For a wavepacket representing a particle subject to a conservative force consideration is given to the evolution in time of the mean position and momentum and to the evolution of the spread of these quantities as measured by the mean square deviation from the mean. A closed system of equations involving these spreads is obtained by expanding the potential in powers about the mean position and by neglecting terms of third order or higher in the deviations from the mean, an approximation appropriate when the force does not vary too much over the width of the packet. These equations are solved in terms of the trajectories of a classical time-dependent oscillator. These trajectories can be found by differentiation of the trajectories for the force under consideration. In more than one dimension, or for more than one particle, the appropriate generalisation of the spread is the set of second-order correlations.
For a wavepacket representing a particle subject to a conservative force consideration is given to the evolution in time of the mean position and momentum and to the evolution of the spread of these quantities as measured by the mean square deviation from the mean. A closed system of equations involving these spreads is obtained by expanding the potential in powers about the mean position and by neglecting terms of third order or higher in the deviations from the mean, an approximation appropriate when the force does not vary too much over the width of the packet. These equations are solved in terms of the trajectories of a classical time-dependent oscillator. These trajectories can be found by differentiation of the trajectories for the force under consideration. In more than one dimension, or for more than one particle, the appropriate generalisation of the spread is the set of second-order correlations.
We develop methodology for performing time dependent quantum mechanical calculations by representing the wave function as a sum of Gaussian wave packets (GWP) each characterized by a set of parameters such as width, position, momentum, and phase. The problem of computing the time evolution of the wave function is thus reduced to that of finding the time evolution of the parameters in the Gaussians. This parameter motion is determined by minimizing the error made by replacing the exact wave function in the time dependent Schrödinger equation with its Gaussian representation approximant. This leads to first order differential equations for the time dependence of the parameters, and those describing the packet position and the momentum of each packet have some resemblance with the classical equations of motion. The paper studies numerically the strategy needed to achieve the best GWP representation of time dependent processes. The issues discussed are the representation of the initial wave function, the numerical stability and the solution of the differential equations giving the evolution of the parameters, and the analysis of the final wave function. Extensive comparisons are made with an approximate method which assumes that the Gaussians are independent and their width is smaller than the length scale over which the potential changes. This approximation greatly simplifies the calculations and has the advantage of a greater resemblance to classical mechanics, thus being more intuitive. We find, however, that its range of applications is limited to problems involving localized degrees of freedom that participate in the dynamic process for a very short time. Finally we give particular attention to the notion that the GWP representation of the wave function reduces the dynamics of one quantum degree of freedom to that of a set of pseudoparticles (each represented by one packet) moving according to a pseudoclassical (i.e., classical-like) mechanics whose ‘‘phase space’’ is described by a position and momentum as well as a complex phase and width.
The ψ(x,t) wavefunction of a Gaussian wavepacket spreading in free space (V(x)≡0) is expressed in a didactic form. The expression found is a product of pure real factors and pure phase factors. This makes it very easy to derive the expression for the probability density from the wavefunction. The physical meaning of each of the factors is analysed. Zusammenfassen. Die Wellenfunktion ψ(x,t) eines Gaußschen Wellenpaketes, welches sich bei der Ausbreitung im freien Raum (V(x)≡0) verbreitert, wird in einer didaktischen Form ausgedrückt. Der gefundene Ausdruck ist ein Produkt von reellen Faktoren und reinen Phasen-Faktoren. Dies vereinfacht die Herleitung des Ausdruckes für die Wahrscheinlichkeitsdichte aus der Wellenfunktion. Die physikalische Bedeutung von jedem Faktor wird analysiert. While writing a paper [1] about the time evolution of different wavepackets I wanted to find a didactic expression for the ψ(x,t) wavefunction of a Gaussian initial state. The particular expression that was finally constructed is different from those found in quantum mechanics texts [2 ,3]. Figure 1. x- and t-dependent parts of the wavefunction. (a), (b) and (c) show the time development of the real part of factor 1 , factor 2 and of the full ψ(x,t). The x, y scale is the same for all (a), (b) and (c). (d) shows the time development of the probability density ρ(x,t). The x, y scale is the same for all time instants. Atomic units are used. a = 2.5 Bohr = 0.13 nm, nm. The atomic time unit is 2.41 × 10 -17 s. See the text for details. Figure 2. t-dependent parts of the wavefunction. (a) shows the time dependent prefactor of factor 2 as function of time. (b) and (c) show the time dependence of the terms of factor 3 . Their real (full curve) and imaginary (broken curves) parts are plotted against time. The thin dashed horizontal lines in (b) show the asymptotes for t= ∞ . Atomic units are used. See the text for details. Initial state Our initial state is a simple Gaussian wavepacket of the form This wavepacket is a product of three factors: A normalization factor that makes the norm of the wavefunction unity. A plane wave factor that accounts for the non-zero momentum p 0 of the wavepacket. A bell-shaped localizing function with half width at half maximum . Time evolution The time development of the initial ψ 0 (x) state is given by [ 2 ]: This Fourier integral can be calculated easily with Gaussian integrals and leads to a wavefunction like Transformation of into didactic form Now we want to transform this into something more informative. First note that the centre of the wavepacket is moving with the group velocity . Hence it is worth writing instead of x 0 into the first term of the numerator in the exponential. Working this out gives the following result It is getting clearer already! Now let us get rid of the complex denominators! Utilizing this we get finally where arg z is the phase of the complex number z, i.e. . Our ψ(x,t) has three main factors ((7), (8) and (9)). The first factor (7) is a product of two pure real coefficients and a plane wave. This plane wave part of factor 1 and the entire second (8) and third (9) factors are pure phase factors , i.e. their magnitude is one. Hence it is very easy to calculate the probability density ; one has only to calculate the square of the pure real coefficients of factor 1 which gives: The three terms of ψ(x,t) are as follows. Factor 1. (Cf (7)) A Gaussian of the form (1). This is an expression having the same form as ψ 0 (x) but the centre of gravity of the Gaussian is moving with speed and its width is increased to . The maximum value of the Gaussian is decreasing as its width increases making the area under ρ(x,t) (total probability) constant (one). The time evolution of factor 1 is shown in figure 1(a). Factor 2. (Cf (8)) An x- and t-dependent phase factor that is quadratic in x. One can see from figure 1(b) that this factor oscillates faster for larger |x| values. This accounts for the fact that the higher momentum components of the initial Gaussian ψ 0 (x) move with higher velocities. The function which describes the time-dependent prefactor of the phase is . This function (cf figure 2(a)) is not monotonic in time. Its value is zero for t = 0 and t= ∞ and has a maximum at . Factor 3. (Cf (9)) An x-independent (but still t-dependent) phase factor. This phase factor is a product of two terms. The first term is a monotonic function of time while the second one is oscillating. The phase of the first term is zero for t = 0 (a(t) is pure real) and -π/4 for t= ∞ (a(t) is pure imaginary). The second term is where and it accounts for the time development of the plane wave component in factor 1 . These two phase factors are plotted in figures 2(b) and 2(c) against time. Acknowledgment This work was partially supported by the Hungarian OTKA grant No F 014236. References [1] Márk G I Influence of the wavepacket shape to its time development to be published [2] Cohen-Tannoudji C, Diu B and Laloë F 1977 Quantum Mechanics (New York: Wiley) [3] Merzbacher E 1970 Quantum Mechanics 2nd edn (New York: Wiley)
A semiclassical approximation is derived by using a family of wavepackets to map arbitrary wavefunctions into phase space. If the Hamiltonian can be approximated as linear over each individual wavepacket, as often done when presenting Ehrenfest's theorem, the resulting approximation is a linear first-order partial differential equation on phase space, which will be referred to as the Schrödinger-Ehrenfest or SE equation. This advectively transports wavefunctions along classical trajectories, so that as a trajectory is followed in time the amplitude remains constant while the phase changes by the action divided by ℏ. The wavefunction's squared-magnitude is a plausible phase space density and obeys Liouville's equation for the classical time evolution. This is a derivation of the Koopman-von~Neumann (KvN) formulation of classical mechanics, which previously was postulated but not derived. With the time-independent SE equation, continuity of the wavefunction requires the change of phase around any closed path in the torus covered by a classical trajectory to be an integer multiple of 2π, giving a standing wave picture of old quantum mechanics. While this applies to any system, for separable systems it gives Bohr-Sommerfeld quantization.
In this paper we develop a new approach to semiclassical dynamics which exploits the fact that extended wavefunctions for heavy particles (or particles in harmonic potentials) may be decomposed into time−dependent wave packets, which spread minimally and which execute classical or nearly classical trajectories. A Gaussian form for the wave packets is assumed and equations of motion are derived for the parameters characterizing the Gaussians. If the potential (which may be nonseparable in many coordinates) is expanded in a Taylor series about the instantaneous center of the (many−particle) wave packet, and up to quadratic terms are kept, we find the classical parameters of the wave packet (positions, momenta) obey Hamilton’s equation of motion. Quantum parameters (wave packet spread, phase factor, correlation terms, etc.) obey similar first order quantum equations. The center of the wave packet is shown to acquire a phase equal to the action integral along the classical path. State−specific quantum information is obtained from the wave packet trajectories by use of the superposition principle and projection techniques. Successful numerical application is made to the collinear He + H2 system widely used as a test case. Classically forbidden transitions are accounted for and obtained in the same manner as the classically allowed transitions; turning points present no difficulties and flux is very nearly conserved.
The authors study nonrelativistic particles and waves in N dimensions in a time-dependent potential V(r/l(t))/(l(t)) 2 , which describes a force field that expands and weakens as the scale factor l increases. If l 2 is a quadratic function of time, then, in a reference frame expanding with the system and employing clocks recalibrated to read a scaled time that depends on l(t), the classical and quantum evolutions can be described by a conservative Hamiltonian differing from the original one by an 'inertial' term quadratic in the position variables. The quantal 'expanding modes' form a complete set whose energies decrease and which carry current outwards from the centre of expansion. Non-equilibrium statistical ensembles can be constructed, expanding with the force field.
A quantum mechanics representation based on position (r), linear momentum(p) and energy(E) eigenvalues is presented here. A set of equations, explicitly independent on wave function, was derived relating these observables. In this view, a particle has a known trajectory and at any point on space there is a linear momentum associated. Trajectory here, can be viewed as if a measurement were taken continuously. This picture does not change current quantum mechanics interpretation, rather it comes as a new route of calculation. Also, wave function can be retrieved performing an integration in all space for linear momentum. Equations derived in this work, present a potential dependent on linear momentum originating what we call quantum force. A particle experiences a total force whose resultant is composed by classic and quantum force, evolving on time according to it. In terms of evaluation, a single particle could be described by a set of auxiliary particles named as wave particles(WP). They will start with a range of initial conditions and will collectively describe probabilistic aspects of quantum mechanics. We expect this route could be applied to many problems, such as multi-body systems.