Grant: Canada Research Chairs

Dr. Roy’s research in fundamental chemistry focuses on addressing challenges by developing theoretical formalisms and algorithmic tools for the computer simulation of the molecular dynamics of complex materials with nanoconfined molecules as building blocks. In the proposed research, Dr. Roy builds on past work on tensor network representation of molecular assemblies and stochastic simulation methods. In a recent breakthrough, his group predicted a quantum phase transition in lattices composed of water molecules. These advances will be leveraged to resolve the challenge of predicting quantum dynamics, and to address new problems related to clean energy storage, and to evaluate the use of molecular systems as quantum information devices. The short-term objectives for the next 7 years are: 1) develop stochastic techniques termed Quantum Monte Carlo methods; 2) develop tensor network methods for quantum molecular dynamics; 3) represent quantum dynamics with neural networks; 4) accurately model endofullerenes for nanotechnology applications; 5) investigate energy storage materials such as solid-state electrolytes and condensed hydrogen. The attainment of the five objectives of the proposed research will contribute original knowledge in several areas in chemical physics. The new theories formulated in this research will provide a more complete understanding of the behaviour of molecules under nano-confinement, especially regarding collective quantum mechanical phenomena. In turn, this enhanced theoretical understanding will enable new methodological tools for the prediction of a broad range of properties via computer simulations. Simulations of molecules nano-confined in quantum lattices will provide a new platform to study many-body physics based on molecular rotor and their quantum control. They will also provide a test bed for the investigation of recently proposed quantum information devices based on polar interactions and the encoding of a qubit in molecules coupled with adiabatic state preparation. In the context of energy materials, results from simulations of confined hydrogen and clathrate hydrates will be of high relevance in the field of hydrogen storage while the theoretical work in superionic conductors is of high importance in the field of solid-state batteries.