Browsing Science (Faculty of) by Subject "path integral molecular dynamics"
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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 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 ...