Geometry of nonadiabatic quantum hydrodynamics

DOI10.1007/S10440-019-00257-1zbMATH Open1421.35274arXiv1807.01031OpenAlexW3099873847MaRDI QIDQ2321919FDOQ2321919

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

Publication date: 27 August 2019

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

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.

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

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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)

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• Dynamics of mixed quantum–classical spin systems ^*
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• Hybrid quantum-classical dynamics of pure-dephasing systems ^*
• Gravitational edge modes, coadjoint orbits, and hydrodynamics
• Hydrodynamics of the probability current in Schrödinger theory
• Madelung transform and variational asymptotics in Born-Oppenheimer molecular dynamics
• Lagrangian trajectories and closure models in mixed quantum-classical dynamics
• Riemannian geometry and stability of ideal quantum gases
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