Browsing University of Waterloo by Author "Sillaste, Spencer"
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Molecular Bonding in an Alternative Approach to Orbital-Free Density Functional Theory
Sillaste, Spencer (University of Waterloo, 2021-08-25)An alternative approach to orbital-free density functional theory based on polymer self-consistent field theory for modelling diatomic molecules is proposed. The ability of the theory to accurately model the bonding ...