Quantum Dynamics and Dissipation
Lead Research Organisation:
University of Cambridge
Department Name: Chemistry
Abstract
Recently we developed a new approach 'Matsubara dynamics' of combining classical molecular dynamics with quantum Boltzmann statistics which is currently being applied to liquid water. The aim of this project will be to extend this approach to better understand how dissipation of energy affects quantum coherence and decoherence. One of the main aims of the project will be to develop a 'hierarchical equations of motion approach' for including dissipative effects into Matsubara dynamics, which will allow us to disentangle the effects of quantum coherence from classical coherence. Two areas of application of the new methodology are expected to be photochemistry and charge-transfer reactions.
Organisations
People |
ORCID iD |
| Stuart Althorpe (Primary Supervisor) | |
| Adam Prada (Student) |
| Description | System-bath models are widely used for simulation of condensed phase systems, like solids, liquids and interfaces. For the calculation of many quantities, like vibrational (infra red or Raman) spectra, diffusion coefficients and reaction rates, one has evaluate various time dependent (dynamical) quantities. These calculations often need to take quantum effects into account to give correct predictions. We have developed a new method for quantum dynamics of system-bath models and are currently preparing a publication. |
| Exploitation Route | We intend to apply our method to increasingly complex systems and use it to obtain greater insight into some of the current scientific questions. Once the method is published, it can be put to use by others. In the future, we hope to include it in the computational package i-PI, which specialises in quantum dynamics, to increase its adoption by other researchers and industry. |
| Sectors | Chemicals,Other |