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Full-Text Articles in Nanoscience and Nanotechnology

Parallel Algorithms For Time Dependent Density Functional Theory In Real-Space And Real-Time, James Kestyn Jan 2018

Parallel Algorithms For Time Dependent Density Functional Theory In Real-Space And Real-Time, James Kestyn

Doctoral Dissertations

Density functional theory (DFT) and time dependent density functional theory (TDDFT) have had great success solving for ground state and excited states properties of molecules, solids and nanostructures. However, these problems are particularly hard to scale. Both the size of the discrete system and the number of needed eigenstates increase with the number of electrons. A complete parallel framework for DFT and TDDFT calculations applied to molecules and nanostructures is presented in this dissertation. This includes the development of custom numerical algorithms for eigenvalue problems and linear systems. New functionality in the FEAST eigenvalue solver presents an additional level of ...


Morphological And Material Effects In Van Der Waals Interactions, Jaime C. Hopkins Jan 2016

Morphological And Material Effects In Van Der Waals Interactions, Jaime C. Hopkins

Doctoral Dissertations

Van der Waals (vdW) interactions influence a variety of mesoscale phenomena, such as surface adhesion, friction, and colloid stability, and play increasingly important roles as science seeks to design systems on increasingly smaller length scales. Using the full Lifshitz continuum formulation, this thesis investigates the effects of system materials, shapes, and configurations and presents open-source software to accurately calculate vdW interactions.

In the Lifshitz formulation, the microscopic composition of a material is represented by its bulk dielectric response. Small changes in a dielectric response can result in substantial variations in the strength of vdW interactions. However, the relationship between these ...


Quantum Tuning Of Plasmons In Ultrathin Metal Films, Ao Teng Aug 2014

Quantum Tuning Of Plasmons In Ultrathin Metal Films, Ao Teng

Doctoral Dissertations

The surface plasmon is a coherent charge density oscillation localized at a metal surface. It can couple with light and the resulting plasmon-polariton hybrid mode is confined to volumes that are much smaller than the classical diffraction limit of light. Nano-plasmonics is a rapidly evolving field where light manipulation at the nanoscale may lead to novel applications. However, as the size of plasmonic devices approaches the quantum-size regime, the macroscopic picture of plasmon may no longer be valid. To elucidate the influence of the discretization of the single particle spectrum on the collective plasmon response, we performed a systematic study ...