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Use of fast Fourier transform computational methods in electron scattering
Author(s) -
Ritchie Burke,
Riley Merle E.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.938
Subject(s) - fast fourier transform , scattering , fourier transform , schrödinger equation , diagonal , electron , quantum mechanics , physics , electron scattering , atom (system on chip) , fourier series , mathematical analysis , mathematics , geometry , algorithm , computer science , embedded system
Two methods are studied for elastic electron–atom and electron–molecule elastic scattering. The first is a numerical solution of the time‐dependent Schrödinger equation suitable for continuum states; the second is a convergent modified Born series of the time‐independent integral Schrödinger (Lippmann–Schwinger) equation. Both methods make use of fast Fourier transform (FFT) computational methods in order to bring the free‐electron Green's function into diagonal form. A large advantage of this methodology is the ability to describe scattering from targets of any geometry and at any collision energy by using 3D FFTs to accomplish the labor of evaluating spatially complex collision kernels. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002