Browsing Theses by Subject "free energy"
Now showing items 1-2 of 2
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Algorithms for quantum molecular dynamics: from matrix product states to path integrals
(University of Waterloo, 2021-01-13)This thesis describes several novel approaches in quantum molecular dynamics for obtaining properties of molecular systems in different regimes. We investigate ground state properties of chains of linear rotors with ... -
Quantum mechanical free energy calculations using path integral molecular dynamics
(University of Waterloo, 2019-12-19)Free energy calculations are one of the most powerful tools within modern theoretical chemistry and are often used to make comparisons with experimental results. Existing free energy calculations are typically performed ...