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University of Illinois at Urbana-Champaign
Quantum Monte Carlo Calculations of the Electronic Excitations of Germanium Atoms, Molecules and Nanoclusters Using Core-Polarization Potentials
Abstract
dc:descriptionA major part of this work involves quantifying the effect of core-valence correlation via the CPP. The CPP is found to be important for accurate calculations of the total energy, and for excitations of atoms and small molecules. However, there are only small changes in the lowest optical excitations of larger clusters, which can be understood in terms of the nature of the excitations, mainly the relative Ge s to p atomic orbital character of the excited state.
Degree
thesis:*- Name thesis:degree_name
- Ph.D.
- Level thesis:degree_level
- Dissertation
- Discipline thesis:degree_discipline
- Physics
- Grantor
- University of Illinois at Urbana-Champaign
- Year dc:date
- 2015
Author and committee
dc:creator, dc:contributor.*- Author dc:creator
-
- Vincent, Jordan Eric
- Contributors dc:contributor
-
- Martin, Richard M.
Subjects
dc:subject × 1Rights
- Language dc:language
- eng
Identifiers
dc:identifier.*- Identifier
- (MiAaPQ)AAI3243017
- OAI identifier oai:identifier
- oai:www.ideals.illinois.edu:2142/80541