Browsing Chemistry by Author "Raymond, Neil"
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Equilibrium and dynamical computation schemes for vibronic models of nonadiabatic systems
Raymond, Neil (University of Waterloo, 2023-01-06)Two computational schemes were investigated for studying vibronic models of nonadiabatic systems: Path Integral Monte Carlo (PIMC) and vibrational electronic coupled cluster (VECC). A PIMC method was used to investigate ... -
A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions
Raymond, Neil; Iouchtchenko, Dmitri; Roy, Pierre-Nicholas; Nooijen, Marcel (American Institute of Physics, 2018-05)We introduce a new path integral Monte Carlo method for investigating nonadiabatic systems in thermal equilibrium and demonstrate an approach to reducing stochastic error. We derive a general path integral expression for ... -
A path integral Monte Carlo method for obtaining thermodynamic properties of nonadiabatic systems
Raymond, Neil (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 ...