Geometry of nonadiabatic quantum hydrodynamics
File(s)Foskett2019_Article_GeometryOfNonadiabaticQuantumH.pdf (1.17 MB)
Published version
Author(s)
Foskett, Michael S
Holm, Darryl D
Tronci, Cesare
Type
Journal Article
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 ℏ by introducing local spatial smoothing. In the case of standard quantum hydrodynamics, the ℏ≠0 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.
Date Issued
2019-08-01
Date Acceptance
2019-04-08
Citation
Acta Applicandae Mathematicae, 2019, 162 (1), pp.63-103
ISSN
0167-8019
Publisher
Springer Science and Business Media LLC
Start Page
63
End Page
103
Journal / Book Title
Acta Applicandae Mathematicae
Volume
162
Issue
1
Copyright Statement
© The Author(s) 2019. This article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
Subjects
Science & Technology
Physical Sciences
Mathematics, Applied
Mathematics
Lie group action
Momentum map
Quantum hydrodynamics
Nonadiabatic molecular dynamics
MOLECULAR-DYNAMICS
EQUATION
math-ph
math-ph
math.MP
physics.chem-ph
0102 Applied Mathematics
0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics
0101 Pure Mathematics
General Mathematics
Publication Status
Published
Date Publish Online
2019-05-07