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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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Theoretical Investigation of the Electronic, Structural, Optical and Thermodynamic Properties of La x Sr 1-x TiO 3 (x=0, 0.125, 0.25)
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Interfacial Electronic Structure of C60/ClAlPc on a MoO3 Layer After Thermal Treatment
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FeSi binary alloy electronic structure low-Si dataset (1024 atoms)
This dataset contaims the calculated atomic charge density, atomic magnetic moment, and total energy for 1600 configurations of iron-silicon (Fe-Si) binary alloys body-centered cubic (BCC) structures at 3, 6, and 9% Si. These large scale (1024 atom) ab initio calculations were produced with the LSMS code on the OLCF Summit supercomputer. LSMS GitHub repository: https://github.com/mstsuite/lsms
Electronic structure and ultrafast charge carrier dynamics of Zn clusters supported on a p-Si(100) surface
© OSA 2017. Femtosecond XUV photoemission spectroscopy is employed to monitor the non-metal to metal transition of Zn clusters grown on p-Si(100) as well as the ultrafast charge migration, trapping, and recombination at the surface.
Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods
Abstract The errors in atomization energies (
Electronic structure of technologically important interfaces and heterostructures
Not provided.
Three-dimensionality of the Bulk Electronic Structure in WTe2
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Anonymous referee report of ''Electronic structure and chemical bond nature in Cs 2 PuO 2 Cl 4 ''
This is a combined experimental and theoretical study of the compound Cs 2 PuO 2 Cl 4 , using X-ray Photoelectron Spectroscopy (XPS) and Relativistic Discrete Variation (RDV) calculations.
Improved Dielectric Solvation Model for Electronic Structure Calculations
This project was originally funded for the three year period from 09/01/2009 to 08/31/2012. Subsequently a No-Cost Extension was approved for a revised end date of 11/30/2013. The primary goals of the project were to develop continuum solvation models for nondielectric short-range interactions between solvent and solute that arise from dispersion, exchange, and hydrogen bonding. These goals were accomplished and are reported in the five peer-reviewed journal publications listed in the bibliography below. The secondary goals of the project included derivation of analytic gradients for the models, improvement of the cavity integration scheme, application of the models to the core-level spectroscopy of water, and several other miscellaneous items. These goals were not accomplished because they depended on completion of the primary goals, after which there was a lack of time for any additional effort.
Graph Partitioning using the D-Wave for Electronic Structure Problems
Motivated by graph-based methods of quantum molecular dynamics simulations, we show "proof of principle" results on example graphs and materials system.
Final Technical Report for Quantum Embedding for Correlated Electronic Structure in Large Systems and the Condensed Phase
This is the final technical report. We briefly describe some selected results below. Developments in density matrix embedding. DMET is a quantum embedding theory that we introduced at the beginning of the last funding period, around 2012-2013. Since the first DMET papers, which demonstrated proof-of- principle calculations on the Hubbard model and hydrogen rings, we have carried out a number of different developments, including: Extending the DMET technology to compute broken symmetry phases, including magnetic phases and super- conductivity (Pub. 13); Calibrating the accuracy of DMET and its cluster size convergence against other methods, and formulation of a dynamical cluster analog (Pubs. 4, 10) (see Fig. 1); Implementing DMET for ab-initio molecular calculations, and exploring different self-consistency criteria (Pubs. 9, 14); Using embedding to defi ne quantum classical interfaces Pub. 2; Formulating DMET for spectral functions (Pub. 7) (see Fig. 1); Extending DMET to coupled fermion-boson problems (Pub. 12). Together with these embedding developments, we have also implemented a wide variety of impurity solvers within our DMET framework, including DMRG (Pub. 3), AFQMC (Pub. 10), and coupled cluster theory (CC) (Pub. 9).
Exploring the Actinide Series from Periodic Trends to Electronic Structure and Bonding
No abstract provided.
Advanced Electronic Structure Methods for Heterogeneous Catalysis and Separation of Heavy Metals
For code optimizations on Theta, graphene sheet systems were used for benchmarking purposes. Graphene sheets are of interest to researchers in the area of microlubricants. The proposed scientific applications for this project were not achievable with the support awarded for this project. The performance improvements on Theta reported in this work will directly support the scientific applications described in our recently submitted 2018 INCITE proposal.
Multiple Scattering Theory for Dense Plasma Electronic Structure [PowerPoint]
The presentation describes the motivation for and work done on an ab initio DFT method for dense plasmas, ending with a description of the remaining work to be done.
Electronic Structure and Spin Correlations in Novel Magnetic Structures
The research has advanced understanding of the interrelation between the crystal structure and magnetism in several materials which are or can be of interest for the development of improved, specialized or more cost-effective permanent magnets, as well as in selected materials for biomedical and catalytic applications. Fundamental aspects of ferromagnetism were investigated for Mn-Ge, Co-V and Co-Ge nanoclusters and for melt-spun Co-Sn alloys. New solution-chemistry synthesis methods were designed and tested for Fe-Pt, Fe3C and Fe3O4 nanoparticles. Off-stoichiometric Laves phases in the Fe-Si-Zr, Fe-Nb and Fe-Ta systems, as well as Fe5(Si,Ge)B2 compounds were assessed as new rare-earth-free permanent magnet materials; all except the Fe-Si-Zr Laves phases were found to be promising enough to merit a further exploration. A new method for manufacturing rare-earth-free magnets based on the MnBi compound was developed; by purposely avoiding oxidation-sensitive fine single-crystalline powders, the new method yields magnets with a 50% larger energy storage capacity. Studies of rare-earth-lean permanent-magnet materials (lean compared to the currently predominant Nd-Fe-B materials) were focused on the tetragonal compound of the ThMn12 structure type and included both discovery and characterization of new formulations and exploration of new fabrication/processing techniques. Among the most significant achievements were successful preparation of a vanadium-lean SmFe11V compound, the first observation of thermomechanically induced texture in nanocrystalline Sm(Fe,V)12 alloys, and a breakthrough reduction-diffusion synthesis of Sm1-xZrx(Fe0.8Co0.2)11.2Ti0.8 single-crystal particles with a coercivity as high as 12.6 kOe. Several experiments aimed at improvement of the Nd-Fe-B magnet have also been undertaken including a five-fold increase of the coercivity through a grain-boundary diffusion treatment of a Nd10Fe84B6 nanocrystalline alloy.
Electronic Structure and Quantum Spin Correlations in Novel Magnetic Compounds
This project has studied the development of new magnetic materials with high magnetocrystalline anisotropy, magnetization, and high Curie temperatures, novel magnetic nanostructures that show skyrmions in the length scale of the range of 10 nm, and Heusler compounds with noncoplanar and noncollinear spin structures with topological Hall effect. The materials investigated towards this project are promising for next-generation energy and information devices. Most importantly, this project has provided fundamental understanding of science and technology behind the above-mentioned materials and insights for future strategies to satisfy the rapidly growing demands of magnetic materials in many applications.