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The Journal of Physical Chemistry A

Supersymmetric Approach to Excited States

Eric R. Bittner, Jeremy B. Maddox, Donald Jack Kouri

Published Nov 17, 2009• 15 citations
Publisher

Abstract

We present here a supersymmetric (SUSY) approach for determining excitation energies within the context of a quantum Monte Carlo scheme. By using the fact that SUSY quantum mechanics gives rises to a series of isospectral Hamiltonians, we show that Monte Carlo ground-state calculations in the SUSY partners can be used to reconstruct accurately both the spectrum and states of an arbitrary Schrodinger equation. Since the ground state of each partner potential is nodeless, we avoid any "node" problem typically associated with the Monte Carlo technique. Although we provide an example of using this approach to determine the tunneling states in a double-well potential, the method is applicable to any 1D potential problem. We conclude by discussing the extension to higher dimensions.

DOI
10.1021/jp9058017

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We present here a supersymmetric (SUSY) approach for determining excitation energies within the context of a quantum Monte Carlo scheme. By using the fact that SUSY quantum mechanics gives rises to a series of isospectral Hamiltonians, we show that Monte Carlo ground-state calculations in the SUSY partners can be used to reconstruct accurately both the spectrum and states of an arbitrary Schrodinger equation. Since the ground state of each partner potential is nodeless, we avoid any "node" problem typically associated with the Monte Carlo technique. Although we provide an example of using this approach to determine the tunneling states in a double-well potential, the method is applicable to any 1D potential problem. We conclude by discussing the extension to higher dimensions.
We present here a supersymmetric (SUSY) approach for determining excitation energies within the context of a quantum Monte Carlo scheme. By using the fact that SUSY quantum mechanics gives rises to a series of isospectral Hamiltonians, we show that Monte Carlo ground-state calculations in the SUSY partners can be used to reconstruct accurately both the spectrum and states of an arbitrary Schrödinger equation. Since the ground-state of each partner potential is node-less, we avoid any ``node''-problem typically associated with the Monte Carlo technique. While we provide an example of using this approach to determine the tunneling states in a double-well potential, the method is applicable to any 1D potential problem. We conclude by discussing the extension to higher dimensions.
Supersymmetry (SUSY) postulates that for every fermion there is boson of equal mass (i.e. energy). In quantum mechanics this comes about because for every quantum Hamiltonian there is a partner Hamiltonian that has the same energy spectrum above the ground state of the original system. In particle physics, one “sector” is populated by bosons and the other sector by fermions and SUSY predicts that the lowest lying fermion state is energetically degenerate with the first excited boson state. Evidence for SUSY has proven to be elusive and it is now believed that SUSY is a broken symmetry. In January 2009 at a conference dedicated to Bob Wyatt, we began to look at SUSY as a way to develop new computational methods and approaches. Up until now, SUSY has been more of a mathematical technique that has been used more or less as a way to obtain stationary solutions to the Schrödinger equation for a variety of T&F Cat # K11224, Chapter 4, Page 54, 15-9-2010 one-dimensional potential systems. In this chapter, we will discuss some of the work we have been doing in developing “SUSY” inspired methods for performing quantum many-body calculations and quantum scattering calculations. We begin with a brief overview of the SUSY theory and some of its elementary results. We then discuss how we have used the approach to develop both analytical and numerical solutions of the stationary Schrödinger equation. Finally, we conclude by discussing our recent extension of SUSY to higher dimensions and for scattering theory.
Factorization of quantum mechanical Hamiltonians has been a useful technique for some time. This procedure has been given an elegant description by supersymmetric quantum mechanics, and the subject has become well developed. We demonstrate that the existence of raising and lowering operators for the harmonic oscillator (and many other potentials) can be extended to their supersymmetric partners. The double supersymmetry (or a factorization chain) is used to obtain non-singular isospectral potentials, and the explicit expressions for the ladder operators, wavefunctions and probability densities are provided. This application avoids the technical complexities of the most general approaches, and requires relatively modest methods from supersymmetric quantum mechanics.
Supersymmetric quantum mechanics (SUSY QM) is used to determine the class of potentials that are solvable as well as to find their isospectral partners. To do that SUSY QM assumes the knowledge of the Witten superpotential as a particular solution of the Riccati equation involved in order to obtain the corresponding generalizations. Consequently, due to the fact that in statistical mechanics the internal energy is indeed known as a single temperature derivative of the Helmholtz free energy, a simple transformation has been proposed here in order to get, in an heuristic way, a Schrödinger-like thermodynamic (SLT) equation. In this proposal, the quantum Witten superpotential and the wavefunction correspond, in statistical physics, to the internal energy and to the canonical partition function respectively. With that, it is shown how all the results from SUSY QM can be incorporated in the statistical case, to find the generalized internal energy and partition functions as well as to generalize all the other related thermodynamical properties. As an example of the usefulness of the proposed SLT equation, the case of Boltzmann statistics has been considered explicitly and it was found that the corresponding generalized internal energy contain, as a particular case, the Bose–Einstein or the Fermi–Dirac probability distributions.
We extend the standard intertwining relations used in supersymmetrical (SUSY) quantum mechanics which involve real superpotentials to complex superpotentials. This allows us to deal with a large class of non-Hermitian Hamiltonians and to study in general the isospectrality between complex potentials. In very specific cases we can construct in a natural way "quasicomplex" potentials which we define as complex potentials having a global property so as to lead to a Hamiltonian with real spectrum. We also obtained a class of complex transparent potentials whose Hamiltonian can be intertwined to a free Hamiltonian. We provide a variety of examples both for the radial problem (half axis) and for the standard one-dimensional problem (the whole axis), including remarks concerning scattering problems.
We review SUSY in non-relativistic quantum mechanics as a powerful tool for studying one dimensional potentials and discuss some applications. The Dirac operatorial factorization method for the harmonic oscillator in QM is generalized to a broader scope. A Schr¨odinger second order operator can be factorized into two first-order ones by solving a Riccati equation and determining the corresponding superpotential. We apply the technique to square well, P¨oschl-Teller and finite barrier potentials, analyzing the resulting energy spectra and the transmission and reflection coefficients. Both discrete and continuous energy spectrum cases are discussed.