Scattering calculations

Figure A3.7.6. Photoelectron spectrum of. Here the F is complexed to para-R - Solid curve experimental results. Dashed curve simulated spectrum from scattering calculation on ab initio surface.

One nice thing about H in mass-scaled coordinates is that it is identical to the Hamiltonian of a mass point movmg in two dimensions. This is convenient for visualizing trajectory motions or wavepackets, so the mass-scaled coordinates are commonly used for plotting data from scattering calculations. 

Ediund A and Peskin U 1998 A parallel Green s operator for multidimensional quantum scattering calculations Int. J. Quantum Chem. 69 167... 

Peskin U, Miller W H and Ediund A 1995 Quantum time evolution in time-dependent fields and time-independent reactive-scattering calculations via an efficient Fourier grid preconditioner J. Chem. Phys. 103 10 030... 

Rehr J J, Albers R C and Zabinski S I 1992 High order multiple scattering calculation of x-ray absorption fine structure Phys. Rev. Lett. 69 3397-400... 

Scattering Calculation with the Quasi-Jahn-Teller Model... 

D.M.C. Nicholson, G.M. Stocks, Y. Wang, W.A. Shelton, Z. Szotek, and W.M. Temmer-man. Stationary nature of the density-functional free energy Application to accelerated multiple-scattering calculations, Phys. Rev. B 50 14686 (1994). 

FULL MULTIPLE SCATTERING CALCULATIONS ON HgTe UNDER HIGH PRESSURE AT THE MERCURY L3 X-RAY ABSORPTION EDGE... 

The RWP method also has features in common with several other accurate, iterative approaches to quantum dynamics, most notably Mandelshtam and Taylor s damped Chebyshev expansion of the time-independent Green s operator [4], Kouri and co-workers time-independent wave packet method [5], and Chen and Guo s Chebyshev propagator [6]. Kroes and Neuhauser also implemented damped Chebyshev iterations in the time-independent wave packet context for a challenging surface scattering calculation [7]. The main strength of the RWP method is that it is derived explicitly within the framework of time-dependent quantum mechanics and allows one to make connections or interpretations that might not be as evident with the other approaches. For example, as will be shown in Section IIB, it is possible to relate the basic iteration step to an actual physical time step. 

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