Geometry of nonadiabatic quantum hydrodynamics

DOI10.1007/S10440-019-00257-1MaRDI QIDQ2321919zbMATH OpenOpenAlexFDO

Authors Michael S. Foskett, Cesare Tronci, D. D. Holm

Publication date 27 August 2019

Published in Acta Applicandae Mathematicae (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://arxiv.org/abs/1807.01031

zbMATH Keywords

quantum hydrodynamicsmomentum mapLie group actionnonadiabatic molecular dynamics

Mathematics Subject Classification ID

PDEs in connection with fluid mechanics (35Q35) Applications of Lie groups to the sciences; explicit representations (22E70) Molecular physics (81V55) Quantum hydrodynamics and relativistic hydrodynamics (76Y05)

Abstract: The Hamiltonian action of a Lie group on a symplectic manifold induces a momentum map generalizing Noether's conserved quantity occurring in the case of a symmetry group. Then, when a Hamiltonian function can be written in terms of this momentum map, the Hamiltonian is called `collective'. Here, we derive collective Hamiltonians for a series of models in quantum molecular dynamics for which the Lie group is the composition of smooth invertible maps and unitary transformations. In this process, different fluid descriptions emerge from different factorization schemes for either the wavefunction or the density operator. After deriving this series of quantum fluid models, we regularize their Hamiltonians for finite $hbar$ by introducing local spatial smoothing. In the case of standard quantum hydrodynamics, the $hbare0$ dynamics of the Lagrangian path can be derived as a finite-dimensional canonical Hamiltonian system for the evolution of singular solutions called `Bohmions', which follow Bohmian trajectories in configuration space. For molecular dynamics models, application of the smoothing process to a new factorization of the density operator leads to a finite-dimensional Hamiltonian system for the interaction of multiple (nuclear) Bohmions and a sequence of electronic quantum states.

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