Browsing Physics and Astronomy by Supervisor "Thompson, Russell"
Now showing items 1-4 of 4
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Atomic Shell Structure in a Ring Polymer Formulation of Orbital-Free Density Functional Theory
(University of Waterloo, 2022-08-18)An alternative approach to orbital-free density functional theory based on self-consistent field theory for ring polymers is proposed and applied to isolated atoms on the periodic table in their ground-state. Using a ... -
Molecular Bonding in an Alternative Approach to Orbital-Free Density Functional Theory
(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 ... -
An off-lattice derivation and thermodynamic consistency consideration for the Sanchez-Lacombe equation of state
(University of Waterloo, 2017-11-09)The application of the Sanchez-Lacombe equation of state (SL-EOS) to homogeneous polymeric mixtures is requisite for the application of some types of Self-Consistent Field Theory (SCFT) to inhomogeneous mixtures. It has ... -
An Off-Lattice Model of the Sanchez-Lacombe Equation of State for Polymers with Finite Flexibility
(University of Waterloo, 2020-05-19)An extension to the off-lattice Sanchez Lacombe equation of state is proposed by including internal degrees of freedom to account for the finite flexibility of polymer molecules. The extension allows polymer molecules to ...