves according to the user’s specifications exactly. In some cases, it is advantageous to study the effects that non energetic additives have on the performance of an explosive material. Following on the promising results obtained in other experiments, a study is conducted on the effects of hollow glass micro-balloons (bubbles, spheres), or HGMB, on a material’s sensitivity. Threshold test data is compared between several formulations of explosives. The control formulation is an RDX-based explosive with a non-energetic binder, and the test formulations are identical in composition, but with the addition of HGMB, up to 6% by volume. Safety testing of the new HGMB-doped explosive formulations is conducted to ensure they can be produced and handled safely prior to intentional detonation. This experiment utilizes an attenuation card of varying thicknesses between the initiator and the test article to attenuate the shock imparted, and a witness plate is analyzed for each test article to determine a GO or NO GO result. The data collected and the conclusions of this study affect how additives like HGMB are utilized in future explosive sensitivity threshold experiments.

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

Approximating a linear multiplicative objective in watershed management optimization

Implementing management practices in a cost-efficient manner is critical for regional efforts to reduce the amount of pollutants entering the Chesapeake Bay. We study the problem of selecting a subset of practices that minimizes pollutant load—subject to budgetary and environmental constraints—as simulated in a widely used regulatory watershed model. Mimicking the computation of pollutant load in the regulatory model, we formulate this problem as a continuous optimization model with a linear multiplicative objective function and linear constraints. To lay the groundwork for incorporating additional stakeholder requirements in the future, especially those that would require integer variables, we present and study a continuous linear optimization model that approximates the nonlinear model. The linear model, which requires an exponential number of variables, arises naturally as an alternative model for the same underlying physical process. We examine the theoretical behavior of these optimization models and investigate restrictions of the linear model to handle its large number of variables. Through extensive computational tests on real and randomly generated instances, we demonstrate that the linear model and its restrictions provide optimal solutions close to those of the nonlinear model in practice, despite poor approximation properties in the worst case. We conclude that the linear model—together with our approach to handling its large number of variables—provides a viable framework from which to extend the optimization model to better meet the needs of the Chesapeake Bay watershed management stakeholders.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Melting and Re-Freezing Leads to Irreversible Changes in the Morphology and Molecular-Level Dynamics of Pfizer-BioNTech COVID-19 Vaccine

As an mRNA-based vaccine, the Pfizer-BioNTech COVID-19 vaccine has stringent cold storage requirements to preserve functionality of the mRNA active ingredient. To this end, lipid components of the vaccine formulation play an important role in stabilizing and protecting the mRNA molecule for long-term storage. The purpose of the current study was to measure molecular-level dynamics as a function of temperature in the Pfizer-BioNTech COVID-19 vaccine to gain microscopic insight into its thermal stability. Materials and Methods: We used quasielastic and inelastic neutron scattering to probe (1) the vaccine extracted from the manufacturer-supplied vials and (2) unperturbed vaccine in the original manufacturer-supplied vials. The latter measurement was possible due to the high penetrative power of neutrons. Upon warming from the low-temperature frozen state, the vaccine in its original form exhibits two-step melting, indicative of a two-phase morphology. Once the melting is completed (above 0 °C), vaccine re-freezing cannot restore its original two-phase state. This observation is corroborated by the changes in the molecular vibrational spectra. The molecular-level mobility measured in the resulting single-phase state of the re-frozen vaccine greatly exceeds the mobility measured in the original vaccine. Even a brief melting (above 0 °C) leads to an irreversible alteration of the two-phase morphology of the original vaccine formulation. Re-freezing of the vaccine results in a one-phase morphology with much increased molecular-level mobility compared to that in the original vaccine, suggesting irreversible deterioration of the vaccine’s in-storage stability. Neutron scattering can be used to distinguish between the vibrational spectra characteristic of the original and deteriorated vaccines contained in the unperturbed original manufacturer-supplied vials.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Comparative Study of Vinylene Carbonate and Lithium Difluoro(oxalate)borate Additives in a SiO x /Graphite Anode Lithium-Ion Battery in the Presence of Fluoroethylene Carbonate

The SiO x /graphite composite is recognized as a promising anode material for lithium-ion batteries (LIBs), owing to the high theoretical capacity of SiO x combined with the excellent stability of graphite. However, the inherent disadvantage of volume expansion in silicon-based anodes places significant challenges on the solid electrolyte interphase (SEI) and severely degrades the electrochemical performance. Rational formulation of electrolyte, including its additives, is crucial in accommodating and optimizing the composition of the SEI and enhancing the cell performance. In this work, we present a comparative study of vinylene carbonate (VC) and lithium difluoro(oxalate)borate (LiDFOB) additives combined with fluoroethylene carbonate (FEC) in the electrolyte for SiO x /graphite∥LiNi 1–x–y–z Co x Mn y Al z O 2 full cells. VC outperformed LiDFOB as an additive, delivering higher capacity cycling, higher Coulombic efficiency, and better cycle stability up to 400 cycles. XPS and impedance analyses reveal that LiDFOB contributed to SEI/CEI with both a lower proportion of LiF and a higher proportion of poly(VC), which tended to produce higher cell impedance. XRD and XANES further indicated that using the LiDFOB additive, the NCMA cycled to a shallower degree than that of the VC additive. Although the VC additive maintained a higher capacity up to 400 cycles, microstrain and SEM analyses show a higher strained NCMA along with clear evidence of cracking over the surface of the NCMA particle in VC-based electrolyte but not in LiDFOB. In conclusion, this suggests that the negative influence of LiDFOB at the anode (inferior SEI) supersedes the negative impact of both a cracked NCMA and a deeper cycled NCMA and SiO x -based anode.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Hepatic transcriptome analyses of juvenile white bass ( Morone chrysops ) when fed diets where fish meal is partially or totally replaced by alternative protein sources

White bass (Morone chrysops) are a popular sportfish throughout the southern United States, and one parent of the commercially-successful hybrid striped bass (M. chrysops male x M. saxatilis female). Currently, white bass are cultured using diets formulated for other carnivorous fish, such as largemouth bass (Micropterus salmoides) or hybrid striped bass and contain a significant percentage of marine fish meal. Since there are no studies regarding the utilization of alternative proteins in this species, we evaluated the global gene expression of white bass fed diets in which fish meal was partially or totally replaced by various combinations of soybean meal, poultry by-product meal, canola meal, soy protein concentrate, wheat gluten, or a commercial protein blend (Pro Cision™). Six isonitrogenous (40% protein), isolipidic (11%), and isocaloric (17.1 kJ/g) diets were formulated to meet the known nutrient and energy requirements of largemouth bass and hybrid striped bass using nutrient availability data for most of the dietary ingredients. One of the test diets consisted exclusively of plant protein sources. Juvenile white bass (40.2 g initial weight) were stocked into a flow-through aquaculture system (three tanks/diet; 10 fish/tank) and fed the test diets twice daily to satiation for 60 days. RNA sequencing and bioinformatic analyses revealed significant differentially expressed genes between all test diets when compared to fish meal control. A total of 1,260 differentially expressed genes were identified, with major ontology relating to cell cycle and metabolic processes as well as immune gene functions. This data will be useful as a resource for future refinements to moronid diet formulation, as marine fish meal becomes limiting and plant ingredients are increasingly added as a reliable protein source

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Performance Evaluation of AG-1 FC HEPA Filters and Medium in Nuclear Complex Facilities - 20434

High Efficiency Particulate Air (HEPA) filters are credited as the final barrier against the release of radioactive aerosol contamination in nearly every operating U. S. Department of Energy (DOE) and National Nuclear Security Agency (NNSA) nuclear facility. The Institute for Clean Energy Technology (ICET) at Mississippi State University maintains a research program that studies various aspects of these components of containment systems and seeks to answer key questions from across the industry. This programmatic overview will include results from recent and ongoing studies, including a study on filter design and performance envelope, degradation due to aging or fatigue, fire event impact on HEPA filters, and accelerated aging of medium and component parts. ICET has completed a study helping to define the threshold for combined elevated temperature and relative humidity resistance of separator style and separator-less style HEPA filters that are used in DOE complexes. The study provides experimental data that considers elevated temperature, elevated relative humidity (RH), and target differential pressure (dP) in an attempt to gain a better understanding or more comprehensive insight into the operating envelope of different configurations of ASME (American Society for Mechanical Engineers) AG-1 Section FC filters. Test variables including air temperature ranges of 48.88 deg. C, 54.44 deg. C, or 60 deg. C (120, 130, or 140 deg. F); air RH ranges including 60-70%, 80%, or 90+% with initial filter dP of either 497.68 Pa, 746.52 Pa, or 995.36 Pa (2 inches water column (in. w. c.), 3 in. w. c., or 4 in. w. c.) included for full bracketing of each set of conditions. A study examining the effects of aging and fatigue on nuclear grade HEPA filters and medium elucidates the physical properties of media along with testing of new and aged ASME AG-1 HEPA filters. In addition to performing autopsies of the tested, aged filters to help better understand the service life of their performance, newly designed accelerated aging chambers allow new medium to undergo accelerated aging and exposure treatments. Evaluation of degradation in physical properties and functionality requires a high population of aged filters of different ages, designs, manufacturers, and operational histories. The limited availability of this population and the impropriety of looking solely at formulations and components from past years requires experimental design that will provide foresight into future filter performance. This undertaking therefore involves not only properties analysis of aged medium from different operational histories, ages, designs, and manufacturers, but also prescience in analytical goals via accelerated aging studies of newly manufactured media. A more complete understanding of the mechanisms of degradation from past formulations as well as current and future formulations is possible. Accelerated Aging of newly manufactured media utilizes exposure treatments based on the Arrhenius equation to artificially age medium and therefore glimpse into the future. Evaluation of current media properties This testing allows for the comparison of performance and durability of new filters under upset or design basis conditions with aged filters that were in service under ambient conditions and other aged filters retained in storage. Susceptibility of HEPA filters to the effects of combustion byproducts, heat, and water is also being studied in an attempt to gain understanding on the prevention of filter failures during fire events in nuclear facilities. ICET seeks to determine the effect of filter performance due to smoke loading using characterized smoke from variable fuel compositions, geometries, and loads; the smoke capacity of various filters with different burning conditions, heat release rates and transport, as well as mass transport from the air stream will be studied in low flow containment systems. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Modular Processing of Flare Gas for Carbon Nanoproducts

This project demonstrated the technical viability and economic promise of a modular system for converting flared natural gas into valuable carbon nanoproducts (CNPs) through catalytic chemical vapor deposition (CVD). All major project milestones were successfully completed, including reactor design and commissioning, catalyst development, process optimization, technoeconomic analysis, and application testing in concrete systems. The overarching goal was to create a scalable, field-deployable process that valorizes stranded methane by producing high-value carbon materials for use in cementitious composites. At the lab scale, the team designed and built a fluidized bed reactor optimized for use with silica fume-supported nickel catalysts synthesized via atomic layer deposition (ALD). A statistically designed sintering study enabled precise tuning of nickel nanoparticle size, identifying the influence of oxygen partial pressure, time, and temperature on catalyst morphology and performance. These insights allowed the team to target catalyst conditions that maximize carbon nanofilament growth. Subsequent CVD experiments achieved up to 31.8 wt% carbon deposition under optimized conditions, with TEM confirming the presence of nanofilament structures and sustained hydrogen evolution during reaction. Reactor upgrades and empirical fluidization studies supported the development of reliable, repeatable experimental protocols. The modular pilot-scale skid reactor was fully constructed, instrumented, and commissioned. Capable of operating at 675–800°C and pressures up to 290 psig, the system was designed for continuous operation at a carbon production rate of 1 kg/hr. Initial demonstration runs confirmed solids handling, thermal control, and system leak-tightness, although a critical reactor component (the downfeed tube) was inadvertently omitted during final assembly. This omission limited gas–solid contact and prevented meaningful carbon deposition during pilot-scale CVD runs. Nonetheless, the system operated safely under design conditions, and the root cause of performance limitations was clearly identified. Complementary work on UHPC formulations demonstrated that small additions of carbon nanoproducts, including those derived from flare gas, can significantly enhance mechanical performance while preserving workability. A comprehensive study of CNF dispersion techniques and mix design optimization led to a clear protocol for integrating these nanomaterials into concrete. Incorporation of CNPs improved flexural toughness and reduced porosity, supporting their use in high-performance infrastructure applications. A technoeconomic analysis (TEA) confirmed that this process can produce CNP-loaded catalyst material at a levelized cost below $\$$7/kg across a range of catalyst loadings and reaction yields. With estimated market values for the carbon composite product ranging from $\$$14 to over $\$$60/kg, and the ability to blend CNPs into concrete at sub-percent levels with less than 10% added cost, the system presents a compelling economic case. While additional engineering work is needed to optimize fluidization and heat transfer at scale, this project establishes a strong foundation for commercial development. The process is not only technically sound but also economically promising, representing a viable pathway for flare gas mitigation through modular carbon nanomaterial production.

03 NATURAL GAS↗
DOE OSTI2021

An optimization-based approach to parameter learning for fractional type nonlocal models

Nonlocal operators of fractional type are a popular modeling choice for applications that do not adhere to classical diffusive behavior; however, one major challenge in nonlocal simulations is the selection of model parameters. In this study we propose an optimization-based approach to parameter identification for fractional models with an optional truncation radius. We formulate the inference problem as an optimal control problem where the objective is to minimize the discrepancy between observed data and an approximate solution of the model, and the control variables are the fractional order and the truncation length. For the numerical solution of the minimization problem we propose a gradient-based approach, where we enhance the numerical performance by an approximation of the bilinear form of the state equation and its derivative with respect to the fractional order. Several numerical tests in one and two dimensions illustrate the theoretical results and show the robustness and applicability of our method.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Experiential findings for sustainable software ecosystems to support experimental and observational science

In the search for a sustainable approach for software ecosystems that supports experimental and observational science (EOS) across Oak Ridge National Laboratory (ORNL), we conducted a survey to understand the current and future landscape of EOS software and data. This paper describes the survey design we used to identify significant areas of interest, gaps, and potential opportunities, followed by a discussion on the obtained responses. The survey formulates questions about project demographics, technical approach, and skills required for the present and the next five years. Here, the study was conducted among 38 ORNL participants between June and July of 2021 and followed the required guidelines for human subjects training. We plan to use the collected information to help guide a vision for sustainable, community-based, and reusable scientific software ecosystems that need to adapt effectively to: (i) the evolving landscape of heterogeneous hardware in the next generation of instruments and computing (e.g. edge, distributed, accelerators), and (ii) data management requirements for data-driven science using artificial intelligence.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

3D Printing of Polyelectrolyte Complex-Integrated Photocurable Hydrogel Resins

In this study, we developed a photocurable hydrogel resin incorporating a polyelectrolyte complex (PEC) for 3D printing. Acrylamide-based monomers were formulated with varying PEC contents (0–15 wt %) in an aqueous KBr medium to fabricate patterned porous hydrogel structures. The morphology of printed hydrogels was characterized by field-emission scanning electron microscopy and energy-dispersive X-ray spectroscopy. Notably, the PEC5 and PEC10 formulations exhibited optimal thermal stability and compressive properties, attributed to the homogeneous distribution of PEC domains within the hydrogel matrix. Furthermore, dye adsorption experiments demonstrated excellent removal efficiency, highlighting the potential of PEC-containing hydrogels for environmental remediation applications, particularly in the treatment of dye-contaminated wastewater.

Yang, Jinchul [University of Tennesse Knoxville]↗
DOE OSTI2023

Multi-timescale operations of nuclear-renewable hybrid energy systems for reserve and thermal product provision

In this paper, an optimal operation strategy of a nuclear-renewable hybrid energy system (N-R HES), in conjunction with a district heating network, is developed within a comprehensive multi-timescale electricity market framework. The grid-connected N-R HES is simulated to explore the capabilities and benefits of N-R HES of providing energy products, different reserve products, and thermal products. An N-R HES optimization and control strategy is formulated to exploit the benefits from the hybrid energy system in terms of both energy and ancillary services. A case study is performed on the customized NREL-118 bus test system with high renewable penetrations, based on a multi-timescale (i.e., three-cycle) production cost model. Both day-ahead and real-time market clearing prices are determined from the market model simulation. In conclusion, the results show that the N-R HES can contribute to the reserve requirements and also meet the thermal load, thereby increasing the economic efficiency of N-R HES (with increased revenue ranging from 1.55% to 35.25% at certain cases) compared to the baseline case where reserve and thermal power exports are not optimized.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2023

Maximizing ion dynamics and electrochemical performance of ionic liquid-acetonitrile electrolyte in Ti 3 C 2 T x MXene

Modification of the structure and morphology of MXene electrodes and the formulation of the electrolytes used in their supercapacitor configurations are significant factors affecting the performance of electrochemical devices. In this study, we investigated the electrochemical performance and ion dynamics of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide, [EmimTFSI], ionic liquid in the presence of acetonitrile (ACN) at different concentrations in Ti 3 C 2 T x MXene supercapacitor. We found an optimum concentration of ACN, at which more cations from the ionic liquid attach to the MXene electrode surface, providing higher electrochemical performance. This higher capacitance is also associated with increased microscopic dynamics of the cation away from the pore wall. These findings give a guideline to optimize the performance of MXene-based supercapacitors using organic solvents-ionic liquid-based electrolyte systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

VAST: the Void Analysis Software Toolkit

Voids are expansive regions in the universe containing significantly fewer galaxies than surrounding galaxy clusters and filaments. They are a fundamental feature of the cosmic web and provide important information about galaxy physics and cosmology. For example, correlations between voids and luminous tracers of large-scale structure improve constraints on the expansion of the universe as compared to using tracers alone, and numerous studies have shown that the void environment influences the evolution of galaxies. However, what constitutes a void is vague and formulating a concrete definition to use in a void-finding algorithm is not trivial. As a result, several different algorithms exist to identify these cosmic underdensities. Our Void Analysis Software Toolkit, or VAST, provides Python 3 implementations of two such algorithms: VoidFinder and V 2 . This consolidation of two popular void-finding algorithms allows the user to, for example, easily compare the results of their analysis using different void definitions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Resilient co-expansion planning between gas and electric distribution networks against natural disasters

Resiliently designed and constructed integrated gas-electric distribution networks (GEDNs) against natural disasters are crucial to social welfare. In this study, a two-stage robust optimisation-based co-expansion planning model is proposed to attain an integrated GEDN with a given resilience level, by optimising the investment strategies of hardening and selective expansion of power distribution feeders and natural gas pipelines, as well as the location and capacity of natural-gas-fired distributed generation. In the first stage, the overall annual investment and operation cost is minimised under normal operation conditions while in the second stage, the feasibility of the investment decisions under the identified worst-case natural disaster scenario is checked with an adjustable load shedding cost criterion. The proposed model is formulated as a mixed integer second-order cone programming problem with the column and constraint generation algorithm employed to seek the optimal solution. Case studies on two integrated GEDNs demonstrate the performance of the proposed methodology.

Zou, Bo↗
DOE OSTI2026

Formulation and Performance Evaluation of Epoxy Sealant Systems for Double-Shell Tank Bottom Refurbishment

The performance of epoxy sealants used in the refurbishment of double-shell tank (DST) systems requires balancing processability, thermomechanical stability, and adhesion to cementitious substrates. This study incorporates Heloxy 8 as a reactive diluent into Westlake 862 epoxy to tailor workability and cured-state properties. Rheological time-sweep analysis demonstrates that increasing the diluent content significantly reduces complex viscosity and extends workability, thereby improving pumpability and flow for large-area applications. However, the targeted 2-hour processing window is not fully achieved. Differential scanning calorimetry (DSC) confirms that all formulations cure at room temperature to glass transition temperatures ( T g ) at least 20 °C above the maximum DST operating temperature (27 °C), thereby ensuring service in the glassy regime. Dynamic mechanical analysis (DMA) reveals formulation-dependent reductions in tan delta and increases in storage modulus, indicating increasingly elastic and mechanically stable networks with diluent incorporation. Pull-off adhesion testing shows that modified formulations (70–90% Westlake epoxy) exhibit significantly higher adhesion strengths than the unmodified system. Grout cohesive failure indicates that interfacial bonding exceeds substrate strength. Collectively, these results demonstrate that controlled reactive diluent incorporation enables optimization of processing behavior, interfacial adhesion, and thermomechanical performance, supporting the suitability of the modified epoxy systems as durable sealant layers for cementitious barrier applications in hazardous waste containment infrastructure.

Differential scanning calorimetry↗
DOE OSTI2020

Correlation matrix renormalization theory in multi-band lattice systems

An appropriate treatment of electronic correlation effects plays an important role in accurate descriptions of physical and chemical properties of real materials. The recently proposed correlation matrix renormalization theory with sum rule correction (CMR) for studying correlated-electron materials has shown good performance in molecular systems and a periodic hydrogen chain in comparison with various quantum chemistry and quantum Monte Carlo calculations. Additionally, this work gives a detailed formulation and computational code implementation of CMR in multi-band periodic lattice systems. This lattice CMR ab initio theory is highly efficient, has no material specific adjustable parameters, and has no double counting issues faced by the hybrid approaches like LDA + U, DFT + DMFT and DFT + GA type theories. Benchmark studies on materials with s and p orbitals in this study show that CMR in its current implementation consistently performs well for these systems as the electron correlation increases from the bonding region to the bond breaking region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗