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Journal of Physics Conference Series

A review of the time-dependent variational principle

Peter Krämer

Published Feb 1, 2008• 37 citations
Publisher

Abstract

The time-dependent variational principle associates to a Hamiltonian quantum system a set of trajectories running on a classical phase space with canonical equations of motion. When the quantum observables generate a Lie group G and the states are taken as functions on an appropriate homogeneous quotient space space := G/G 0 under under G , they can be equipped with a classical Poisson bracket which reproduces the commutators of the Lie group. The quantum system maps into a classical system whose equations of motion are governed by the expectation value of the quantum Hamiltonian H. We consider examples of this construction and show that the analysis of generalized classical systems provides insight into quantum many-body dynamics like chemical reactions.

DOI
10.1088/1742-6596/99/1/012009

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The time-dependent variational principle associates to a Hamiltonian quantum system a set of trajectories running on a classical phase space with canonical equations of motion. When the quantum observables generate a Lie group G and the states are taken as functions on an appropriate homogeneous quotient space space := G/G 0 under under G , they can be equipped with a classical Poisson bracket which reproduces the commutators of the Lie group. The quantum system maps into a classical system whose equations of motion are governed by the expectation value of the quantum Hamiltonian H. We consider examples of this construction and show that the analysis of generalized classical systems provides insight into quantum many-body dynamics like chemical reactions.
A set of time-dependent basis states is obtained with a group of unitary transformations generated by a Lie algebra. Applying the time-dependent variational principle to the trial function subspace constructed from the linear combination of the time-dependent basis states gives rise to a set of ‘‘classical’’ equations of motion for the group parameters and the expansion coefficients from which the time evolution of the system state can be determined. The formulation is developed for a general Lie algebra as well as for the commonly encountered algebra containing homogeneous polynominal products of the coordinate Q and momentum P operators (or equivalently the boson creation a° and annihilation a operators) of order 0, 1, and 2. Explicit expressions for the transition amplitudes are derived by virtue of the cannonical transformation properties of the unitary transformation. The applicability of the present formalism in a variety of problems is implied by two illustrative examples: (a) a parametric amplifier; (b) the collinear collision of an atom with a Morse oscillator.
The time-dependent variational principle in the stationary action principle form is formulated with constraint conditions for parametrized wave functions. The constraint conditions are classified into the first and the second classes as in Dirac's constrained classical mechanics based on the commutability of operators. If the local bases in the parametrized wave functions construct a complete basis set, the classification of constraints with the commutator becomes equivalent to that with the complex generalized Poisson brackets (CGPB). However, in approximate wave functions with limited variational parameters, the equivalence between the CGPB and the commutator of operators is lost. The first-class constraints and the constants of motion classified with the commutator should be reconsidered as the pseudo-second-class constraints in the approximate wave functions.
The symmetry properties of quantum variational principles are considered. Euler-Poincaré reduction theory is applied to the Dirac-Frenkel variational principle for Schrödinger's dynamics producing new variational principles for the different pictures of quantum mechanics (Schrödinger's, Heisenberg's and Dirac's) as well as for the Wigner-Moyal formulation. In addition, new variational principles for mixed states dynamics have been formulated. The already known geometric characterization of quantum mechanics on the complex projective space is shown to emerge naturally from the Euler-Poincaré variational principle. Semidirect-product structures are seen to produce new variational principles for Dirac's picture. \n \nOn the other hand, the variational and Hamiltonian approach to Ehrenfest expectation values dynamics is proposed. In the Lagrangian framework, the quantum variational principle for Schrödinger's dynamics is extended to account for both classical and quantum degrees of freedom. First, it is shown that the mean field model of any quantum mechanical system can be derived from a classical-quantum Euler-Poincaré Lagrangian on the direct sum Lie algebra of the Heisenberg and unitary groups. Then, the semidirect-product structure (named Ehrenfest group), is constructed using the displacement operator from the theory of coherent quantum states ( the unitary action of the Heisenberg group on the space of wavefunctions). New classical-quantum equations for Ehrenfest's expectation values dynamics are derived redefining the mean-field model Euler-Poincaré Lagrangian on the Lie algebra of the Ehrenfest group. In the Hamiltonian framework, first expectation values of the canonical observables are shown to be equivariant momentum maps for the unitary action of the Heisenberg group on quantum states. Then, the Hamiltonian structure for Ehrenfest's dynamics is shown to be Lie-Poisson for the Ehrenfest group. The variational formulation is then given a corresponding Hamiltonian structure. The classical-quantum Ehrenfest dynamics equations produce classical and quantum dynamics as special limit cases. \n \nIn the particular case of Gaussian states, expectation values couple to second order moments, so that GS are completely characterized by first and second moments. When the total energy is computed with respect to a Gaussian state, higher moments can be expressed in terms of the first two, so that the moment hierarchy closes for Gaussian states. Second moments are shown to be equivariant momentum maps for the action of the symplectic group on the space of Wigner functions. Eventually, Gaussian states are shown to possess a Lie-Poisson structure on the Jacobi group. This structure produces an energy-conserving variant of a class of Gaussian moment models that have appeared in the chemical physics literature.
Schwinger's variational principle is formulated for the quantum system which corresponds to the one-dimensional classical system described by the Lagrangian Lc(\dotx, x) = (M/2) f-1(x)\dotx2 - v(x). It is sufficient for the purpose of deriving the laws of quantum mechanics to consider only c-number variations of coordinate and time. The Euler-Lagrange equation, the canonical equations of motion and the canonical commutation relation are derived from the principle. All resulting relations are consistent with one another. Further, it is shown that an arbitrary point transformation leaves the forms of the fundamental equations invariant and is suitable to be called a canonical transformation. The appropriate choice of the Lagrangian operator is essential in our formulation.