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The Journal of Chemical Physics

Transmission function vs energy splitting in tunneling calculations

Jerome H. Weiner

Published Dec 1, 1978• 43 citations
Publisher

Abstract

Two methods have been widely employed for computing tunneling rates in a double-well potential, one based on a transmission function, the second on energy splitting. Semiclassical calculations (Brickmann and Zimmermann) show that the transmission method leads to lower rates than the splitting method. It is shown here without employing the semiclassical approximation that a more accurate relation between the energy splitting and the transmittion function may be obtained by using a decomposition of the stationary states into scattering states. This relation is then used to provide an analytical basis for the usual heuristic picture in which the particle oscillates with classical frequency in one well and has a probability of tunneling to the other well equal to the transmission function in each classical period of oscillation. It is concluded that the transmission method should give more meaningful results, particularly in situations where interactions of the system with a heat bath have significant effects in the tunneling times predicted by the splitting method. This is in accord with previous work in which both methods were used in an attempt to fit experimental data for hydrogen diffusion in niobium.

DOI
10.1063/1.436525

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Transmission function vs energy splitting in tunneling calculations. II. Computer simulation results

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An idealized model for the quantum tunneling of a particle in interaction with a heat bath is studied by computer simulation. The model may be motivated by consideration of a bound hydrogen–oxygen pair in a metal lattice; the H atom is treated quantum mechanically, the O atom is treated classically, and a double-well potential couples the two. In order to represent the O atom interactions with the rest of the lattice as heat bath, its motion is described by a classical Langevin equation. Computer simulation of the model shows that, with all other parameters held fixed, tunneling through low energy barriers is governed by energy splitting, while for high energy barriers the transmission approach agrees well with simulation results.

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A semiclassical theory of multidimensional tunneling is formulated to calculate the tunneling wave function, energy splitting in a double well and decay rate constant from a metastable state. First, the tunneling wave function is calculated by analytic continuation of a quantized torus prepared in analytic forms using either the Chapman–Garrett–Miller method or the Birkhoff–Gustavson normal form method. For a weakly nonintegrable system, tunnelings are confirmed to be classified into two qualitatively different domains; pure tunneling in the I region and mixed tunneling in the C region. Semiclassical wave functions agree with quantum mechanical ones within a few percent both in classically allowed and tunneling regions. Breakdown of this simple picture is exemplified for cases of relatively strong couplings. Second, expressions of the tunneling energy splitting in a double well potential and the decay rate from a metastable state are derived. The wave function near a well formulated above is connected with the semiclassical Green’s function in the deep tunneling region. The latter is expressed by complex trajectories which start from the complex quantized torus. A preliminary numerical comparison with the quantum mechanical value is also done for the energy splitting.

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Extraction of tunneling splittings from a real time semiclassical propagation

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The Journal of Chemical Physics•Jun 8, 1998•38 citations
Two methods have been widely employed for computing tunneling rates in a double-well potential, one based on a transmission function, the second on energy splitting. Semiclassical calculations (Brickmann and Zimmermann) show that the transmission method leads to lower rates than the splitting method. It is shown here without employing the semiclassical approximation that a more accurate relation between the energy splitting and the transmittion function may be obtained by using a decomposition of the stationary states into scattering states. This relation is then used to provide an analytical basis for the usual heuristic picture in which the particle oscillates with classical frequency in one well and has a probability of tunneling to the other well equal to the transmission function in each classical period of oscillation. It is concluded that the transmission method should give more meaningful results, particularly in situations where interactions of the system with a heat bath have significant effects in the tunneling times predicted by the splitting method. This is in accord with previous work in which both methods were used in an attempt to fit experimental data for hydrogen diffusion in niobium.
An idealized model for the quantum tunneling of a particle in interaction with a heat bath is studied by computer simulation. The model may be motivated by consideration of a bound hydrogen–oxygen pair in a metal lattice; the H atom is treated quantum mechanically, the O atom is treated classically, and a double-well potential couples the two. In order to represent the O atom interactions with the rest of the lattice as heat bath, its motion is described by a classical Langevin equation. Computer simulation of the model shows that, with all other parameters held fixed, tunneling through low energy barriers is governed by energy splitting, while for high energy barriers the transmission approach agrees well with simulation results.
A semiclassical theory of multidimensional tunneling is formulated to calculate the tunneling wave function, energy splitting in a double well and decay rate constant from a metastable state. First, the tunneling wave function is calculated by analytic continuation of a quantized torus prepared in analytic forms using either the Chapman–Garrett–Miller method or the Birkhoff–Gustavson normal form method. For a weakly nonintegrable system, tunnelings are confirmed to be classified into two qualitatively different domains; pure tunneling in the I region and mixed tunneling in the C region. Semiclassical wave functions agree with quantum mechanical ones within a few percent both in classically allowed and tunneling regions. Breakdown of this simple picture is exemplified for cases of relatively strong couplings. Second, expressions of the tunneling energy splitting in a double well potential and the decay rate from a metastable state are derived. The wave function near a well formulated above is connected with the semiclassical Green’s function in the deep tunneling region. The latter is expressed by complex trajectories which start from the complex quantized torus. A preliminary numerical comparison with the quantum mechanical value is also done for the energy splitting.
The tunneling effect is the most popular phenomenon of quantum physics and is present in modern physical theories. Still, the most important features of this effect are already present in toy models - low dimensional quantum mechanics with high potential barriers. Even these simple systems cannot be solved analytically and approximations have to be made. Tunneling is closely related to splitting of the ground state energy which is degenerate in the classical limit. In this thesis we use two methods to estimate the energy splitting in one dimensional quantum mechanics. In semi-classical approximation the splitting is calculated in the weak coupling limit. The other approach, Tamm-Dancoff method gives very precise numerical results for finite coupling. Comparing these two approaches we are able to confirm results of the semi-classical approximation and determine range of its applicability. Several potentials are considered: anharmonic double well, cosine potential and cosine potential in periodic space with finite number of minima. We also address a non-generic problem of anharmonic triple well potential.
A real-time functional-integral method is used to derive an effective action that gives the transmission spectrum of a tunneling particle interacting with a bath of harmonic oscillators. The transmission spectum is expressed in terms of double functional integrals with respect to the coordinate of the particle which are evaluated by means of the stationary-phase approximation. The equations of motion for the stationary-phase trajectories are solved exactly for an arbitrary spectral density function of the bath, and the obtained solutions are used to find the transmission spectra for specific examples. For a bath with single frequency \ensuremath{\omega}, an analytic expression of the transmission spectrum is obtained which covers from the sudden tunneling (\ensuremath{\omega}T0{\mathit{T}}_{0}T0​\ensuremath{\ll}1) to the adiabatic one (\ensuremath{\omega}T0{\mathit{T}}_{0}T0​\ensuremath{\gg}1), where T0{\mathit{T}}_{0}T0​ is the time it would take a classical particle to traverse the inverted bare potential barrier. For a bath with an Ohmic spectrum, the differential tunneling conductance at low bias voltage V and for \ensuremath{\eta}T0{\mathit{T}}_{0}T0​\ensuremath{\ll}1 is found to obey a power law \ensuremath{\sim}(eVT0{\mathit{eVT}}_{0}eVT0​/\ensuremath{\Elzxh}${)}^{\mathrm{\ensuremath{\eta}}{\mathit{T}}_{0}{\mathit{S}}_{0}/2\mathrm{\ensuremath{\pi}}\mathrm{\ensuremath{\Elzxh}}}$, where \ensuremath{\eta} is the friction coefficient and S0{\mathit{S}}_{0}S0​ is the tunneling exponent in the absence of interaction. \textcopyright{} 1996 The American Physical Society.
Abstract Stochastic fluctuation of barrier height and width of a symmetric double well plays a very significant role in the corresponding dynamics by increasing the semiclassical transmission probability and Shannon entropy of the system. The population of the system has been observed to be spread into several under barrier states starting from the or [ , where and are the wave functions describing the two lowest degenerate states] in presence of the stochastic fluctuation. This distribution over several states is manifested by steady increase in Shannon entropy. However, any arbitrary value of the stochastic fluctuation cannot increase the populations of the upper energy states and consequently no gain in the net value of Shannon entropy results. There is an optimum frequency for which the Shannon entropy passes through a maximum, which is also found out in this work. We have also calculated the semiclassical WKB like transmission probability as a function of time and it is clear that the random fluctuation of barrier causes the transmission probability to increase to a significant amount. As the total energy of the system remains below the potential barrier, this transmission probability is equivalent to tunneling probability. It has been clearly shown that if the fluctuation is made to be periodic (without changing the frequency and magnitude of the fluctuation) it cannot effect any significant change in the overall dynamics.