Basis grid

Note that equation (A3.11.1881 includes a quantum mechanical trace, which implies a sum over states. The states used for this evaluation are arbitrary as long as they form a complete set and many choices have been considered in recent work. Much of this work has been based on wavepackets [46] or grid point basis frmctions [47]. 

Iterative approaches, including time-dependent methods, are especially successfiil for very large-scale calculations because they generally involve the action of a very localized operator (the Hamiltonian) on a fiinction defined on a grid. The effort increases relatively mildly with the problem size, since it is proportional to the number of points used to describe the wavefiinction (and not to the cube of the number of basis sets, as is the case for methods involving matrix diagonalization). Present computational power allows calculations... 

This subject has received little attention in the context of pressure vessel bursts. Pittman (1976) studied it using a two-dimensional numerical code. However, his results are inconclusive, because the number of cases he studied was small and because the grid he used was coarse. Baker et al. (1975) recommend, on the basis of experimental results with high explosives, the use of a method described in detail in Section 6.3.3. That is, multiply the volume of the explosion by 2, read the overpressure and impulse from graphs for firee-air bursts, and multiply them by a factor depending on the range. 

The goal of pseudospectral methods is to reduce the formal dependence of the Coulomb and Exchange operators in the basis set representation (two-electron integrals, eq. (3.51)) to This can be accomplished by switching between a grid... 

As the number of grid points increases, this approximation becomes better. The reduction in the formal scaling from to comes from the fact that the summations involve GM operations, G being the number of grid points, which typically will be linearly dependent on the number of basis functions M, i.e. GM- M. ... 

Each time step thus involves a calculation of the effect of the Hamilton operator acting on the wave function. In fully quantum methods the wave function is often represented on a grid of points, these being the equivalent of basis functions for an electronic wave function. The effect of the potential energy operator is easy to evaluate, as it just involves a multiplication of the potential at each point with the value of the wave function. The kinetic energy operator, however, involves the derivative of the wave function, and a direct evaluation would require a very dense set of grid points for an accurate representation. 

An important role in the theory of difference schemes is played by the identities serving on this basis as grid analogs of integration by parts ... 

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