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Abstract
In this paper, a few problems based on my work at QTP are selected and organized with a focus on physical systems and processes that involve interaction between extended states in solids and localized states in molecules. Such interactions are ubiquitous in interfacial processes that stir an intense interest in the science community.
Acknowledgement
The author acknowledges DOE/BES/DE-FG02-02ER45995, NSF/DMR-0804407 for supporting this work. Calculations were done on NERSC and the HPC center at UF.
Notes
Notes
1. I refer to a first-principles approach as one starting with physical principles that describe interactions between fundamental particles at a particular scale. For example, for baryons, quarks are the fundamental particles, for molecules and solids, electrons and nuclei are fundamental particles; for solar systems, sun, planets, moons, etc, are fundamental particles, and for the Universe, galaxies are fundamental particles. Therefore, both the Schrödinger equation and Newton's equation are first-principles.
2. Full potential KKR is still an on-going research topic. Compared with conventional band structure calculations, it does not work as well for molecular systems as for metals.
3. Non-interacting means that the electrons can be describe in single particle picture. For example, electrons in metal leads can be treated using the Kohn–Sham equation. All figures can be viewed in colour online.