Browsing Science (Faculty of) by Subject "quantum mechanics"
Now showing items 1-3 of 3
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Atomic shell structure from an orbital-free-related density-functional-theory Pauli potential
(American Physical Society, 2020-07)Polymer self-consistent field theory techniques are used to find radial electron densities and total binding energies for isolated atoms. Quantum particles are modeled as Gaussian threads with ring-polymer architecture in ... -
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 ... -
Quantum Dynamics and Statistical Mechanics of Endohedral Water
(University of Waterloo, 2016-09-07)Since first being synthesized in 2011,H2O@C60 has attracted much attention in the literature. Many interesting quantum phenomena are associated with this system, including ortho-para conversion, rotational ground state ...