Geometry of quantum hydrodynamics in theoretical chemistry

Abstract

This thesis investigates geometric approaches to quantum hydrodynamics (QHD) in order to develop applications in theoretical quantum chemistry. Based upon the momentum map geometric structure of QHD and the associated Lie-Poisson and Euler-Poincaré equations, alternative geometric approaches to the classical limit in QHD are presented. These include a new regularised Lagrangian which allows for singular solutions called 'Bohmions' as well as a 'cold fluid' classical closure quantum mixed states. The momentum map approach to QHD is then applied to the nuclear dynamics in a chemistry model known as exact factorization. The geometric treatment extends existing approaches to include unitary electronic evolution in the frame of the nuclear flow, with the resulting dynamics carrying both Euler-Poincaré and Lie-Poisson structures. A new mixed quantum-classical model is then derived by considering a generalised factorisation ansatz at the level of the molecular density matrix. A new alternative geometric formulation of QHD is then constructed. Introducing a $\mathfrak{u}(1)$ connection as the new fundamental variable provides a new method for incorporating holonomy in QHD, which follows from its constant non-zero curvature. The fluid flow is no longer irrotational and carries a non-trivial circulation theorem, allowing for vortex filament solutions. Finally, non-Abelian connections are then considered in quantum mechanics. The dynamics of the spin vector in the Pauli equation allows for the introduction of an $\mathfrak{so}(3)$ connection whilst a more general $\mathfrak{u}(\mathcal{H})$ connection is introduced from the unitary evolution of a quantum system. This is used to provide a new geometric picture for the Berry connection and quantum geometric tensor, whilst relevant applications to quantum chemistry are then considered.

233 pages, 3 figures. Mathematics PhD thesis of Michael S. Foskett at the University of Surrey. Material includes results from the author's publications `Geometry of Nonadiabatic Quantum Hydrodynamics' link: http://link.springer.com/article/10.1007/s10440-019-00257-1 and 'Holonomy and vortex structures in quantum hydrodynamics' link: arXiv:2003.08664v2

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• When do we need to account for the geometric phase in excited state dynamics ?
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