Quantum Molecular Dynamics: Theory, methods, and applications

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Our research program aims at providing new theories and computational algorithms that will enable a better understanding of the dynamical and equilibrium properties of complex molecular systems. A main area of focus is the inclusion of quantum mechanical effects to describe the state of the system. Our long-term objective is to characterize the many-body correlations that are at the origin of the behaviour of weakly bound clusters, nano-scale superfluids, and quantum solids such as parahydrogen. We are interested in the study of assemblies of nano-confined molecules where many-body correlations, along with coherent motion, can lead to remarkable material properties with potential applications in nano-electronics and quantum information. As the description of these systems is still incomplete, we have a formidable opportunity for theoretical advances. The proposed research will rely on recent fundamental theoretical breakthroughs to develop novel and scalable software tools, in order to tackle these challenging many-body problems. Our theoretical work is multidisciplinary in nature and we often collaborate with experimental groups. The main theoretical approaches we will adopt in this Research Program are based on the Feynman path integral formulation of quantum statistical mechanics and on the Density Matrix Renormalization Group (DMRG). DMRG will be developed for non-linear molecules and will allow the study of quantum molecular phase transitions. DMRG will also be used to train Restricted Boltzmann Machines. The Path integral simulation will focus on molecule under confinement. Clusters and solids composed of parahydrogen molecules will be simulated and a new 3-body model will be tested. The research program will contribute original knowledge in many key areas of chemistry and physics. The work on the description of novel battery materials is of great importance for clean energy storage. The new formalisms will provide a better understanding of the nature of molecules under nano-confinement, especially regarding quantum mechanical phenomena. This enhanced theoretical understanding will lead to new methodological tools for the prediction of physical properties via computer simulations. Two core formal and algorithmic tools will be further developed, the path integral description, and the DMRG method. These will enable a broad range of simulations that will increase our knowledge of the correlations that exist between confined quantum objects. This knowledge will be key in understanding the nanoelectronic properties of molecular materials, many-body physics, and quantum information. The proposed work will also reveal the nature of the entanglement between confined molecules, an area with numerous open questions. The work on molecular quantum phase transitions and "quantum criticality" will open up a new area of investigation for the field. Our program offers unique training opportunities for HQP.