Equation packet

Internal representation and storage in ASCEND-II of a flowsheet which may contain hundreds or even thousands of variables is carried out by the GEV (Generator, Equation packet. Variable packet) method proposed by Berna, et al. (1980). Figure 5.8 shows (1) a flowsheet element, (2) the internal formulation of the element, and (3) the matrix representation of the clement. A generator is a subroutine. It calculates the necessary partial derivatives and equation residuals for the Newton-Raphson portion of a solution. Equation packets are groups of equations grouped together because they represent the equations of the process matrix reserved for a sin-... 

I i i(q,01 in configuration space, e.g. as defined by the possible values of the position coordinates q. This motion is given by the time evolution of the wave fiinction i(q,t), defined as die projection ( q r(t)) of the time-dependent quantum state i i(t)) on configuration space. Since the quantum state is a complete description of the system, the wave packet defining the probability density can be viewed as the quantum mechanical counterpart of the classical distribution F(q- i t), p - P t)). The time dependence is obtained by solution of the time-dependent Schrodinger equation... 

Dey B D, Askar A and Rabitz H 1998 Multidimensional wave packet dynamics within the fluid dynamical formulation of the Schrddinger equation J. Chem. Phys. 109 8770-82... 

Kouri D J, Huang Y, Zhu W and Hoffman D K 1994 Variational principles for the time-independent wave-packet-Schrddinger and wave-packet-Lippmann-Schwinger equations J. Chem. Phys. 100... 

We present state-to-state transition probabilities on the ground adiabatic state where calculations were performed by using the extended BO equation for the N = 3 case and a time-dependent wave-packet approach. We have already discussed this approach in the N = 2 case. Here, we have shown results at four energies and all of them are far below the point of Cl, that is, E = 3.0 eV. 

To deal with the problem of using a superposition of functions, Heller also tried using Gaussian wave packets with a fixed width as a time-dependent basis set for the representation of the evolving nuclear wave function [23]. Each frozen Gaussian function evolves under classical equations of motion, and the phase is provided by the classical action along the path... 

As shown above in Section UFA, the use of wavepacket dynamics to study non-adiabatic systems is a trivial extension of the methods described for adiabatic systems in Section H E. The equations of motion have the same form, but now there is a wavepacket for each electronic state. The motions of these packets are then coupled by the non-adiabatic terms in the Hamiltonian operator matrix elements. In contrast, the methods in Section II that use trajectories in phase space to represent the time evolution of the nuclear wave function cannot be... 

Electron Nuclear Dynamics (48) departs from a variational form where the state vector is both explicitly and implicitly time-dependent. A coherent state formulation for electron and nuclear motion is given and the relevant parameters are determined as functions of time from the Euler equations that define the stationary point of the functional. Yngve and his group have currently implemented the method for a determinantal electronic wave function and products of wave packets for the nuclei in the limit of zero width, a "classical" limit. Results are coming forth protons on methane (49), diatoms in laser fields (50), protons on water (51), and charge transfer (52) between oxygen and protons. 

In the DC-biased structures considered here, the dynamics are dominated by electronic states in the conduction band [1]. A simplified version of the theory assumes that the excitation occurs only at zone center. This reduces the problem to an n-level system (where n is approximately equal to the number of wells in the structure), which can be solved using conventional first-order perturbation theory and wave-packet methods. A more advanced version of the theory includes all of the hole states and electron states subsumed by the bandwidth of the excitation laser, as well as the perpendicular k states. In this case, a density-matrix picture must be used, which requires a solution of the time-dependent Liouville equation. Substituting the Hamiltonian into the Liouville equation leads to a modified version of the optical Bloch equations [13,15]. These equations can be solved readily, if the k states are not coupled (i.e., in the absence of Coulomb interactions). 

In the time dependent wave packet analysis (21) the Schrodinger equation... 

The cosine iterative equation [8] is the ancestor of the RWP method. Consider propagating a wave packet at time t forward in time to I + r. 

Equation (4) is a three-term recursion for propagating a wave packet, and, assuming one starts out with some 4>(0) and (r) consistent with Eq. (1), then the iterations of Eq. (4) will generate the correct wave packet. The difficulty, of course, is that the action of the cosine operator in Eq. (4) is of the same difficulty as evaluating the action of the exponential operator in Eq. (1), requiring many evaluations of H on the current wave packet. Gray [8], for example, employed a short iterative Lanczos method [9] to evaluate the cosine operator. However, there is a numerical simplification if the representation of H is real. In this case, if we decompose the wave packet into real and imaginary parts. 

We now illustrate the utility of Eq. (27) in relating the RWP dynamics based on the arccosine mapping, Eq. (16), to the usual time-dependent Schrodinger equation dynamics, Eq. (1). We carried out three-dimensional (total angular momentum 7 = 0) wave packet calculations for the... 

Our presentation of the basic principles of quantum mechanics is contained in the first three chapters. Chapter 1 begins with a treatment of plane waves and wave packets, which serves as background material for the subsequent discussion of the wave function for a free particle. Several experiments, which lead to a physical interpretation of the wave function, are also described. In Chapter 2, the Schrodinger differential wave equation is introduced and the wave function concept is extended to include particles in an external potential field. The formal mathematical postulates of quantum theory are presented in Chapter 3. 

We note that the wave packet (x, t) is the inverse Fourier transform of A k). The mathematical development and properties of Fourier transforms are presented in Appendix B. Equation (1.11) has the form of equation (B.19). According to equation (B.20), the Fourier transform A k) is related to (x, t) by... 

Thus, the wave packet P(jc, 0 represents a plane wave of wave number ko and angular frequency mo with its amplitude modulated by the factor B(x, i). This modulating function B x, i) depends on x and t through the relationship [x — (dm/dA )o/]. This situation is analogous to the case of two plane waves as expressed in equations (1.7) and (1.8). The modulating function B(x, t) moves in the positive x-direction with group velocity given by... 

In contrast to the group velocity for the two-wave case, as expressed in equation (1.9), the group velocity in (1.16) for the wave packet is not uniquely defined. The point ko is chosen arbitrarily and, therefore, the value at ko of the derivative dco/dk varies according to that choice. However, the range of k is... 

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