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Full-Text Articles in Physics
Theoretical Modeling Of Metallic Compounds With Versatile Properties By Combining First-Principles Calculations And Global Structure Prediction Algorithms, Jinseon Park
Doctoral Dissertations
Improving the target properties of existing materials or finding new materials with enhanced functionality for practical applications is at the heart of the materials research. In this respect, the first-principles approaches, which have been successfully integrated into modern high- performance computers, have become an indispensable part of the materials research, providing a better understanding of existing materials and guidance on the design of new materials. Using state-of-the-art computational/theoretical approaches that couple global structure prediction with ab initio density functional theory calculations, we investigate structural and electronic properties of CsxO [cesium oxides], Li1+xMn2O4 [lithium …
Investigating The Properties Of Superfluid He-4 Through Density Functional Calculations, Matthew Francis Dutra
Investigating The Properties Of Superfluid He-4 Through Density Functional Calculations, Matthew Francis Dutra
Doctoral Dissertations
We present a study of isotopically pure He-4 systems evaluated using helium density functional theory (He-DFT) with the intent of better understanding their ground state structural and energetic properties, particularly within the scope of singularly-doped helium droplets. We self-consistently solve for the density profiles and chemical potentials for a wide range of pure helium droplet sizes (up to 9500 atoms) via an imaginary time propagation method, and fit the resultant energetic data to a power law formula to be able to extrapolate values for even larger droplets. Subsequent calculations on singularly-doped droplets within the same size range yield accurate binding …