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International Journal of Quantum Chemistry

Nodeless wave function quantum theory

Geoffrey Hunter

Published Jan 1, 1980• 24 citations
Publisher

Abstract

Abstract The nodes where the wave function changes sign in conventional quantum theory can alternatively be regarded as places where the wave function descends to zero but rises again without changing its sign. This behavior is accomplished by adding delta function barriers to the potential energy wherever a node occurs in the wave function. This model is supported by the recognition that the wave functions of a subsystem, which is not truly isolated, are really marginal amplitudes which implicitly average out interactions of the system with its environment. The finite effect of these interactions is to replace the delta function barriers by barriers of finite width and height.

DOI
10.1002/qua.560170113

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Abstract The nodes where the wave function changes sign in conventional quantum theory can alternatively be regarded as places where the wave function descends to zero but rises again without changing its sign. This behavior is accomplished by adding delta function barriers to the potential energy wherever a node occurs in the wave function. This model is supported by the recognition that the wave functions of a subsystem, which is not truly isolated, are really marginal amplitudes which implicitly average out interactions of the system with its environment. The finite effect of these interactions is to replace the delta function barriers by barriers of finite width and height.
A quantum system Q\mathcal{Q}Q is characterized by a single potential vvv and its eigenstates. While vvv is usually postulated for a given physical problem, it represents the interaction with an implicit environment E\mathcal{E}E. We use the exact factorization to show how vvv emerges if the quantum environment is explicitly taken into account. In general, each eigenstate of the supersystem $\mathcal{S}=\mathcal{Q}\ensuremath{\cup}\mathcal{E}$ corresponds to a different potential vj{v}_{j}vj​ and state ${\ensuremath{\chi}}_{j}$ of Q\mathcal{Q}Q. Such a state ${\ensuremath{\chi}}_{j}$ typically has no nodes and is the ground state of vj{v}_{j}vj​, even if the corresponding state of the supersystem is an excited state. There are however two exceptions. First, if the energy scale for exciting Q\mathcal{Q}Q is much smaller than for exciting E\mathcal{E}E, the potentials vj{v}_{j}vj​ are similar in shape and differ only by sharp spikes. An excitation of S\mathcal{S}S can then be viewed as an excitation of Q\mathcal{Q}Q with its environment being unaffected, and Q\mathcal{Q}Q is approximately described by a single spikeless potential vvv and its eigenstates. Second, ${\ensuremath{\chi}}_{j}$ can sometimes have exact nodes, e.g., due to the symmetry of the problem, and is the excited state of a spikeless potential. We explain and investigate the two cases with model systems to illustrate the intricacies of the separation of a quantum system from its environment. As an application, we use the equivalence of ${\ensuremath{\chi}}_{j}$ being either an excited state of a spikeless potential or the ground state of a spiky potential: For one-dimensional systems, we provide a method to calculate the location of the nodes of an excited state from the calculation of a ground-state wave function. This approach can also be conceptually useful for the computationally hard problem of calculating highly excited states or many-fermion systems.
Abstract In the case of finite confinement potential, the average energies and corresponding wave functions for the 1s2nl configurations, in which nl = 2s, 2p, 3d, and 4f, of three‐electron GaAs/AlxGa1−xAs quantum dot with and without impurity are computed by using a new variational approach which is a combination of Quantum Genetic Algorithm procedure and Hartree–Fock–Roothaan method. Using the calculated average energies and wave functions, a detailed investigation of the linear, third‐order nonlinear and total absorption coefficients (ACs) and the refractive index changes (RICs) for the quantum dot is performed, and the obtained results are presented as a function of dot radius and photon energies. The results show that the dot radius, the impurity charge, and the height of potential barrier have a strong influence on the average energies and absorption spectra of the system. As the potential barrier height increases, the peak positions of the ACs and RICs shift toward higher energy, and there is a significant increase in the amplitudes of the absorption spectra as the potential barrier height increases. In addition, the electron wave functions begin to enter the quantum well at smaller dot radii with increasing barrier height.
We use a one dimensional model of a square barrier embedded in an infinite potential well to demonstrate that tunneling leads to a complex behavior of the wave function and that the degree of complexity may be quantified by use of a locally defined spatial entropy function defined by S=-\int |\Psi(x,t)|^2 \ln |\Psi(x,t)|^2 dx . We show that changing the square barrier by increasing the height or width of the barrier not only decreases the tunneling but also slows down the rapid rise of the entropy function, indicating that the locally defined entropy growth is an essentially quantum effect.
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