Browsing Science (Faculty of) by Subject "statistical mechanics"
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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, ... -
A path integral Monte Carlo method for obtaining thermodynamic properties of nonadiabatic systems
(University of Waterloo, 2017-09-22)The calculation of thermochemical properties is an important goal of quantum chemistry. Calculation techniques are well established for stable molecules. They are used routinely to calculate Gibbs energy (G) for stable ... -
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 ...