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A Unique Perturbation Theory -- Adaptive Perturbation Theory

Xin Guo

Published Sep 28, 2020• 0 citations
OpenAlex

Abstract

The idea of adaptive perturbation theory is to divide a Hamiltonian into a solvable part and a perturbation part. The solvable part contains diagonal elements of Fock space from the interacting terms, which is different from the standard procedure of previous perturbation method. In this letter, we use the adaptive perturbation theory to extract the solvable elements in the two-particle system and obtain the energy spectrum of the solvable part. Then, we diagonalize the Hamiltonian to obtain the numerical solution. Finally, we compare two kind of values. The results show that the adaptive perturbation theory can be well applied to the strong coupling regime of two-particle system, and on the whole, with the increase of quantum number, two values are closer.

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The idea of adaptive perturbation theory is to divide a Hamiltonian into a solvable part and a perturbation part. The solvable part contains diagonal elements of Fock space from the interacting terms, which is different from the standard procedure of previous perturbation method. In this letter, we use the adaptive perturbation theory to extract the solvable elements in the two-particle system and obtain the energy spectrum of the solvable part. Then, we diagonalize the Hamiltonian to obtain the numerical solution. Finally, we compare two kind of values. The results show that the adaptive perturbation theory can be well applied to the strong coupling regime of two-particle system, and on the whole, with the increase of quantum number, two values are closer.
In many situations in physics, the Hamiltonian of a given system is so complicated that the solution to the stationary Schrodinger equation is practically impossible or very difficult. Therefore, some approximation methods are required. This chapter presents the time-independent perturbation theory, the procedure of finding corrections to non-degenerate eigenvalues and eigenvectors to a part of the Hamiltonian of a given system. The perturbation theory is appropriate when the Hamiltonian can be split into two parts. The perturbation theory can be applied to analyze the quantum properties of particles trapped in two closely coupled potential wells. By closely coupled wells, it is meant that these two wells are separated by a barrier. This is a typical situation in the studies of quantum dynamics of Bose–Einstein condensates. Using the first-order perturbation theory, one can find the eigenvalues and eigenvectors.
This report discusses two new ideas for using perturbation methods to solve the time-independent Schrödinger equation. The first concept begins with rewriting the perturbation equations in a form that is closely related to matrix diagonalization methods. That allows a simple, compact derivation of the standard (Rayleigh-Schrödinger) equations. But it also leads to a new iterative solution method that is not based on the usual power series expansion. The iterative method can also be used when the unperturbed system is two-fold degenerate. The second concept is quite different from the first but compatible with it. It is based on the fact that one can replace the true Hamiltonian with a synthetic Hamiltonian having the same eigenvalues. This approach allows one to cancel part of the perturbation and to reduce the size of the off-diagonal matrix elements, giving better convergence of the series. These methods are illustrated by application to three perturbed harmonic oscillator problems--a 1-D oscillator with a linear perturbation, a 1-D oscillator with a quartic perturbation, and a perturbed 2-D oscillator, which involves degenerate states. The iterative method and the synthetic Hamiltonian method are shown to give significantly better results than the standard method.
The concept of an effective Hamiltonian in Fock space is introduced. It is based on the division of the entire one-particle space into subspaces of ‘‘active’’ and ‘‘inactive’’ orbitals. The effective Fock space Hamiltonian has—for active model states—the same eigenvalues as the full Hamiltonian. The theory outlined in this context differs from that of paper I mainly in a different definition of the ‘‘diagonal part’’ of an operator, and in the fact that the ‘‘quasidegenerate case’’ applies throughout. The separation theorem, and as a consequence the connected diagram theorem, is shown to hold, in a more limited sense though, even for those normalizations where it did not in the context of universal wave and energy operators. Unlike in the theory of the ‘‘universal’’ operators of paper I the Fock space and n-particle Hilbert space approaches with analogous normalizations are no longer equivalent. In particular, the Primas normalization with a fully Lie-algebraic structure does not lead to a connected diagram expansion if it is formulated in n-particle Hilbert space, only so in a Fock space formulation. In n-particle Hilbert space with the present definition of the diagonal part of an operator the normalizations b (‘‘canonical’’) and c (‘‘Primas’’) happen to agree. As an alternative to the construction of the wave and energy operator W and L by perturbation theory the nonperturbative approach is presented as a generalization of the coupled-cluster method, in detail both in the intermediate and in the unitary normalization. In the unitary variant only a linear system for σ (the logarithm of the wave operator) has to be solved in order to get L correct through fifth order in perturbation theory with important contributions of higher orders included. A generalization of the Hartree–Fock method to Fock space theory is outlined, which guarantees stationarity of all (active) eigenstates with respect to one-particle transformations. A generalized electron pair theory is also defined. An analysis of the necessary computational steps shows that the nonperturbative approaches do not require significantly more computational effort than perturbation theory to the corresponding order. As a numerical example the H2 molecule in a small basis is discussed.
The number of quantum systems for which the stationary Schrodinger equation is exactly solvable is very limited. These systems constitute the basic elements of the quantum theory of perturbation. The exact polynomial solutions for real quantum potential systems provided by the use of Lagrange interpolation allows further development of the quantum perturbation theory. In fact, the first order of correction for the value of the energy appears to be sufficient since the chosen perturbation Hamiltonian is very small or even negligible compared to the main Hamiltonian. Here, we use the perturbation theory to derive polynomial solutions, and we then find that our approximated results agree very well with previous published or numerically achieved ones. We believe that this study is an operational tool for the verification and improvement of numerical and approximate methods.
By splitting a Hamiltonian into two parts, using the solvability of eigenvalue problem of one part of the Hamiltonian, proving a useful identity and deducing an expansion formula of power of operator binomials, we obtain an explicit and general form of time evolution operator in the representation of solvable part of the Hamiltonian. Further we find out an exact solution of Schrödinger equation in a general time-independent quantum system, and write down its concrete form when the solvable part of this Hamiltonian is taken as the kinetic energy term. Comparing our exact solution with the usual perturbation theory makes some features and significance of our solution clear. Moreover, through deriving out the improved forms of the zeroth, first, second and third order perturbed solutions including the partial contributions from the higher order even all order approximations, we obtain the improved transition probability. In special, we propose the revised Fermi's golden rule. Then we apply our scheme to obtain the improved forms of perturbed energy and perturbed state. In addition, we study an easy understanding example to illustrate our scheme and show its advantage. All of this implies the physical reasons and evidences why our exact solution and perturbative scheme are formally explicit, actually calculable, operationally efficient, conclusively more accurate. Therefore our exact solution and perturbative scheme can be thought of theoretical developments of quantum dynamics. Further applications of our results in quantum theory can be expected.