Browsing Science (Faculty of) by Subject "path integral"
Now showing items 1-5 of 5
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Developments in the Centroid Phase Space Formulation of Quantum Statistical Mechanics
(University of Waterloo, 2016-01-25)The centroid formalism provides a phase space representation of quantum statistical mechanics based on the Feynman path integral. Real time quantum correlation functions can be exactly calculated using the centroid formalism, ... -
Path integral ground state approaches for the study of weakly bound clusters and confined molecules
(University of Waterloo, 2018-09-21)This thesis presents the study of weakly bound clusters in the ground state (or the zero-temperature limit) using path integral molecular dynamics. Specifically, we look individually at the quantum properties of small ... -
Path integral Langevin dynamics of complex molecular systems: from low-temperature quantum clusters to biomolecules
(University of Waterloo, 2011-08-31)This thesis presents an implementation of path integral molecular dynamics (PIMD) for sampling equilibrium and dynamical properties within the molecular modelling toolkit (MMTK) [J. Comp. Chem. 21, 79 (2000)], an open ... -
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 ... -
Variations on PIGS: Non-standard approaches for imaginary-time path integrals
(University of Waterloo, 2015-08-21)The second Rényi entropy has been used as a measure of entanglement in various model systems, including those on a lattice and in the continuum. The present work focuses on extending the existing ideas to measurement of ...