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Journal of Chemical Education

Investigating the Adiabatic Approximation in Quantum Mechanics through the Analysis of Two Coupled Harmonic Oscillators

Anne B. McCoy

Published Mar 1, 2001• 7 citations
Publisher

Abstract

The nature of the adiabatic approximation is investigated. This approximation is at the center of the Born-Oppenheimer approximation, commonly employed in the construction of molecular potentials. First, general behaviors of the approximation and some implications of these results are discussed. We show that the ground-state energy, calculated using the adiabatic approximation, will be lower than the calculated energy when no approximations are made. Next, a numerical and analytical application of the adiabatic approximation to systems comprising two coupled harmonic oscillators is described. These systems are used to demonstrate the results derived in the first part of the paper and to investigate how the accuracy of the approximation depends on the frequencies of the oscillators and the coupling strength.

DOI
10.1021/ed078p401

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The nature of the adiabatic approximation is investigated. This approximation is at the center of the Born-Oppenheimer approximation, commonly employed in the construction of molecular potentials. First, general behaviors of the approximation and some implications of these results are discussed. We show that the ground-state energy, calculated using the adiabatic approximation, will be lower than the calculated energy when no approximations are made. Next, a numerical and analytical application of the adiabatic approximation to systems comprising two coupled harmonic oscillators is described. These systems are used to demonstrate the results derived in the first part of the paper and to investigate how the accuracy of the approximation depends on the frequencies of the oscillators and the coupling strength.
The Born–Oppenheimer Approximation From the QU\textsf{QU}QU Decomposition of Bilinearly Coupled Harmonic Oscillators
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We introduce two non-adiabatic semiclassical methods that employ two coupled Gaussian wavepackets, each one traveling on a separate diabatic potential energy surface. The wavepackets take the form of thawed Gaussians and are driven by classical equations of motion which account for the diabatic coupling. The classical equations of motion are derived in one case by enforcing the thawed Gaussian ansatz, while in the other the time-dependent variational principles to the thawed Gaussian ansatz. After a sanity check where both approximations reproduce Rabi oscillations, the methods are applied to two non-adiabatic potential energy scenarios. The first one involves two coupled displaced harmonic oscillators, as in a typical electron transfer reaction. The second one comprises a Morse potential coupled to an upper dissociative state, modeling a photo-dissociation process. In both scenarios, the variational thawed Gaussian approach is quite accurate, while the standard thawed Gaussian one fails to fully capture the non-adiabatic effects. Ultimately, non-adiabatic molecular dynamics is reproduced by means of two classical trajectories without introducing any artificial jump or other ad-hoc non-classical effects.
We study the system involving mutual interaction between three qubits and an oscillator within the ultrastrong coupling regime. We apply the adiabatic approximation approach to explore two extreme regimes: (i) the oscillator's frequency is far larger than each qubit's frequency and (ii) the qubit's frequency is far larger than the oscillator's frequency, and analyze the energy-level spectrum and the ground-state property of the qubit-oscillator system under the conditions of various system parameters. For the energy-level spectrum, we concentrate on studying the degeneracy in low-energy levels. For the ground state, we focus on its nonclassical properties that are necessary for preparing the nonclassical states. We show that the minimum qubit-oscillator coupling strength needed for generating the nonclassical states of the Schr\"odinger-cat type in the oscillator is just one half of that in the Rabi model. We find that the qubit-qubit entanglement in the ground state vanishes if the qubit-oscillator coupling strength is strong enough, for which the entropy of three qubits remains larger than 1. We also observe the phase-transition-like behavior in the regime where the qubit's frequency is far larger than the oscillator's frequency.