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Classical Limit of the Probability Density for a Perturbed Change in the Hamiltonian

R U E N N Su

Published Jan 1, 2004• 0 citations
OpenAlex

Abstract

The stationary perturbation series is derived from the time-dependent perturbation series up to any order by using a formula derived from the theory of divergent series. The probability density of the perturbed state turns out as the evolution of the density operator of the pure unperturbed initial state as h -+ 0. This result, for h -+ 0, indicates that the particle moves in the classical trajectory with the Hamiltonian H = Ho + V immediately after V is turned on, if it is in the trajectory of H0 initially. This confirms the classical dynamics. Further, the adiabatic theorem is introduced in order to get the same conclusion for arbitrary finite potential V.

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Adiabatic and nonadiabatic contributions to the energy of a system subject to a time-dependent perturbation: Complete separation and physical interpretation

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When a time-dependent perturbation acts on a quantum system that is initially in the nondegenerate ground state ∣0> of an unperturbed Hamiltonian H(0), the wave function acquires excited-state components ∣k> with coefficients c(k)(t) exp(-iE(k)t/ℏ), where E(k) denotes the energy of the unperturbed state ∣k>. It is well known that each coefficient c(k)(t) separates into an adiabatic term a(k)(t) that reflects the adjustment of the ground state to the perturbation--without actual transitions--and a nonadiabatic term b(k)(t) that yields the probability amplitude for a transition to the excited state. In this work, we prove that the energy at any time t also separates completely into adiabatic and nonadiabatic components, after accounting for the secular and normalization terms that appear in the solution of the time-dependent Schrödinger equation via Dirac's method of variation of constants. This result is derived explicitly through third order in the perturbation. We prove that the cross-terms between the adiabatic and nonadiabatic parts of c(k)(t) vanish, when the energy at time t is determined as an expectation value. The adiabatic term in the energy is identical to the total energy obtained from static perturbation theory, for a system exposed to the instantaneous perturbation λH'(t). The nonadiabatic term is a sum over excited states ∣k> of the transition probability multiplied by the transition energy. By evaluating the probabilities of transition to the excited eigenstates ∣k'(t)> of the instantaneous Hamiltonian H(t), we provide a physically transparent explanation of the result for E(t). To lowest order in the perturbation parameter λ, the probability of finding the system in state ∣k'(t)> is given by λ(2) ∣b(k)(t)∣(2). At third order, the transition probability depends on a second-order transition coefficient, derived in this work. We indicate expected differences between the results for transition probabilities obtained from this work and from Fermi's golden rule.

The Journal of Chemical Physics•Oct 26, 2012•12 citations

Tutorial: Perturbation Approximations to Asymptotic Quantum Transition Rates

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The orders of the perturbation approximation to the Schroedinger-picture time evolution operator in powers of the presumed-small perturbation part of the Hamiltonian operator are developed by the iteration of an identity; the possibly confusing switch to the interaction picture isn't needed. Those time-evolution operator approximations are sandwiched between two orthogonal, normalized eigenstates of the unperturbed part of the Hamiltonian operator to produce the transition amplitude approximations, whose calculation is reduced to quadrature when every occurrence of the perturbation part of the Hamiltonian operator in them is expanded in the unperturbed basis. That expansion also reveals the time-dependent parts of those approximations to be multiply nested integrals which in the long-time limit approach simple products of non-singular inverses (principle value plus delta function) of differences of unperturbed energy eigenvalues. Closely related to the long-time limits of transition amplitudes are the long-time averages of transition rates. When the unperturbed basis is that of free-particle states, sums over relevant final states of transition rates from an initial state, divided by the initial state's particle flux, produce cross sections. Here the perturbation approximations to generic quantum transition rates are parlayed to the corresponding approximations to differential cross sections for nonrelativistic-particle potential scattering.

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TIME-DEPENDENT PERTURBATION METHODS

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We now consider systems for which the Hamiltonian contains time-dependent interaction terms. In such cases we cannot reduce the time-dependent Schro¨dinger equation to an eigenvalue equation. However, if the time-dependent terms can be regarded as small perturbations, we can develop a form of perturbation theory that can be used to calculate the effects of time-dependent terms. Consider a system for which the Hamiltonian may be written as the sum of a dominant unperturbed part Hˆ0 and a small perturbation Hˆ ′ as Hˆ = Hˆ0 + λHˆ ′(t) , (10.1.1) where the unperturbed Hamiltonian Hˆ0 is independent of time, whereas the perturbation Hˆ ′ may depend on time. The parameter 0 < λ < 1 has been introduced to keep track of various orders of approximations as in the case of time-independent perturbation theory discussed in Chapter 8. The basic idea is that a small perturbation to the Hamiltonian will produce a small change in the wave function. For a time-dependent perturbation, this change means that a system, initially in a particular eigenstate of Hˆ0, will find itself in a time-dependent admixture of the eigenstates. Thus the time-dependent perturbation causes the system to undergo transition to different eigenstates of Hˆ0. So for time-dependent perturbations our interest lies in calculating the probabilities for transition to different states.

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The partial-wave Schrödinger equation with real boundary conditions is recast as an equation for the probability density. When a small additional potential is included, the changes in the bound-state energy eigenvalues are obtained, up to third order in the perturbation, purely in terms of the perturbing potential and the unperturbed probability density. Although the approach is different, our results are equivalent to those derived by Bender (Bender C M 1978 Advanced Mathematical Methods for Scientists and Engineers (New York: McGraw-Hill) p 330). Knowledge of neither the unperturbed energy spectrum nor the wavefunctions of excited states is required. Evaluations of the second-order energy shift are given for some soluble S -wave problems.

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In this chapter, we present some fundamental issues about approximation methods that are often used when a quantum-mechanical system is perturbed and about the relationship between classical and quantum mechanics. In Sec. 10.1 we introduce the stationary perturbation theory, while Sec. 10.2 is devoted to time-dependent perturbations. In Sec. 10.3 we briefly examine the adiabatic theorem. In Sec. 10.4 we introduce the variation method, an approximation method that is not based on perturbation theory. In Sec. 10.5 we discuss the classical limit of the quantum-mechanical equations, whereas in Sec. 10.6 we deal with the semiclassical approximation, in particular the WKB method. On the basis of the previous approximation methods in Sec. 10.7 we present scattering theory. Finally, in Sec. 10.8 we treat a method that has a wide range of applications: the path-integral method. Stationary perturbation theory Perturbation theory is a rather general approximation method that may be applied when a small additional force (the perturbation) acts on a system (the unperturbed system), whose quantum dynamics is fully known. If the disturbance is small, it modifies both the energy levels and the stationary states. This allows us to make an expansion in power series of a perturbation parameter, which is assumed to be small. Perturbation theory may be applied both to the case where the additional force is time-independent (in which case a stationary treatment suffices – the subject of the present section) as well as to the case where it explicitly depends on time.

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Nonlinear Schrodinger equation containing the time derivative of the probability density: A numerical study

Ji Luo

The simplest nonlinear Schrodinger equation that contains the time derivative of the probability density is investigated. This equation has the same stationary solutions as its linear counterpart, and these solutions are the eigenstates of the corresponding linear Hamiltonian. The equation leads to the usual continuity equation and thus maintains the unitarity of the wave function. For the non-stationary solutions, numerical calculations are carried out for the one-dimensional infinite square-well potential and for several time-dependent potentials that tend to the former as time increases. Results show that for various initial states, the wave function always evolves into some eigenstate of the corresponding linear Hamiltonian of the one-dimensional infinite square-well potential. For a small time-dependent perturbation potential, solutions present the process similar to the spontaneous transition between stationary states. For a periodical potential with an appropriate frequency, solutions present the process similar to the stimulated transition. This nonlinear Schrodinger equation thus presents the state evolution similar to the wave-function reduction.

arXiv:0912.4933•Dec 29, 2009•0 citations
The stationary perturbation series is derived from the time-dependent perturbation series up to any order by using a formula derived from the theory of divergent series. The probability density of the perturbed state turns out as the evolution of the density operator of the pure unperturbed initial state as h -+ 0. This result, for h -+ 0, indicates that the particle moves in the classical trajectory with the Hamiltonian H = Ho + V immediately after V is turned on, if it is in the trajectory of H0 initially. This confirms the classical dynamics. Further, the adiabatic theorem is introduced in order to get the same conclusion for arbitrary finite potential V.
When a time-dependent perturbation acts on a quantum system that is initially in the nondegenerate ground state ∣0> of an unperturbed Hamiltonian H(0), the wave function acquires excited-state components ∣k> with coefficients c(k)(t) exp(-iE(k)t/ℏ), where E(k) denotes the energy of the unperturbed state ∣k>. It is well known that each coefficient c(k)(t) separates into an adiabatic term a(k)(t) that reflects the adjustment of the ground state to the perturbation--without actual transitions--and a nonadiabatic term b(k)(t) that yields the probability amplitude for a transition to the excited state. In this work, we prove that the energy at any time t also separates completely into adiabatic and nonadiabatic components, after accounting for the secular and normalization terms that appear in the solution of the time-dependent Schrödinger equation via Dirac's method of variation of constants. This result is derived explicitly through third order in the perturbation. We prove that the cross-terms between the adiabatic and nonadiabatic parts of c(k)(t) vanish, when the energy at time t is determined as an expectation value. The adiabatic term in the energy is identical to the total energy obtained from static perturbation theory, for a system exposed to the instantaneous perturbation λH'(t). The nonadiabatic term is a sum over excited states ∣k> of the transition probability multiplied by the transition energy. By evaluating the probabilities of transition to the excited eigenstates ∣k'(t)> of the instantaneous Hamiltonian H(t), we provide a physically transparent explanation of the result for E(t). To lowest order in the perturbation parameter λ, the probability of finding the system in state ∣k'(t)> is given by λ(2) ∣b(k)(t)∣(2). At third order, the transition probability depends on a second-order transition coefficient, derived in this work. We indicate expected differences between the results for transition probabilities obtained from this work and from Fermi's golden rule.
The orders of the perturbation approximation to the Schroedinger-picture time evolution operator in powers of the presumed-small perturbation part of the Hamiltonian operator are developed by the iteration of an identity; the possibly confusing switch to the interaction picture isn't needed. Those time-evolution operator approximations are sandwiched between two orthogonal, normalized eigenstates of the unperturbed part of the Hamiltonian operator to produce the transition amplitude approximations, whose calculation is reduced to quadrature when every occurrence of the perturbation part of the Hamiltonian operator in them is expanded in the unperturbed basis. That expansion also reveals the time-dependent parts of those approximations to be multiply nested integrals which in the long-time limit approach simple products of non-singular inverses (principle value plus delta function) of differences of unperturbed energy eigenvalues. Closely related to the long-time limits of transition amplitudes are the long-time averages of transition rates. When the unperturbed basis is that of free-particle states, sums over relevant final states of transition rates from an initial state, divided by the initial state's particle flux, produce cross sections. Here the perturbation approximations to generic quantum transition rates are parlayed to the corresponding approximations to differential cross sections for nonrelativistic-particle potential scattering.
We now consider systems for which the Hamiltonian contains time-dependent interaction terms. In such cases we cannot reduce the time-dependent Schro¨dinger equation to an eigenvalue equation. However, if the time-dependent terms can be regarded as small perturbations, we can develop a form of perturbation theory that can be used to calculate the effects of time-dependent terms. Consider a system for which the Hamiltonian may be written as the sum of a dominant unperturbed part Hˆ0 and a small perturbation Hˆ ′ as Hˆ = Hˆ0 + λHˆ ′(t) , (10.1.1) where the unperturbed Hamiltonian Hˆ0 is independent of time, whereas the perturbation Hˆ ′ may depend on time. The parameter 0 < λ < 1 has been introduced to keep track of various orders of approximations as in the case of time-independent perturbation theory discussed in Chapter 8. The basic idea is that a small perturbation to the Hamiltonian will produce a small change in the wave function. For a time-dependent perturbation, this change means that a system, initially in a particular eigenstate of Hˆ0, will find itself in a time-dependent admixture of the eigenstates. Thus the time-dependent perturbation causes the system to undergo transition to different eigenstates of Hˆ0. So for time-dependent perturbations our interest lies in calculating the probabilities for transition to different states.
The partial-wave Schrödinger equation with real boundary conditions is recast as an equation for the probability density. When a small additional potential is included, the changes in the bound-state energy eigenvalues are obtained, up to third order in the perturbation, purely in terms of the perturbing potential and the unperturbed probability density. Although the approach is different, our results are equivalent to those derived by Bender (Bender C M 1978 Advanced Mathematical Methods for Scientists and Engineers (New York: McGraw-Hill) p 330). Knowledge of neither the unperturbed energy spectrum nor the wavefunctions of excited states is required. Evaluations of the second-order energy shift are given for some soluble S -wave problems.
In this chapter, we present some fundamental issues about approximation methods that are often used when a quantum-mechanical system is perturbed and about the relationship between classical and quantum mechanics. In Sec. 10.1 we introduce the stationary perturbation theory, while Sec. 10.2 is devoted to time-dependent perturbations. In Sec. 10.3 we briefly examine the adiabatic theorem. In Sec. 10.4 we introduce the variation method, an approximation method that is not based on perturbation theory. In Sec. 10.5 we discuss the classical limit of the quantum-mechanical equations, whereas in Sec. 10.6 we deal with the semiclassical approximation, in particular the WKB method. On the basis of the previous approximation methods in Sec. 10.7 we present scattering theory. Finally, in Sec. 10.8 we treat a method that has a wide range of applications: the path-integral method. Stationary perturbation theory Perturbation theory is a rather general approximation method that may be applied when a small additional force (the perturbation) acts on a system (the unperturbed system), whose quantum dynamics is fully known. If the disturbance is small, it modifies both the energy levels and the stationary states. This allows us to make an expansion in power series of a perturbation parameter, which is assumed to be small. Perturbation theory may be applied both to the case where the additional force is time-independent (in which case a stationary treatment suffices – the subject of the present section) as well as to the case where it explicitly depends on time.
The simplest nonlinear Schrodinger equation that contains the time derivative of the probability density is investigated. This equation has the same stationary solutions as its linear counterpart, and these solutions are the eigenstates of the corresponding linear Hamiltonian. The equation leads to the usual continuity equation and thus maintains the unitarity of the wave function. For the non-stationary solutions, numerical calculations are carried out for the one-dimensional infinite square-well potential and for several time-dependent potentials that tend to the former as time increases. Results show that for various initial states, the wave function always evolves into some eigenstate of the corresponding linear Hamiltonian of the one-dimensional infinite square-well potential. For a small time-dependent perturbation potential, solutions present the process similar to the spontaneous transition between stationary states. For a periodical potential with an appropriate frequency, solutions present the process similar to the stimulated transition. This nonlinear Schrodinger equation thus presents the state evolution similar to the wave-function reduction.