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Physical Review Letters

Space-Adiabatic Perturbation Theory in Quantum Dynamics

Gianluca Panati, Herbert E. Spohn, Stefan Teufel

Published Jun 11, 2002• 44 citations
Publisher

Abstract

A systematic perturbation scheme is developed for approximate solutions to the time-dependent Schrödinger equation with a space-adiabatic Hamiltonian. For a particular isolated energy band, the basic approach is to separate kinematics from dynamics. The kinematics is defined through a subspace of the full Hilbert space for which transitions to other band subspaces are suppressed to all orders, and the dynamics operates in that subspace in terms of an effective intraband Hamiltonian. As novel applications, we discuss the Born-Oppenheimer theory to second order and derive for the first time the nonperturbative definition of the g factor of the electron within nonrelativistic quantum electrodynamics.

DOI
10.1103/physrevlett.88.250405

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arXiv:0807.1363•Physical Review A•Nov 18, 2008•133 citations
A systematic perturbation scheme is developed for approximate solutions to the time-dependent Schrödinger equation with a space-adiabatic Hamiltonian. For a particular isolated energy band, the basic approach is to separate kinematics from dynamics. The kinematics is defined through a subspace of the full Hilbert space for which transitions to other band subspaces are suppressed to all orders, and the dynamics operates in that subspace in terms of an effective intraband Hamiltonian. As novel applications, we discuss the Born-Oppenheimer theory to second order and derive for the first time the nonperturbative definition of the g factor of the electron within nonrelativistic quantum electrodynamics.
A systematic perturbation scheme is developed for approximate solutions to the time-dependent Schroedinger equation with a space-adiabatic Hamiltonian. For a particular isolated energy band, the basic approach is to separate kinematics from dynamics. The kinematics is defined through a subspace of the full Hilbert space for which transitions to other band subspaces are suppressed to all orders and the dynamics operates in that subspace in terms of an effective intraband Hamiltonian. As novel applications we discuss the Born-Oppenheimer theory to second order and derive the nonperturbative definition of the g-factor of the electron within nonrelativistic quantum electrodynamics.
Abstract This chapter the reviews essential concepts and methods of time-dependent quantum mechanics. (1) Formal solutions of the time-dependent Schrödinger equation. (2) The two-level system. (3) Interacting systems: The time-dependent self-consistent field approximation and the Ehrenfest approximation. (4) The Born–Oppenheimer approximation and nuclear potential surfaces. (5) Time-dependent Hamiltonians: A two-level system in a time-dependent field. (6) Non-adiabatic dynamics: The surface-hopping method. (7) Expressing the time evolution in terms of the Green operator. (8) Representations (the Schrödinger and Heisenberg representations, the interaction representation). (9) Time-dependent perturbation theory. (10) Quantum dynamics of the free particles. (11) Quantum dynamics of the harmonic oscillator. (12) The raising/lowering operators formalism. (13) Tunneling.
A molecule in the presence of a radiation field is described by a non-Hermitian reduced effective Hamiltonian and its eigenvectors, the effective system states. These states form a natural basis for the evaluation of spectroscopic properties; its use requires a generalized formulation of quantum dynamics. The mathematical structure of the vector space defined by those states is investigated; that vector space is found to be a Banach space which reduces to Hilbert space if the energies of the effective system states become real. Time reversal symmetry is found to be an important feature of the overall problem. The generalized time development operator and the Schrödinger equation which defines it are deduced, and the effect of that operator on the effective system states is discussed. The proper generalization of time-dependent perturbation theory in the interaction picture is then derived and its use in applications is discussed in general terms.
We reconsider the time-dependent Born-Oppenheimer theory with the goal to carefully separate between the adiabatic decoupling of a given group of energy bands from their orthogonal subspace and the semiclassics within the energy bands. Band crossings are allowed and our results are local in the sense that they hold up to the rst time when a band crossing is encountered. The adiabatic decoupling leads to an eective Schrodinger equation for the nuclei, including contributions from the Berry connection. 1
By splitting a Hamiltonian into two parts, using the solvability of eigenvalue problem of one part of the Hamiltonian, proving a useful identity and deducing an expansion formula of power of operator binomials, we obtain an explicit and general form of time evolution operator in the representation of solvable part of the Hamiltonian. Further we find out an exact solution of Schrödinger equation in a general time-independent quantum system, and write down its concrete form when the solvable part of this Hamiltonian is taken as the kinetic energy term. Comparing our exact solution with the usual perturbation theory makes some features and significance of our solution clear. Moreover, through deriving out the improved forms of the zeroth, first, second and third order perturbed solutions including the partial contributions from the higher order even all order approximations, we obtain the improved transition probability. In special, we propose the revised Fermi's golden rule. Then we apply our scheme to obtain the improved forms of perturbed energy and perturbed state. In addition, we study an easy understanding example to illustrate our scheme and show its advantage. All of this implies the physical reasons and evidences why our exact solution and perturbative scheme are formally explicit, actually calculable, operationally efficient, conclusively more accurate. Therefore our exact solution and perturbative scheme can be thought of theoretical developments of quantum dynamics. Further applications of our results in quantum theory can be expected.
We introduce a perturbative approach to solving the time-dependent Schr\"odinger equation, named adiabatic perturbation theory (APT), whose zeroth-order term is the quantum adiabatic approximation. The small parameter in the power series expansion of the time-dependent wave function is the inverse of the time it takes to drive the system's Hamiltonian from the initial to its final form. We review other standard perturbative and nonperturbative ways of going beyond the adiabatic approximation, extending and finding exact relations among them, and also compare the efficiency of those methods against the APT. Most importantly, we determine APT corrections to the Berry phase by use of the Aharonov-Anandan geometric phase. We then solve several time-dependent problems, allowing us to illustrate that the APT is the only perturbative method that gives the right corrections to the adiabatic approximation. Finally, we propose an experiment to measure the APT corrections to the Berry phase and show, for a particular spin-1∕21∕21∕2 problem, that to first order in APT the geometric phase should be two and a half times the (adiabatic) Berry phase.