Quantum Monte Carlo Calculations of the Electronic Excitations of Germanium Atoms, Molecules and Nanoclusters Using Core-Polarization Potentials
Vincent, Jordan Eric
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https://hdl.handle.net/2142/80541
Description
Title
Quantum Monte Carlo Calculations of the Electronic Excitations of Germanium Atoms, Molecules and Nanoclusters Using Core-Polarization Potentials
Author(s)
Vincent, Jordan Eric
Issue Date
2006
Doctoral Committee Chair(s)
Martin, Richard M.
Department of Study
Physics
Discipline
Physics
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Physics, Condensed Matter
Language
eng
Abstract
A 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.
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