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Full-Text Articles in Nanotechnology Fabrication
Parallel Algorithms For Time Dependent Density Functional Theory In Real-Space And Real-Time, James Kestyn
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 …
Building Predictive Chemistry Models, Christopher Browne, Nicolas Onofrio, Alejandro Strachan
Building Predictive Chemistry Models, Christopher Browne, Nicolas Onofrio, Alejandro Strachan
The Summer Undergraduate Research Fellowship (SURF) Symposium
Density Functional Theory (DFT) simulations allow for sophisticated modeling of chemical interactions, but the extreme computational cost makes it inviable for large scale applications. Molecular dynamics models, specifically ReaxFF, can model much larger simulations with greater speed, but with lesser accuracy. The accuracy of ReaxFF can be improved by comparing predictions of both methods and tuning ReaxFF’s parameters. Molecular capabilities of ReaxFF were gauged by simulating copper complexes in water over a 200 ps range, and comparing energy predictions against ReaxFF. To gauge solid state capabilities, volumetric strain was applied to simulated copper bulk and the strain response functions used …