Thesis (Ph.D.) - Indiana University, Chemistry, 2015
The design and implementation of sophisticated computational methods and algorithms are critical to solve problems in nanotechnology and semiconductor science. Two key methods will be described to overcome challenges in contemporary surface science. The first method will focus on accurately cancelling interactions in a molecular system, such as modeling adsorbates on periodic surfaces at low coverages, a problem for which current methodologies are computationally inefficient. The second method pertains to the accurate calculation of core-ionization energies through X-ray photoelectron spectroscopy. The development can provide assignment of peaks in X-ray photoelectron spectra, which can determine the chemical composition and bonding environment of surface species. Finally, illustrative surface-adsorbate and gas-phase studies using the developed methods will also be featured.