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arXiv:1807.01031 · Acta Applicandae Mathematicae

Geometry of Nonadiabatic Quantum Hydrodynamics

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

Published May 7, 2019• 27 citations
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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 $\hbar $ by introducing local spatial smoothing. In the case of standard quantum hydrodynamics, the ħ ≠ 0 $\hbar \ne 0$ 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.

DOI
10.1007/s10440-019-00257-1

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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 ℏ\hbar ℏ by introducing local spatial smoothing. In the case of standard quantum hydrodynamics, the ħ ≠ 0 ℏ≠0\hbar \ne 0ℏ=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.
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 u(1)\mathfrak{u}(1)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 so(3)\mathfrak{so}(3)so(3) connection whilst a more general u(H)\mathfrak{u}(\mathscr{H})u(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.
Abstract Starting with the exact factorization of the molecular wavefunction, this paper presents the results from the numerical implementation in nonadiabatic molecular dynamics of the recently proposed bohmion method. Within the context of quantum hydrodynamics, we introduce a regularized nuclear Bohm potential admitting solutions comprising a train of δ-functions which provide a finite-dimensional sampling of the hydrodynamic flow paths. The bohmion method inherits all the basic conservation laws from its underlying variational structure and captures electronic decoherence. After reviewing the general theory, the method is applied to the well-known Tully models, which are used here as benchmark problems. In the present case of study, we show that the new method accurately reproduces both electronic decoherence and nuclear population dynamics.
Starting with the exact factorization of the molecular wavefunction, this paper presents the results from the numerical implementation in ab-initio nonadiabatic dynamics of the recently proposed bohmion method. Within the context of quantum hydrodynamics, the regularized nuclear Bohm potential in the bohmion method admits solutions comprising a train of δ\deltaδ-functions which serve as a finite-dimensional sampling of the hydrodynamic flow paths. In addition, the nonlocal structure of the regularized Bohm potential admits nuclear quantum tunneling events. After reviewing the general theory, the bohmion method is applied to the well-known Tully models, which are used here as benchmark problems for the comparison of the new bohmion method with previous mixed quantum-classical methods.
Quantum hydrodynamics described by Madelung equations is analyzed in the framework of symplectic geometry i.e. in covariant phase space approach to geometric field theory. The pre-symplectic manifolds providing the phase spaces describing the Hamiltonian dynamics of quantum fluid are constructed from the set of all solutions of Madelung equations and their corresponding Lagrangian densities. The Madelung equations under consideration are the Madelung equations associated to Schroedinger equations (in the nonrelativistic case) and Madelung equations associated to Klein–Gordon equations (in the relativistic case). The cases where the coupling with electromagnetic fields is present are also considered here. Our symplectic formulation is different from that of [M. Spera, Moment map and gauge geometric aspects of the Schrodinger and Pauli equations, Int. J. Geom. Methods Mod. Phys. 13 (2016) 1–36] in the choice of fundamental fields or variables. Here we regard density function [Formula: see text] and phase function [Formula: see text] not as canonical pair but as the fundamental fields of the theory. The Hamiltonian vector fields corresponding to an observable are obtained from the Hamiltonian equation generated by the observable. The Poisson bracket of two observables then is determined by the Hamiltonian vector fields associated to each observable. In general, the Poisson bracket of two observables is not unique due to the fact that every observable has more than one corresponding Hamiltonian vector field. It is pointed out that the Poisson bracket has a unique value over a certain subset of the set of all observables defined on the pre-symplectic manifold of the Madelung equation under consideration.
Quantum hydrodynamics represents quantum mechanics through two complementary models: the Eulerian picture, a direct transcription of wave mechanics, and the Lagrangian picture, in which the quantum state is represented by the collective motion of a continuum of fluid particles, the latter being obtained by continuously varying the particle label. The Lagrangian picture thus adds variables to the quantum formalism and exhibits a corresponding new quantum symmetry viz. a continuous particle-relabelling covariance group. Using Noether's theorem, the relabelling symmetry is derived as a component of a general investigation of symmetries and conservation laws in the quantum Lagrangian picture. Relations with symmetries and conservation laws in the Eulerian picture are explored in detail. Alongside the infinite relabelling group, the 12-parameter kinematical covariance group of the Schrödinger equation is derived. It is stressed that the role of label transformations extends beyond the class corresponding to Eulerian invariance. As an example, it is shown that the linear superposition of waves, a fundamental symmetry of the quantum Eulerian picture, can be generated by a deformation-dependent label transformation in the Lagrangian picture.
The dynamics of quantum expectation values is considered in a geometric setting. First, expectation values of the canonical operators are shown to be equivariant momentum maps for the action of the Heisenberg group on quantum states. Then, the Hamiltonian structure of Ehrenfest's theorem is shown to be Lie-Poisson for a semidirect-product Lie group, named the `Ehrenfest group'. In addition, quantum dynamics is expressed in the frame of the expectation values, in which the latter undergo canonical Hamiltonian motion. In the case of Gaussian states, expectation values dynamics couples to second-order moments, which also enjoy a momentum map structure. Eventually, Gaussian states are shown to possess a Lie-Poisson structure associated to a semidirect-product subgroup of the Ehrenfest group, which is called the Jacobi group. This structure produces new energy-conserving terms in a class of Gaussian moment models (previously appeared in the chemical physics literature) that suffer from lack of energy conservation in the general case.