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AIP conference proceedings

Efficient Integration of Quantum Mechanical Wave Equations by Unitary Transforms

Heiko Bauke, Christoph H. Keitel, George Maroulis, Theodore E. Simos

Published Jan 1, 2009• 0 citations
Publisher

Abstract

The integration of time dependent quantum mechanical wave equations is a fundamental problem in computational physics and computational chemistry. The energy and momentum spectrum of a wave function imposes fundamental limits on the performance of numerical algorithms for this problem. We demonstrate how unitary transforms can help to surmount these limitations.

DOI
10.1063/1.3225266

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The integration of time dependent quantum mechanical wave equations is a fundamental problem in computational physics and computational chemistry. The energy and momentum spectrum of a wave function imposes fundamental limits on the performance of numerical algorithms for this problem. We demonstrate how unitary transforms can help to surmount these limitations.
The integration of time-dependent quantum mechanical wave equations is a fundamental problem in computational physics and computational chemistry. The wave-function's energy spectrum as well as its momentum spectrum impose fundamental limits on the performance of numerical algorithms for the solution of wave equations. We demonstrate how canonical transforms may be applied to negotiate these limitations and to increase the performance of numerical algorithms by up to several orders of magnitude. Our approach includes the so-called Kramers-Henneberger transform as a special case and puts forward modifications toward an improved numerical efficiency.
Explicitly time-dependent Hamiltonians are ubiquitous in applications of quantum theory. It is therefore necessary to solve the time-dependent Schrödinger equation directly. The system’s dynamics is associated with a unitary time-evolution operator (a propagator), formally given as an infinite Dyson series. Time-dependent observables are invariant under unitary time-dependent transformations, where it is sometimes useful to transform the time-evolution from the states into the corresponding operators. This is carried out in part (in full) by transforming to the interaction (Heisenberg) picture. The corresponding equations of motion for the time-dependent operators are introduced. For quadratic potential energy functions, the time evolution of quantum expectation values coincides with the corresponding classical dynamics. This is demonstrated and analyzed in detail for Gaussian wave packets and a coherent state. Finally, we derive exact and approximate expressions for time-dependent transition probabilities and transition rates between quantum states. The validity of time-dependent perturbation theory is analyzed by comparison to exact dynamics.
The numerical integration of the Schrödinger equation is an enduring challenge for modern computer algorithms. Today, many numerical schemes with different numerical properties are available for its solution. A complementary approach is to alter the physical description of the problem to improve the numeric performance of the used integration algorithm. The spectrum-guided-integration utilizes a gauge transformation to render the wave function easier to master for numerical algorithms. This method has proven to be of particular value if the quantum system behaves much like its classical analogon. In this thesis the technique is generalized for usage on systems that may feature strong quantum effects. An estimate of the error improvement is discussed. To illustrate and check the considerations, the methods are applied in three model systems. These are the harmonic oscillator, a laser interaction with a bound state in a softcore potential and a scattering event with a central softcore potential.
Abstract The free propagation in time of a normalisable wave packet is the oldest problem of continuum quantum mechanics. Its motion from microscopic to macroscopic distance is the way in which most quantum systems are detected experimentally. Although much studied and analysed since 1927 and presented in many textbooks, here the problem is re‐appraised from the standpoint of semi‐classical mechanics. Particular aspects are the emergence of deterministic trajectories of particles emanating from a region of atomic dimension and the interpretation of the wave function as describing a single particle or an ensemble of identical particles. Of possible wave packets, that of Gaussian form is most studied due to the simple exact form of the time‐dependent solution in real and in momentum space. Furthermore, this form is important in laser optics. Here the equivalence of the time‐dependent Schrödinger equation to the paraxial equation for the propagation of light is demonstrated explicitly. This parallel helps to understand the relevance of trajectory concepts and the conditions necessary for the perception of quantum motion as classical. Key Points The paper addresses a problem of fundamental quantum mechanics, important in both physics and chemistry. Within physics, the subject is relevant to the disciplines of both quantum mechanics and classical optics. The matter presented is topical also for researchers in the history and philosophy of physics.