Use of a fast Fourier transform (FFT) 3D
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Burke Ritchie; Charles A. Weatherford
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Article
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1998
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John Wiley and Sons
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English
β 349 KB
π 1 views
An implicit split-operator FFT algorithm for the numerical solution of the time-dependent Schrodinger equation is implemented for the electronic structure of αΈ¦q and and H . The covalent versus separated-atoms behavior is described by two 2 2 distinct steady states to which the imaginary-time Schrodi