First-principle electronic structure calculations within real-space mesh framework: Applications to atoms, molecules and nanostructures
This dissertation is organized as follows. Beginning with physical background discussions of many-body problems, Chapter 1 introduces the central Kohn-Sham equations of Density Functional Theory for electronic structure calculations. In order to discretize the system, the real-space mesh techniques...
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| Language: | ENG |
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ScholarWorks@UMass Amherst
2011
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| Online Access: | https://scholarworks.umass.edu/dissertations/AAI3465255 |